data_ALA # _chem_comp.id ALA _chem_comp.name ALANINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 89.093 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ALA N N N 0 1 N N N 2.281 26.213 12.804 -0.966 0.493 1.500 1 ALA CA CA C 0 1 N N S 1.169 26.942 13.411 0.257 0.418 0.692 2 ALA C C C 0 1 N N N 1.539 28.344 13.874 -0.094 0.017 -0.716 3 ALA O O O 0 1 N N N 2.709 28.647 14.114 -1.056 -0.682 -0.923 4 ALA CB CB C 0 1 N N N 0.601 26.143 14.574 1.204 -0.620 1.296 5 ALA OXT OXT O 0 1 N Y N 0.523 29.194 13.997 0.661 0.439 -1.742 6 ALA H H H 0 1 N N N 2.033 25.273 12.493 -1.383 -0.425 1.482 7 ALA HN2 HN2 H 0 1 N Y N 3.080 26.184 13.436 -0.676 0.661 2.452 8 ALA HA HA H 0 1 N N N 0.399 27.067 12.613 0.746 1.392 0.682 9 ALA HB1 1HB H 0 1 N N N -0.247 26.699 15.037 1.459 -0.330 2.316 10 ALA HB2 2HB H 0 1 N N N 0.308 25.110 14.270 0.715 -1.594 1.307 11 ALA HB3 3HB H 0 1 N N N 1.384 25.876 15.321 2.113 -0.676 0.697 12 ALA HXT HXT H 0 1 N Y N 0.753 30.069 14.286 0.435 0.182 -2.647 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ALA N CA SING N N 1 ALA N H SING N N 2 ALA N HN2 SING N N 3 ALA CA C SING N N 4 ALA CA CB SING N N 5 ALA CA HA SING N N 6 ALA C O DOUB N N 7 ALA C OXT SING N N 8 ALA CB HB1 SING N N 9 ALA CB HB2 SING N N 10 ALA CB HB3 SING N N 11 ALA OXT HXT SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ALA SMILES CACTVS 2.87 C[C@H](N)C(O)=O ALA SMILES_CANONICAL CACTVS 2.87 CC(N)C(O)=O ALA INCHI InChi 1 InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 ALA SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H](C(=O)O)N ALA SMILES OpenEye/OEToolkits 1.4.2 CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id ALA _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-aminopropanoic acid" # data_ALA_LEO2 # _chem_comp.id ALA_LEO2 _chem_comp.name "L-ALALINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H5 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 87.077 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ALA_LEO2 N N N -1 1 N N N 2.281 26.213 12.804 ? ? ? 1 ALA_LEO2 CA CA C 0 1 N N S 1.169 26.942 13.411 ? ? ? 2 ALA_LEO2 C C C 0 1 N N N 1.539 28.344 13.874 ? ? ? 3 ALA_LEO2 O O O 0 1 N N N 2.709 28.647 14.114 ? ? ? 4 ALA_LEO2 CB CB C 0 1 N N N 0.601 26.143 14.574 ? ? ? 5 ALA_LEO2 OXT OXT O -1 1 N Y N 0.523 29.194 13.997 ? ? ? 6 ALA_LEO2 H H H 0 1 N N N 2.033 25.273 12.493 ? ? ? 7 ALA_LEO2 HA HA H 0 1 N N N 0.399 27.067 12.613 ? ? ? 8 ALA_LEO2 HB1 1HB H 0 1 N N N -0.247 26.699 15.037 ? ? ? 9 ALA_LEO2 HB2 2HB H 0 1 N N N 0.308 25.110 14.270 ? ? ? 10 ALA_LEO2 HB3 3HB H 0 1 N N N 1.384 25.876 15.321 ? ? ? 11 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ALA_LEO2 N CA SING N N 1 ALA_LEO2 N H SING N N 2 ALA_LEO2 CA C SING N N 3 ALA_LEO2 CA CB SING N N 4 ALA_LEO2 CA HA SING N N 5 ALA_LEO2 C O DOUB N N 6 ALA_LEO2 C OXT SING N N 7 ALA_LEO2 CB HB1 SING N N 8 ALA_LEO2 CB HB2 SING N N 9 ALA_LEO2 CB HB3 SING N N 10 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ALA_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H](C(=O)[O-])[NH-] ALA_LEO2 SMILES OpenEye/OEToolkits 1.4.2 CC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id ALA_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidylpropanoate # data_ALA_LEO2H # _chem_comp.id ALA_LEO2H _chem_comp.name "L-ALALINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H6 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 88.085 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ALA_LEO2H N N N -1 1 N N N 2.281 26.213 12.804 ? ? ? 1 ALA_LEO2H CA CA C 0 1 N N S 1.169 26.942 13.411 ? ? ? 2 ALA_LEO2H C C C 0 1 N N N 1.539 28.344 13.874 ? ? ? 3 ALA_LEO2H O O O 0 1 N N N 2.709 28.647 14.114 ? ? ? 4 ALA_LEO2H CB CB C 0 1 N N N 0.601 26.143 14.574 ? ? ? 5 ALA_LEO2H OXT OXT O 0 1 N Y N 0.523 29.194 13.997 ? ? ? 6 ALA_LEO2H H H H 0 1 N N N 2.033 25.273 12.493 ? ? ? 7 ALA_LEO2H HA HA H 0 1 N N N 0.399 27.067 12.613 ? ? ? 8 ALA_LEO2H HB1 1HB H 0 1 N N N -0.247 26.699 15.037 ? ? ? 9 ALA_LEO2H HB2 2HB H 0 1 N N N 0.308 25.110 14.270 ? ? ? 10 ALA_LEO2H HB3 3HB H 0 1 N N N 1.384 25.876 15.321 ? ? ? 11 ALA_LEO2H HXT HXT H 0 1 N Y N 0.753 30.069 14.286 ? ? ? 12 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ALA_LEO2H N CA SING N N 1 ALA_LEO2H N H SING N N 2 ALA_LEO2H CA C SING N N 3 ALA_LEO2H CA CB SING N N 4 ALA_LEO2H CA HA SING N N 5 ALA_LEO2H C O DOUB N N 6 ALA_LEO2H C OXT SING N N 7 ALA_LEO2H CB HB1 SING N N 8 ALA_LEO2H CB HB2 SING N N 9 ALA_LEO2H CB HB3 SING N N 10 ALA_LEO2H OXT HXT SING N N 11 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ALA_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H](C(=O)O)[NH-] ALA_LEO2H SMILES OpenEye/OEToolkits 1.4.2 CC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id ALA_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxyethyl]azanide # data_ALA_LFOH # _chem_comp.id ALA_LFOH _chem_comp.name "L-ALALINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 89.093 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ALA_LFOH N N N 0 1 N N N 2.281 26.213 12.804 ? ? ? 1 ALA_LFOH CA CA C 0 1 N N S 1.169 26.942 13.411 ? ? ? 2 ALA_LFOH C C C 0 1 N N N 1.539 28.344 13.874 ? ? ? 3 ALA_LFOH O O O 0 1 N N N 2.709 28.647 14.114 ? ? ? 4 ALA_LFOH CB CB C 0 1 N N N 0.601 26.143 14.574 ? ? ? 5 ALA_LFOH OXT OXT O 0 1 N Y N 0.523 29.194 13.997 ? ? ? 6 ALA_LFOH HA HA H 0 1 N N N 0.399 27.067 12.613 ? ? ? 7 ALA_LFOH HB1 1HB H 0 1 N N N -0.247 26.699 15.037 ? ? ? 8 ALA_LFOH HB2 2HB H 0 1 N N N 0.308 25.110 14.270 ? ? ? 9 ALA_LFOH HB3 3HB H 0 1 N N N 1.384 25.876 15.321 ? ? ? 10 ALA_LFOH HXT HXT H 0 1 N Y N 0.753 30.069 14.286 ? ? ? 11 ALA_LFOH H1 H1 H 0 1 N N N 2.083 26.047 11.838 ? ? ? 12 ALA_LFOH H2 H2 H 0 1 N N N 3.118 26.755 12.884 ? ? ? 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ALA_LFOH N CA SING N N 1 ALA_LFOH CA C SING N N 2 ALA_LFOH CA CB SING N N 3 ALA_LFOH CA HA SING N N 4 ALA_LFOH C O DOUB N N 5 ALA_LFOH C OXT SING N N 6 ALA_LFOH CB HB1 SING N N 7 ALA_LFOH CB HB2 SING N N 8 ALA_LFOH CB HB3 SING N N 9 ALA_LFOH OXT HXT SING N N 10 ALA_LFOH H1 N SING N N 11 ALA_LFOH H2 N SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ALA_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H](C(=O)O)N ALA_LFOH SMILES OpenEye/OEToolkits 1.4.2 CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id ALA_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-aminopropanoic acid" # data_ALA_LFZW # _chem_comp.id ALA_LFZW _chem_comp.name "L-ALALINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O2" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 89.093 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ALA_LFZW N N N 1 1 N N N 2.281 26.213 12.804 ? ? ? 1 ALA_LFZW CA CA C 0 1 N N S 1.169 26.942 13.411 ? ? ? 2 ALA_LFZW C C C 0 1 N N N 1.539 28.344 13.874 ? ? ? 3 ALA_LFZW O O O 0 1 N N N 2.709 28.647 14.114 ? ? ? 4 ALA_LFZW CB CB C 0 1 N N N 0.601 26.143 14.574 ? ? ? 5 ALA_LFZW OXT OXT O -1 1 N Y N 0.523 29.194 13.997 ? ? ? 6 ALA_LFZW HA HA H 0 1 N N N 0.399 27.067 12.613 ? ? ? 7 ALA_LFZW HB1 1HB H 0 1 N N N -0.247 26.699 15.037 ? ? ? 8 ALA_LFZW HB2 2HB H 0 1 N N N 0.308 25.110 14.270 ? ? ? 9 ALA_LFZW HB3 3HB H 0 1 N N N 1.384 25.876 15.321 ? ? ? 10 ALA_LFZW H1 H1 H 0 1 N N N 2.083 26.047 11.838 ? ? ? 11 ALA_LFZW H2 H2 H 0 1 N N N 3.118 26.755 12.884 ? ? ? 12 ALA_LFZW H3 H3 H 0 1 N N N 2.403 25.339 13.275 ? ? ? 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ALA_LFZW N CA SING N N 1 ALA_LFZW CA C SING N N 2 ALA_LFZW CA CB SING N N 3 ALA_LFZW CA HA SING N N 4 ALA_LFZW C O DOUB N N 5 ALA_LFZW C OXT SING N N 6 ALA_LFZW CB HB1 SING N N 7 ALA_LFZW CB HB2 SING N N 8 ALA_LFZW CB HB3 SING N N 9 ALA_LFZW H1 N SING N N 10 ALA_LFZW H2 N SING N N 11 ALA_LFZW H3 N SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ALA_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H](C(=O)[O-])[NH3+] ALA_LFZW SMILES OpenEye/OEToolkits 1.4.2 CC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id ALA_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumylpropanoate # data_ALA_LL # _chem_comp.id ALA_LL _chem_comp.name "L-ALALINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H5 N O" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 71.078 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ALA_LL N N N -1 1 N N N 2.281 26.213 12.804 ? ? ? 1 ALA_LL CA CA C 0 1 N N S 1.169 26.942 13.411 ? ? ? 2 ALA_LL C C C -1 1 N N N 1.539 28.344 13.874 ? ? ? 3 ALA_LL O O O 0 1 N N N 2.709 28.647 14.114 ? ? ? 4 ALA_LL CB CB C 0 1 N N N 0.601 26.143 14.574 ? ? ? 5 ALA_LL H H H 0 1 N N N 2.033 25.273 12.493 ? ? ? 6 ALA_LL HA HA H 0 1 N N N 0.399 27.067 12.613 ? ? ? 7 ALA_LL HB1 1HB H 0 1 N N N -0.247 26.699 15.037 ? ? ? 8 ALA_LL HB2 2HB H 0 1 N N N 0.308 25.110 14.270 ? ? ? 9 ALA_LL HB3 3HB H 0 1 N N N 1.384 25.876 15.321 ? ? ? 10 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ALA_LL N CA SING N N 1 ALA_LL N H SING N N 2 ALA_LL CA C SING N N 3 ALA_LL CA CB SING N N 4 ALA_LL CA HA SING N N 5 ALA_LL C O DOUB N N 6 ALA_LL CB HB1 SING N N 7 ALA_LL CB HB2 SING N N 8 ALA_LL CB HB3 SING N N 9 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ALA_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H]([C-]=O)[NH-] ALA_LL SMILES OpenEye/OEToolkits 1.4.2 CC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id ALA_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-oxopropan-2-yl]azanide # data_ALA_LSN3 # _chem_comp.id ALA_LSN3 _chem_comp.name "L-ALALINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O" _chem_comp.mon_nstd_parent_comp_id ALA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 73.094 _chem_comp.one_letter_code A _chem_comp.three_letter_code ALA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ALA_LSN3 N N N 1 1 N N N 2.281 26.213 12.804 ? ? ? 1 ALA_LSN3 CA CA C 0 1 N N S 1.169 26.942 13.411 ? ? ? 2 ALA_LSN3 C C C -1 1 N N N 1.539 28.344 13.874 ? ? ? 3 ALA_LSN3 O O O 0 1 N N N 2.709 28.647 14.114 ? ? ? 4 ALA_LSN3 CB CB C 0 1 N N N 0.601 26.143 14.574 ? ? ? 5 ALA_LSN3 HA HA H 0 1 N N N 0.399 27.067 12.613 ? ? ? 6 ALA_LSN3 HB1 1HB H 0 1 N N N -0.247 26.699 15.037 ? ? ? 7 ALA_LSN3 HB2 2HB H 0 1 N N N 0.308 25.110 14.270 ? ? ? 8 ALA_LSN3 HB3 3HB H 0 1 N N N 1.384 25.876 15.321 ? ? ? 9 ALA_LSN3 H1 H1 H 0 1 N N N 2.083 26.047 11.838 ? ? ? 10 ALA_LSN3 H2 H2 H 0 1 N N N 3.118 26.755 12.884 ? ? ? 11 ALA_LSN3 H3 H3 H 0 1 N N N 2.403 25.339 13.275 ? ? ? 12 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ALA_LSN3 N CA SING N N 1 ALA_LSN3 CA C SING N N 2 ALA_LSN3 CA CB SING N N 3 ALA_LSN3 CA HA SING N N 4 ALA_LSN3 C O DOUB N N 5 ALA_LSN3 CB HB1 SING N N 6 ALA_LSN3 CB HB2 SING N N 7 ALA_LSN3 CB HB3 SING N N 8 ALA_LSN3 H1 N SING N N 9 ALA_LSN3 H2 N SING N N 10 ALA_LSN3 H3 N SING N N 11 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ALA_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@@H]([C-]=O)[NH3+] ALA_LSN3 SMILES OpenEye/OEToolkits 1.4.2 CC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id ALA_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-oxopropan-2-yl]azanium # data_ARG # _chem_comp.id ARG _chem_comp.name ARGININE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 175.209 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG N N N 0 1 N N N 69.812 14.685 89.810 -0.469 1.110 -0.993 1 ARG CA CA C 0 1 N N S 70.052 14.573 91.280 0.004 2.294 -1.708 2 ARG C C C 0 1 N N N 71.542 14.389 91.604 -0.907 2.521 -2.901 3 ARG O O O 0 1 N N N 72.354 14.342 90.659 -1.827 1.789 -3.242 4 ARG CB CB C 0 1 N N N 69.227 13.419 91.854 1.475 2.150 -2.127 5 ARG CG CG C 0 1 N N N 67.722 13.607 91.686 1.745 1.017 -3.130 6 ARG CD CD C 0 1 N N N 66.952 12.344 92.045 3.210 0.954 -3.557 7 ARG NE NE N 0 1 N N N 67.307 11.224 91.178 4.071 0.726 -2.421 8 ARG CZ CZ C 0 1 N N N 66.932 9.966 91.380 5.469 0.624 -2.528 9 ARG NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 6.259 0.404 -1.405 10 ARG NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 6.078 0.744 -3.773 11 ARG OXT OXT O 0 1 N Y N 71.901 14.320 92.798 -0.588 3.659 -3.574 12 ARG H H H 0 1 N N N 68.822 14.807 89.594 -0.058 0.903 -0.109 13 ARG HN2 HN2 H 0 1 N Y N 70.205 13.888 89.308 -1.024 0.452 -1.494 14 ARG HA HA H 0 1 N N N 69.728 15.528 91.756 -0.103 3.152 -1.034 15 ARG HB2 1HB H 0 1 N N N 69.554 12.445 91.420 2.086 1.988 -1.230 16 ARG HB3 2HB H 0 1 N N N 69.486 13.241 92.923 1.814 3.099 -2.563 17 ARG HG2 1HG H 0 1 N N N 67.355 14.485 92.266 1.136 1.170 -4.029 18 ARG HG3 2HG H 0 1 N N N 67.468 13.958 90.658 1.447 0.054 -2.698 19 ARG HD2 1HD H 0 1 N N N 67.083 12.081 93.120 3.348 0.133 -4.269 20 ARG HD3 2HD H 0 1 N N N 65.851 12.525 92.042 3.505 1.880 -4.062 21 ARG HE HE H 0 1 N N N 68.324 11.220 91.100 3.674 0.627 -1.479 22 ARG HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 7.271 0.331 -1.484 23 ARG HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 5.858 0.307 -0.476 24 ARG HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 5.530 0.906 -4.614 25 ARG HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 7.088 0.675 -3.874 26 ARG HXT HXT H 0 1 N Y N 72.822 14.206 92.998 -1.149 3.855 -4.355 27 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG N CA SING N N 1 ARG N H SING N N 2 ARG N HN2 SING N N 3 ARG CA C SING N N 4 ARG CA CB SING N N 5 ARG CA HA SING N N 6 ARG C O DOUB N N 7 ARG C OXT SING N N 8 ARG CB CG SING N N 9 ARG CB HB2 SING N N 10 ARG CB HB3 SING N N 11 ARG CG CD SING N N 12 ARG CG HG2 SING N N 13 ARG CG HG3 SING N N 14 ARG CD NE SING N N 15 ARG CD HD2 SING N N 16 ARG CD HD3 SING N N 17 ARG NE CZ SING N N 18 ARG NE HE SING N N 19 ARG CZ NH1 SING N N 20 ARG CZ NH2 DOUB N N 21 ARG NH1 HH11 SING N N 22 ARG NH1 HH12 SING N N 23 ARG NH2 HH21 SING N N 24 ARG NH2 HH22 SING N N 25 ARG OXT HXT SING N N 26 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG SMILES CACTVS 2.87 N[C@@H](CCCNC(N)=[NH2+])C(O)=O ARG SMILES_CANONICAL CACTVS 2.87 NC(CCCNC(N)=[NH2+])C(O)=O ARG INCHI InChi 1 InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 ARG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N ARG SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)O)N)CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [amino-[[(4S)-4-amino-4-carboxy-butyl]amino]methylidene]azanium # data_ARG_LEO2 # _chem_comp.id ARG_LEO2 _chem_comp.name "L-ARGININE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 173.193 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LEO2 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2 NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 23 ARG_LEO2 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 24 ARG_LEO2 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 25 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LEO2 N CA SING N N 1 ARG_LEO2 N H SING N N 2 ARG_LEO2 CA C SING N N 3 ARG_LEO2 CA CB SING N N 4 ARG_LEO2 CA HA SING N N 5 ARG_LEO2 C O DOUB N N 6 ARG_LEO2 C OXT SING N N 7 ARG_LEO2 CB CG SING N N 8 ARG_LEO2 CB HB2 SING N N 9 ARG_LEO2 CB HB3 SING N N 10 ARG_LEO2 CG CD SING N N 11 ARG_LEO2 CG HG2 SING N N 12 ARG_LEO2 CG HG3 SING N N 13 ARG_LEO2 CD NE SING N N 14 ARG_LEO2 CD HD2 SING N N 15 ARG_LEO2 CD HD3 SING N N 16 ARG_LEO2 NE CZ SING N N 17 ARG_LEO2 NE HE SING N N 18 ARG_LEO2 CZ NH1 SING N N 19 ARG_LEO2 CZ NH2 DOUB N N 20 ARG_LEO2 NH1 HH11 SING N N 21 ARG_LEO2 NH1 HH12 SING N N 22 ARG_LEO2 NH2 HH21 SING N N 23 ARG_LEO2 NH2 HH22 SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)[O-])[NH-])CNC(=[NH2+])N ARG_LEO2 SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)[O-])[NH-])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-5-[(amino-azaniumylidene-methyl)amino]-2-azanidyl-pentanoate # data_ARG_LEO2_DHH12 # _chem_comp.id ARG_LEO2_DHH12 _chem_comp.name "L-ARGININE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 172.185 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LEO2_DHH12 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2_DHH12 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2_DHH12 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2_DHH12 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2_DHH12 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2_DHH12 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2_DHH12 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2_DHH12 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2_DHH12 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2_DHH12 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2_DHH12 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2_DHH12 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2_DHH12 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2_DHH12 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2_DHH12 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2_DHH12 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2_DHH12 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2_DHH12 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2_DHH12 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2_DHH12 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2_DHH12 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2_DHH12 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2_DHH12 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LEO2_DHH12 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LEO2_DHH12 N CA SING N N 1 ARG_LEO2_DHH12 N H SING N N 2 ARG_LEO2_DHH12 CA C SING N N 3 ARG_LEO2_DHH12 CA CB SING N N 4 ARG_LEO2_DHH12 CA HA SING N N 5 ARG_LEO2_DHH12 C O DOUB N N 6 ARG_LEO2_DHH12 C OXT SING N N 7 ARG_LEO2_DHH12 CB CG SING N N 8 ARG_LEO2_DHH12 CB HB2 SING N N 9 ARG_LEO2_DHH12 CB HB3 SING N N 10 ARG_LEO2_DHH12 CG CD SING N N 11 ARG_LEO2_DHH12 CG HG2 SING N N 12 ARG_LEO2_DHH12 CG HG3 SING N N 13 ARG_LEO2_DHH12 CD NE SING N N 14 ARG_LEO2_DHH12 CD HD2 SING N N 15 ARG_LEO2_DHH12 CD HD3 SING N N 16 ARG_LEO2_DHH12 NE CZ SING N N 17 ARG_LEO2_DHH12 NE HE SING N N 18 ARG_LEO2_DHH12 CZ NH1 DOUB N E 19 ARG_LEO2_DHH12 CZ NH2 SING N N 20 ARG_LEO2_DHH12 NH1 HH11 SING N N 21 ARG_LEO2_DHH12 NH2 HH21 SING N N 22 ARG_LEO2_DHH12 NH2 HH22 SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LEO2_DHH12 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(\N)/NCCC[C@@H](C(=O)[O-])[NH-] ARG_LEO2_DHH12 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id ARG_LEO2_DHH12 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-5-carbamimidamido-pentanoate # data_ARG_LEO2_DHH22 # _chem_comp.id ARG_LEO2_DHH22 _chem_comp.name "L-ARGININE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 172.185 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LEO2_DHH22 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2_DHH22 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2_DHH22 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2_DHH22 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2_DHH22 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2_DHH22 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2_DHH22 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2_DHH22 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2_DHH22 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2_DHH22 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2_DHH22 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2_DHH22 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2_DHH22 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2_DHH22 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2_DHH22 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2_DHH22 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2_DHH22 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2_DHH22 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2_DHH22 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2_DHH22 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2_DHH22 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2_DHH22 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2_DHH22 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 23 ARG_LEO2_DHH22 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LEO2_DHH22 N CA SING N N 1 ARG_LEO2_DHH22 N H SING N N 2 ARG_LEO2_DHH22 CA C SING N N 3 ARG_LEO2_DHH22 CA CB SING N N 4 ARG_LEO2_DHH22 CA HA SING N N 5 ARG_LEO2_DHH22 C O DOUB N N 6 ARG_LEO2_DHH22 C OXT SING N N 7 ARG_LEO2_DHH22 CB CG SING N N 8 ARG_LEO2_DHH22 CB HB2 SING N N 9 ARG_LEO2_DHH22 CB HB3 SING N N 10 ARG_LEO2_DHH22 CG CD SING N N 11 ARG_LEO2_DHH22 CG HG2 SING N N 12 ARG_LEO2_DHH22 CG HG3 SING N N 13 ARG_LEO2_DHH22 CD NE SING N N 14 ARG_LEO2_DHH22 CD HD2 SING N N 15 ARG_LEO2_DHH22 CD HD3 SING N N 16 ARG_LEO2_DHH22 NE CZ SING N N 17 ARG_LEO2_DHH22 NE HE SING N N 18 ARG_LEO2_DHH22 CZ NH1 SING N N 19 ARG_LEO2_DHH22 CZ NH2 DOUB N Z 20 ARG_LEO2_DHH22 NH1 HH11 SING N N 21 ARG_LEO2_DHH22 NH1 HH12 SING N N 22 ARG_LEO2_DHH22 NH2 HH21 SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LEO2_DHH22 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(/N)\NCCC[C@@H](C(=O)[O-])[NH-] ARG_LEO2_DHH22 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id ARG_LEO2_DHH22 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-5-carbamimidamido-pentanoate # data_ARG_LEO2H # _chem_comp.id ARG_LEO2H _chem_comp.name "L-ARGININE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 174.201 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LEO2H N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2H CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2H C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2H O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2H CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2H CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2H CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2H NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2H CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2H NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2H NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2H OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2H H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2H HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2H HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2H HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2H HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2H HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2H HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2H HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2H HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2H HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2H HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 23 ARG_LEO2H HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 24 ARG_LEO2H HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 25 ARG_LEO2H HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 26 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LEO2H N CA SING N N 1 ARG_LEO2H N H SING N N 2 ARG_LEO2H CA C SING N N 3 ARG_LEO2H CA CB SING N N 4 ARG_LEO2H CA HA SING N N 5 ARG_LEO2H C O DOUB N N 6 ARG_LEO2H C OXT SING N N 7 ARG_LEO2H CB CG SING N N 8 ARG_LEO2H CB HB2 SING N N 9 ARG_LEO2H CB HB3 SING N N 10 ARG_LEO2H CG CD SING N N 11 ARG_LEO2H CG HG2 SING N N 12 ARG_LEO2H CG HG3 SING N N 13 ARG_LEO2H CD NE SING N N 14 ARG_LEO2H CD HD2 SING N N 15 ARG_LEO2H CD HD3 SING N N 16 ARG_LEO2H NE CZ SING N N 17 ARG_LEO2H NE HE SING N N 18 ARG_LEO2H CZ NH1 SING N N 19 ARG_LEO2H CZ NH2 DOUB N N 20 ARG_LEO2H NH1 HH11 SING N N 21 ARG_LEO2H NH1 HH12 SING N N 22 ARG_LEO2H NH2 HH21 SING N N 23 ARG_LEO2H NH2 HH22 SING N N 24 ARG_LEO2H OXT HXT SING N N 25 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)O)[NH-])CNC(=[NH2+])N ARG_LEO2H SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)O)[NH-])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-4-[(amino-azaniumylidene-methyl)amino]-1-carboxy-butyl]azanide # data_ARG_LEO2H_DHH12 # _chem_comp.id ARG_LEO2H_DHH12 _chem_comp.name "L-ARGININE-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 173.193 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LEO2H_DHH12 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2H_DHH12 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2H_DHH12 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2H_DHH12 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2H_DHH12 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2H_DHH12 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2H_DHH12 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2H_DHH12 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2H_DHH12 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2H_DHH12 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2H_DHH12 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2H_DHH12 OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2H_DHH12 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2H_DHH12 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2H_DHH12 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2H_DHH12 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2H_DHH12 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2H_DHH12 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2H_DHH12 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2H_DHH12 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2H_DHH12 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2H_DHH12 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2H_DHH12 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LEO2H_DHH12 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 ARG_LEO2H_DHH12 HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 25 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LEO2H_DHH12 N CA SING N N 1 ARG_LEO2H_DHH12 N H SING N N 2 ARG_LEO2H_DHH12 CA C SING N N 3 ARG_LEO2H_DHH12 CA CB SING N N 4 ARG_LEO2H_DHH12 CA HA SING N N 5 ARG_LEO2H_DHH12 C O DOUB N N 6 ARG_LEO2H_DHH12 C OXT SING N N 7 ARG_LEO2H_DHH12 CB CG SING N N 8 ARG_LEO2H_DHH12 CB HB2 SING N N 9 ARG_LEO2H_DHH12 CB HB3 SING N N 10 ARG_LEO2H_DHH12 CG CD SING N N 11 ARG_LEO2H_DHH12 CG HG2 SING N N 12 ARG_LEO2H_DHH12 CG HG3 SING N N 13 ARG_LEO2H_DHH12 CD NE SING N N 14 ARG_LEO2H_DHH12 CD HD2 SING N N 15 ARG_LEO2H_DHH12 CD HD3 SING N N 16 ARG_LEO2H_DHH12 NE CZ SING N N 17 ARG_LEO2H_DHH12 NE HE SING N N 18 ARG_LEO2H_DHH12 CZ NH1 DOUB N E 19 ARG_LEO2H_DHH12 CZ NH2 SING N N 20 ARG_LEO2H_DHH12 NH1 HH11 SING N N 21 ARG_LEO2H_DHH12 NH2 HH21 SING N N 22 ARG_LEO2H_DHH12 NH2 HH22 SING N N 23 ARG_LEO2H_DHH12 OXT HXT SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LEO2H_DHH12 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(\N)/NCCC[C@@H](C(=O)O)[NH-] ARG_LEO2H_DHH12 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id ARG_LEO2H_DHH12 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-4-carbamimidamido-1-carboxy-butyl]azanide # data_ARG_LEO2H_DHH22 # _chem_comp.id ARG_LEO2H_DHH22 _chem_comp.name "L-ARGININE-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 173.193 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LEO2H_DHH22 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2H_DHH22 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2H_DHH22 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2H_DHH22 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2H_DHH22 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2H_DHH22 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2H_DHH22 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2H_DHH22 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2H_DHH22 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2H_DHH22 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2H_DHH22 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2H_DHH22 OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2H_DHH22 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2H_DHH22 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2H_DHH22 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2H_DHH22 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2H_DHH22 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2H_DHH22 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2H_DHH22 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2H_DHH22 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2H_DHH22 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2H_DHH22 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2H_DHH22 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 23 ARG_LEO2H_DHH22 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 24 ARG_LEO2H_DHH22 HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 25 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LEO2H_DHH22 N CA SING N N 1 ARG_LEO2H_DHH22 N H SING N N 2 ARG_LEO2H_DHH22 CA C SING N N 3 ARG_LEO2H_DHH22 CA CB SING N N 4 ARG_LEO2H_DHH22 CA HA SING N N 5 ARG_LEO2H_DHH22 C O DOUB N N 6 ARG_LEO2H_DHH22 C OXT SING N N 7 ARG_LEO2H_DHH22 CB CG SING N N 8 ARG_LEO2H_DHH22 CB HB2 SING N N 9 ARG_LEO2H_DHH22 CB HB3 SING N N 10 ARG_LEO2H_DHH22 CG CD SING N N 11 ARG_LEO2H_DHH22 CG HG2 SING N N 12 ARG_LEO2H_DHH22 CG HG3 SING N N 13 ARG_LEO2H_DHH22 CD NE SING N N 14 ARG_LEO2H_DHH22 CD HD2 SING N N 15 ARG_LEO2H_DHH22 CD HD3 SING N N 16 ARG_LEO2H_DHH22 NE CZ SING N N 17 ARG_LEO2H_DHH22 NE HE SING N N 18 ARG_LEO2H_DHH22 CZ NH1 SING N N 19 ARG_LEO2H_DHH22 CZ NH2 DOUB N Z 20 ARG_LEO2H_DHH22 NH1 HH11 SING N N 21 ARG_LEO2H_DHH22 NH1 HH12 SING N N 22 ARG_LEO2H_DHH22 NH2 HH21 SING N N 23 ARG_LEO2H_DHH22 OXT HXT SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LEO2H_DHH22 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)[NH-] ARG_LEO2H_DHH22 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id ARG_LEO2H_DHH22 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-4-carbamimidamido-1-carboxy-butyl]azanide # data_ARG_LEO2H_RNH1 # _chem_comp.id ARG_LEO2H_RNH1 _chem_comp.name "L-ARGININE-C-TERMINAL PROTONATED FRAGMENT/SIDE CHAIN RESONANCE ALTERNATE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 174.201 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LEO2H_RNH1 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2H_RNH1 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2H_RNH1 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2H_RNH1 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2H_RNH1 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2H_RNH1 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2H_RNH1 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2H_RNH1 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2H_RNH1 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2H_RNH1 NH1 NH1 N 1 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2H_RNH1 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2H_RNH1 OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2H_RNH1 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2H_RNH1 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2H_RNH1 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2H_RNH1 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2H_RNH1 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2H_RNH1 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2H_RNH1 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2H_RNH1 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2H_RNH1 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2H_RNH1 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2H_RNH1 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 23 ARG_LEO2H_RNH1 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 24 ARG_LEO2H_RNH1 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 25 ARG_LEO2H_RNH1 HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 26 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LEO2H_RNH1 N CA SING N N 1 ARG_LEO2H_RNH1 N H SING N N 2 ARG_LEO2H_RNH1 CA C SING N N 3 ARG_LEO2H_RNH1 CA CB SING N N 4 ARG_LEO2H_RNH1 CA HA SING N N 5 ARG_LEO2H_RNH1 C O DOUB N N 6 ARG_LEO2H_RNH1 C OXT SING N N 7 ARG_LEO2H_RNH1 CB CG SING N N 8 ARG_LEO2H_RNH1 CB HB2 SING N N 9 ARG_LEO2H_RNH1 CB HB3 SING N N 10 ARG_LEO2H_RNH1 CG CD SING N N 11 ARG_LEO2H_RNH1 CG HG2 SING N N 12 ARG_LEO2H_RNH1 CG HG3 SING N N 13 ARG_LEO2H_RNH1 CD NE SING N N 14 ARG_LEO2H_RNH1 CD HD2 SING N N 15 ARG_LEO2H_RNH1 CD HD3 SING N N 16 ARG_LEO2H_RNH1 NE CZ SING N N 17 ARG_LEO2H_RNH1 NE HE SING N N 18 ARG_LEO2H_RNH1 CZ NH1 DOUB N N 19 ARG_LEO2H_RNH1 CZ NH2 SING N N 20 ARG_LEO2H_RNH1 NH1 HH11 SING N N 21 ARG_LEO2H_RNH1 NH1 HH12 SING N N 22 ARG_LEO2H_RNH1 NH2 HH21 SING N N 23 ARG_LEO2H_RNH1 NH2 HH22 SING N N 24 ARG_LEO2H_RNH1 OXT HXT SING N N 25 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LEO2H_RNH1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)O)[NH-])CNC(=[NH2+])N ARG_LEO2H_RNH1 SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)O)[NH-])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LEO2H_RNH1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-4-[(amino-azaniumylidene-methyl)amino]-1-carboxy-butyl]azanide # data_ARG_LEO2_RNH1 # _chem_comp.id ARG_LEO2_RNH1 _chem_comp.name "L-ARGININE-C-TERMINAL DEPROTONATED FRAGMENT/SIDE CHAIN RESONANCE ALTERNATE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 173.193 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LEO2_RNH1 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LEO2_RNH1 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LEO2_RNH1 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LEO2_RNH1 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LEO2_RNH1 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LEO2_RNH1 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LEO2_RNH1 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LEO2_RNH1 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LEO2_RNH1 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LEO2_RNH1 NH1 NH1 N 1 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LEO2_RNH1 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LEO2_RNH1 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LEO2_RNH1 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 13 ARG_LEO2_RNH1 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 14 ARG_LEO2_RNH1 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 15 ARG_LEO2_RNH1 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 16 ARG_LEO2_RNH1 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 17 ARG_LEO2_RNH1 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 18 ARG_LEO2_RNH1 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 19 ARG_LEO2_RNH1 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 20 ARG_LEO2_RNH1 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 21 ARG_LEO2_RNH1 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 22 ARG_LEO2_RNH1 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 23 ARG_LEO2_RNH1 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 24 ARG_LEO2_RNH1 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 25 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LEO2_RNH1 N CA SING N N 1 ARG_LEO2_RNH1 N H SING N N 2 ARG_LEO2_RNH1 CA C SING N N 3 ARG_LEO2_RNH1 CA CB SING N N 4 ARG_LEO2_RNH1 CA HA SING N N 5 ARG_LEO2_RNH1 C O DOUB N N 6 ARG_LEO2_RNH1 C OXT SING N N 7 ARG_LEO2_RNH1 CB CG SING N N 8 ARG_LEO2_RNH1 CB HB2 SING N N 9 ARG_LEO2_RNH1 CB HB3 SING N N 10 ARG_LEO2_RNH1 CG CD SING N N 11 ARG_LEO2_RNH1 CG HG2 SING N N 12 ARG_LEO2_RNH1 CG HG3 SING N N 13 ARG_LEO2_RNH1 CD NE SING N N 14 ARG_LEO2_RNH1 CD HD2 SING N N 15 ARG_LEO2_RNH1 CD HD3 SING N N 16 ARG_LEO2_RNH1 NE CZ SING N N 17 ARG_LEO2_RNH1 NE HE SING N N 18 ARG_LEO2_RNH1 CZ NH1 DOUB N N 19 ARG_LEO2_RNH1 CZ NH2 SING N N 20 ARG_LEO2_RNH1 NH1 HH11 SING N N 21 ARG_LEO2_RNH1 NH1 HH12 SING N N 22 ARG_LEO2_RNH1 NH2 HH21 SING N N 23 ARG_LEO2_RNH1 NH2 HH22 SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LEO2_RNH1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)[O-])[NH-])CNC(=[NH2+])N ARG_LEO2_RNH1 SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)[O-])[NH-])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LEO2_RNH1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-5-[(amino-azaniumylidene-methyl)amino]-2-azanidyl-pentanoate # data_ARG_LFOH # _chem_comp.id ARG_LFOH _chem_comp.name "L-ARGININE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 175.209 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LFOH N N N 0 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFOH CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFOH C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFOH O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFOH CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFOH CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFOH CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFOH NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFOH CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFOH NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFOH NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFOH OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFOH HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFOH HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFOH HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFOH HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFOH HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFOH HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFOH HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFOH HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFOH HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFOH HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LFOH HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LFOH HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 ARG_LFOH HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 25 ARG_LFOH H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 26 ARG_LFOH H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 27 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LFOH N CA SING N N 1 ARG_LFOH CA C SING N N 2 ARG_LFOH CA CB SING N N 3 ARG_LFOH CA HA SING N N 4 ARG_LFOH C O DOUB N N 5 ARG_LFOH C OXT SING N N 6 ARG_LFOH CB CG SING N N 7 ARG_LFOH CB HB2 SING N N 8 ARG_LFOH CB HB3 SING N N 9 ARG_LFOH CG CD SING N N 10 ARG_LFOH CG HG2 SING N N 11 ARG_LFOH CG HG3 SING N N 12 ARG_LFOH CD NE SING N N 13 ARG_LFOH CD HD2 SING N N 14 ARG_LFOH CD HD3 SING N N 15 ARG_LFOH NE CZ SING N N 16 ARG_LFOH NE HE SING N N 17 ARG_LFOH CZ NH1 SING N N 18 ARG_LFOH CZ NH2 DOUB N N 19 ARG_LFOH NH1 HH11 SING N N 20 ARG_LFOH NH1 HH12 SING N N 21 ARG_LFOH NH2 HH21 SING N N 22 ARG_LFOH NH2 HH22 SING N N 23 ARG_LFOH OXT HXT SING N N 24 ARG_LFOH H1 N SING N N 25 ARG_LFOH H2 N SING N N 26 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N ARG_LFOH SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)O)N)CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [amino-[[(4S)-4-amino-4-carboxy-butyl]amino]methylidene]azanium # data_ARG_LFOH_DHH12 # _chem_comp.id ARG_LFOH_DHH12 _chem_comp.name "L-ARGININE-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED NH1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 174.201 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LFOH_DHH12 N N N 0 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFOH_DHH12 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFOH_DHH12 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFOH_DHH12 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFOH_DHH12 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFOH_DHH12 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFOH_DHH12 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFOH_DHH12 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFOH_DHH12 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFOH_DHH12 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFOH_DHH12 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFOH_DHH12 OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFOH_DHH12 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFOH_DHH12 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFOH_DHH12 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFOH_DHH12 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFOH_DHH12 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFOH_DHH12 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFOH_DHH12 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFOH_DHH12 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFOH_DHH12 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFOH_DHH12 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 22 ARG_LFOH_DHH12 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 23 ARG_LFOH_DHH12 HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 24 ARG_LFOH_DHH12 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 25 ARG_LFOH_DHH12 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 26 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LFOH_DHH12 N CA SING N N 1 ARG_LFOH_DHH12 CA C SING N N 2 ARG_LFOH_DHH12 CA CB SING N N 3 ARG_LFOH_DHH12 CA HA SING N N 4 ARG_LFOH_DHH12 C O DOUB N N 5 ARG_LFOH_DHH12 C OXT SING N N 6 ARG_LFOH_DHH12 CB CG SING N N 7 ARG_LFOH_DHH12 CB HB2 SING N N 8 ARG_LFOH_DHH12 CB HB3 SING N N 9 ARG_LFOH_DHH12 CG CD SING N N 10 ARG_LFOH_DHH12 CG HG2 SING N N 11 ARG_LFOH_DHH12 CG HG3 SING N N 12 ARG_LFOH_DHH12 CD NE SING N N 13 ARG_LFOH_DHH12 CD HD2 SING N N 14 ARG_LFOH_DHH12 CD HD3 SING N N 15 ARG_LFOH_DHH12 NE CZ SING N N 16 ARG_LFOH_DHH12 NE HE SING N N 17 ARG_LFOH_DHH12 CZ NH1 DOUB N E 18 ARG_LFOH_DHH12 CZ NH2 SING N N 19 ARG_LFOH_DHH12 NH1 HH11 SING N N 20 ARG_LFOH_DHH12 NH2 HH21 SING N N 21 ARG_LFOH_DHH12 NH2 HH22 SING N N 22 ARG_LFOH_DHH12 OXT HXT SING N N 23 ARG_LFOH_DHH12 H1 N SING N N 24 ARG_LFOH_DHH12 H2 N SING N N 25 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LFOH_DHH12 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(\N)/NCCC[C@@H](C(=O)O)N ARG_LFOH_DHH12 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id ARG_LFOH_DHH12 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-5-carbamimidamido-pentanoic acid" # data_ARG_LFOH_DHH22 # _chem_comp.id ARG_LFOH_DHH22 _chem_comp.name "L-ARGININE-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED NH2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 174.201 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LFOH_DHH22 N N N 0 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFOH_DHH22 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFOH_DHH22 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFOH_DHH22 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFOH_DHH22 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFOH_DHH22 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFOH_DHH22 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFOH_DHH22 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFOH_DHH22 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFOH_DHH22 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFOH_DHH22 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFOH_DHH22 OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFOH_DHH22 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFOH_DHH22 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFOH_DHH22 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFOH_DHH22 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFOH_DHH22 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFOH_DHH22 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFOH_DHH22 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFOH_DHH22 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFOH_DHH22 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFOH_DHH22 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LFOH_DHH22 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LFOH_DHH22 HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 24 ARG_LFOH_DHH22 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 25 ARG_LFOH_DHH22 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 26 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LFOH_DHH22 N CA SING N N 1 ARG_LFOH_DHH22 CA C SING N N 2 ARG_LFOH_DHH22 CA CB SING N N 3 ARG_LFOH_DHH22 CA HA SING N N 4 ARG_LFOH_DHH22 C O DOUB N N 5 ARG_LFOH_DHH22 C OXT SING N N 6 ARG_LFOH_DHH22 CB CG SING N N 7 ARG_LFOH_DHH22 CB HB2 SING N N 8 ARG_LFOH_DHH22 CB HB3 SING N N 9 ARG_LFOH_DHH22 CG CD SING N N 10 ARG_LFOH_DHH22 CG HG2 SING N N 11 ARG_LFOH_DHH22 CG HG3 SING N N 12 ARG_LFOH_DHH22 CD NE SING N N 13 ARG_LFOH_DHH22 CD HD2 SING N N 14 ARG_LFOH_DHH22 CD HD3 SING N N 15 ARG_LFOH_DHH22 NE CZ SING N N 16 ARG_LFOH_DHH22 NE HE SING N N 17 ARG_LFOH_DHH22 CZ NH1 SING N N 18 ARG_LFOH_DHH22 CZ NH2 DOUB N Z 19 ARG_LFOH_DHH22 NH1 HH11 SING N N 20 ARG_LFOH_DHH22 NH1 HH12 SING N N 21 ARG_LFOH_DHH22 NH2 HH21 SING N N 22 ARG_LFOH_DHH22 OXT HXT SING N N 23 ARG_LFOH_DHH22 H1 N SING N N 24 ARG_LFOH_DHH22 H2 N SING N N 25 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LFOH_DHH22 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)N ARG_LFOH_DHH22 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id ARG_LFOH_DHH22 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-5-carbamimidamido-pentanoic acid" # data_ARG_LFOH_RNH1 # _chem_comp.id ARG_LFOH_RNH1 _chem_comp.name "L-ARGININE-FREE NEUTRAL/SIDE CHAIN RESONANCE ALTERNATE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 175.209 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LFOH_RNH1 N N N 0 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFOH_RNH1 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFOH_RNH1 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFOH_RNH1 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFOH_RNH1 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFOH_RNH1 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFOH_RNH1 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFOH_RNH1 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFOH_RNH1 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFOH_RNH1 NH1 NH1 N 1 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFOH_RNH1 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFOH_RNH1 OXT OXT O 0 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFOH_RNH1 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFOH_RNH1 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFOH_RNH1 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFOH_RNH1 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFOH_RNH1 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFOH_RNH1 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFOH_RNH1 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFOH_RNH1 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFOH_RNH1 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFOH_RNH1 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LFOH_RNH1 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LFOH_RNH1 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 ARG_LFOH_RNH1 HXT HXT H 0 1 N Y N 72.822 14.206 92.998 ? ? ? 25 ARG_LFOH_RNH1 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 26 ARG_LFOH_RNH1 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 27 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LFOH_RNH1 N CA SING N N 1 ARG_LFOH_RNH1 CA C SING N N 2 ARG_LFOH_RNH1 CA CB SING N N 3 ARG_LFOH_RNH1 CA HA SING N N 4 ARG_LFOH_RNH1 C O DOUB N N 5 ARG_LFOH_RNH1 C OXT SING N N 6 ARG_LFOH_RNH1 CB CG SING N N 7 ARG_LFOH_RNH1 CB HB2 SING N N 8 ARG_LFOH_RNH1 CB HB3 SING N N 9 ARG_LFOH_RNH1 CG CD SING N N 10 ARG_LFOH_RNH1 CG HG2 SING N N 11 ARG_LFOH_RNH1 CG HG3 SING N N 12 ARG_LFOH_RNH1 CD NE SING N N 13 ARG_LFOH_RNH1 CD HD2 SING N N 14 ARG_LFOH_RNH1 CD HD3 SING N N 15 ARG_LFOH_RNH1 NE CZ SING N N 16 ARG_LFOH_RNH1 NE HE SING N N 17 ARG_LFOH_RNH1 CZ NH1 DOUB N N 18 ARG_LFOH_RNH1 CZ NH2 SING N N 19 ARG_LFOH_RNH1 NH1 HH11 SING N N 20 ARG_LFOH_RNH1 NH1 HH12 SING N N 21 ARG_LFOH_RNH1 NH2 HH21 SING N N 22 ARG_LFOH_RNH1 NH2 HH22 SING N N 23 ARG_LFOH_RNH1 OXT HXT SING N N 24 ARG_LFOH_RNH1 H1 N SING N N 25 ARG_LFOH_RNH1 H2 N SING N N 26 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LFOH_RNH1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N ARG_LFOH_RNH1 SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)O)N)CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LFOH_RNH1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [amino-[[(4S)-4-amino-4-carboxy-butyl]amino]methylidene]azanium # data_ARG_LFZW # _chem_comp.id ARG_LFZW _chem_comp.name "L-ARGININE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 175.209 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LFZW N N N 1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFZW CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFZW C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFZW O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFZW CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFZW CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFZW CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFZW NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFZW CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFZW NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFZW NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFZW OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFZW HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFZW HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFZW HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFZW HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFZW HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFZW HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFZW HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFZW HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFZW HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFZW HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LFZW HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LFZW HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 ARG_LFZW H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 25 ARG_LFZW H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 26 ARG_LFZW H3 H3 H 0 1 N N N 70.214 13.896 89.346 ? ? ? 27 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LFZW N CA SING N N 1 ARG_LFZW CA C SING N N 2 ARG_LFZW CA CB SING N N 3 ARG_LFZW CA HA SING N N 4 ARG_LFZW C O DOUB N N 5 ARG_LFZW C OXT SING N N 6 ARG_LFZW CB CG SING N N 7 ARG_LFZW CB HB2 SING N N 8 ARG_LFZW CB HB3 SING N N 9 ARG_LFZW CG CD SING N N 10 ARG_LFZW CG HG2 SING N N 11 ARG_LFZW CG HG3 SING N N 12 ARG_LFZW CD NE SING N N 13 ARG_LFZW CD HD2 SING N N 14 ARG_LFZW CD HD3 SING N N 15 ARG_LFZW NE CZ SING N N 16 ARG_LFZW NE HE SING N N 17 ARG_LFZW CZ NH1 SING N N 18 ARG_LFZW CZ NH2 DOUB N N 19 ARG_LFZW NH1 HH11 SING N N 20 ARG_LFZW NH1 HH12 SING N N 21 ARG_LFZW NH2 HH21 SING N N 22 ARG_LFZW NH2 HH22 SING N N 23 ARG_LFZW H1 N SING N N 24 ARG_LFZW H2 N SING N N 25 ARG_LFZW H3 N SING N N 26 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)[O-])[NH3+])CNC(=[NH2+])N ARG_LFZW SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)[O-])[NH3+])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-5-[(amino-azaniumylidene-methyl)amino]-2-azaniumyl-pentanoate # data_ARG_LFZW_DHH12 # _chem_comp.id ARG_LFZW_DHH12 _chem_comp.name "L-ARGININE-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED NH1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 174.201 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LFZW_DHH12 N N N 1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFZW_DHH12 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFZW_DHH12 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFZW_DHH12 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFZW_DHH12 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFZW_DHH12 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFZW_DHH12 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFZW_DHH12 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFZW_DHH12 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFZW_DHH12 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFZW_DHH12 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFZW_DHH12 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFZW_DHH12 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFZW_DHH12 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFZW_DHH12 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFZW_DHH12 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFZW_DHH12 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFZW_DHH12 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFZW_DHH12 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFZW_DHH12 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFZW_DHH12 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFZW_DHH12 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 22 ARG_LFZW_DHH12 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 23 ARG_LFZW_DHH12 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 24 ARG_LFZW_DHH12 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 25 ARG_LFZW_DHH12 H3 H3 H 0 1 N N N 70.214 13.896 89.346 ? ? ? 26 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LFZW_DHH12 N CA SING N N 1 ARG_LFZW_DHH12 CA C SING N N 2 ARG_LFZW_DHH12 CA CB SING N N 3 ARG_LFZW_DHH12 CA HA SING N N 4 ARG_LFZW_DHH12 C O DOUB N N 5 ARG_LFZW_DHH12 C OXT SING N N 6 ARG_LFZW_DHH12 CB CG SING N N 7 ARG_LFZW_DHH12 CB HB2 SING N N 8 ARG_LFZW_DHH12 CB HB3 SING N N 9 ARG_LFZW_DHH12 CG CD SING N N 10 ARG_LFZW_DHH12 CG HG2 SING N N 11 ARG_LFZW_DHH12 CG HG3 SING N N 12 ARG_LFZW_DHH12 CD NE SING N N 13 ARG_LFZW_DHH12 CD HD2 SING N N 14 ARG_LFZW_DHH12 CD HD3 SING N N 15 ARG_LFZW_DHH12 NE CZ SING N N 16 ARG_LFZW_DHH12 NE HE SING N N 17 ARG_LFZW_DHH12 CZ NH1 DOUB N E 18 ARG_LFZW_DHH12 CZ NH2 SING N N 19 ARG_LFZW_DHH12 NH1 HH11 SING N N 20 ARG_LFZW_DHH12 NH2 HH21 SING N N 21 ARG_LFZW_DHH12 NH2 HH22 SING N N 22 ARG_LFZW_DHH12 H1 N SING N N 23 ARG_LFZW_DHH12 H2 N SING N N 24 ARG_LFZW_DHH12 H3 N SING N N 25 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LFZW_DHH12 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(\N)/NCCC[C@@H](C(=O)[O-])[NH3+] ARG_LFZW_DHH12 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id ARG_LFZW_DHH12 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-5-carbamimidamido-pentanoate # data_ARG_LFZW_DHH22 # _chem_comp.id ARG_LFZW_DHH22 _chem_comp.name "L-ARGININE-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED NH2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 174.201 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LFZW_DHH22 N N N 1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFZW_DHH22 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFZW_DHH22 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFZW_DHH22 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFZW_DHH22 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFZW_DHH22 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFZW_DHH22 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFZW_DHH22 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFZW_DHH22 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFZW_DHH22 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFZW_DHH22 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFZW_DHH22 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFZW_DHH22 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFZW_DHH22 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFZW_DHH22 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFZW_DHH22 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFZW_DHH22 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFZW_DHH22 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFZW_DHH22 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFZW_DHH22 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFZW_DHH22 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFZW_DHH22 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LFZW_DHH22 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LFZW_DHH22 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 24 ARG_LFZW_DHH22 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 25 ARG_LFZW_DHH22 H3 H3 H 0 1 N N N 70.214 13.896 89.346 ? ? ? 26 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LFZW_DHH22 N CA SING N N 1 ARG_LFZW_DHH22 CA C SING N N 2 ARG_LFZW_DHH22 CA CB SING N N 3 ARG_LFZW_DHH22 CA HA SING N N 4 ARG_LFZW_DHH22 C O DOUB N N 5 ARG_LFZW_DHH22 C OXT SING N N 6 ARG_LFZW_DHH22 CB CG SING N N 7 ARG_LFZW_DHH22 CB HB2 SING N N 8 ARG_LFZW_DHH22 CB HB3 SING N N 9 ARG_LFZW_DHH22 CG CD SING N N 10 ARG_LFZW_DHH22 CG HG2 SING N N 11 ARG_LFZW_DHH22 CG HG3 SING N N 12 ARG_LFZW_DHH22 CD NE SING N N 13 ARG_LFZW_DHH22 CD HD2 SING N N 14 ARG_LFZW_DHH22 CD HD3 SING N N 15 ARG_LFZW_DHH22 NE CZ SING N N 16 ARG_LFZW_DHH22 NE HE SING N N 17 ARG_LFZW_DHH22 CZ NH1 SING N N 18 ARG_LFZW_DHH22 CZ NH2 DOUB N Z 19 ARG_LFZW_DHH22 NH1 HH11 SING N N 20 ARG_LFZW_DHH22 NH1 HH12 SING N N 21 ARG_LFZW_DHH22 NH2 HH21 SING N N 22 ARG_LFZW_DHH22 H1 N SING N N 23 ARG_LFZW_DHH22 H2 N SING N N 24 ARG_LFZW_DHH22 H3 N SING N N 25 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LFZW_DHH22 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(/N)\NCCC[C@@H](C(=O)[O-])[NH3+] ARG_LFZW_DHH22 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id ARG_LFZW_DHH22 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-5-carbamimidamido-pentanoate # data_ARG_LFZW_RNH1 # _chem_comp.id ARG_LFZW_RNH1 _chem_comp.name "L-ARGININE-FREE ZWITTERION/SIDE CHAIN RESONANCE ALTERNATE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 175.209 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LFZW_RNH1 N N N 1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LFZW_RNH1 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LFZW_RNH1 C C C 0 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LFZW_RNH1 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LFZW_RNH1 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LFZW_RNH1 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LFZW_RNH1 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LFZW_RNH1 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LFZW_RNH1 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LFZW_RNH1 NH1 NH1 N 1 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LFZW_RNH1 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LFZW_RNH1 OXT OXT O -1 1 N Y N 71.901 14.320 92.798 ? ? ? 12 ARG_LFZW_RNH1 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LFZW_RNH1 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LFZW_RNH1 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LFZW_RNH1 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LFZW_RNH1 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LFZW_RNH1 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LFZW_RNH1 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LFZW_RNH1 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LFZW_RNH1 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LFZW_RNH1 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LFZW_RNH1 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LFZW_RNH1 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 ARG_LFZW_RNH1 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 25 ARG_LFZW_RNH1 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 26 ARG_LFZW_RNH1 H3 H3 H 0 1 N N N 70.214 13.896 89.346 ? ? ? 27 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LFZW_RNH1 N CA SING N N 1 ARG_LFZW_RNH1 CA C SING N N 2 ARG_LFZW_RNH1 CA CB SING N N 3 ARG_LFZW_RNH1 CA HA SING N N 4 ARG_LFZW_RNH1 C O DOUB N N 5 ARG_LFZW_RNH1 C OXT SING N N 6 ARG_LFZW_RNH1 CB CG SING N N 7 ARG_LFZW_RNH1 CB HB2 SING N N 8 ARG_LFZW_RNH1 CB HB3 SING N N 9 ARG_LFZW_RNH1 CG CD SING N N 10 ARG_LFZW_RNH1 CG HG2 SING N N 11 ARG_LFZW_RNH1 CG HG3 SING N N 12 ARG_LFZW_RNH1 CD NE SING N N 13 ARG_LFZW_RNH1 CD HD2 SING N N 14 ARG_LFZW_RNH1 CD HD3 SING N N 15 ARG_LFZW_RNH1 NE CZ SING N N 16 ARG_LFZW_RNH1 NE HE SING N N 17 ARG_LFZW_RNH1 CZ NH1 DOUB N N 18 ARG_LFZW_RNH1 CZ NH2 SING N N 19 ARG_LFZW_RNH1 NH1 HH11 SING N N 20 ARG_LFZW_RNH1 NH1 HH12 SING N N 21 ARG_LFZW_RNH1 NH2 HH21 SING N N 22 ARG_LFZW_RNH1 NH2 HH22 SING N N 23 ARG_LFZW_RNH1 H1 N SING N N 24 ARG_LFZW_RNH1 H2 N SING N N 25 ARG_LFZW_RNH1 H3 N SING N N 26 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LFZW_RNH1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H](C(=O)[O-])[NH3+])CNC(=[NH2+])N ARG_LFZW_RNH1 SMILES OpenEye/OEToolkits 1.4.2 C(CC(C(=O)[O-])[NH3+])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LFZW_RNH1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-5-[(amino-azaniumylidene-methyl)amino]-2-azaniumyl-pentanoate # data_ARG_LL # _chem_comp.id ARG_LL _chem_comp.name "L-ARGININE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 157.194 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LL N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LL CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LL C C C -1 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LL O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LL CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LL CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LL CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LL NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LL CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LL NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LL NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LL H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 12 ARG_LL HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LL HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LL HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LL HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LL HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LL HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LL HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LL HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LL HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LL HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LL HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LL HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LL N CA SING N N 1 ARG_LL N H SING N N 2 ARG_LL CA C SING N N 3 ARG_LL CA CB SING N N 4 ARG_LL CA HA SING N N 5 ARG_LL C O DOUB N N 6 ARG_LL CB CG SING N N 7 ARG_LL CB HB2 SING N N 8 ARG_LL CB HB3 SING N N 9 ARG_LL CG CD SING N N 10 ARG_LL CG HG2 SING N N 11 ARG_LL CG HG3 SING N N 12 ARG_LL CD NE SING N N 13 ARG_LL CD HD2 SING N N 14 ARG_LL CD HD3 SING N N 15 ARG_LL NE CZ SING N N 16 ARG_LL NE HE SING N N 17 ARG_LL CZ NH1 SING N N 18 ARG_LL CZ NH2 DOUB N N 19 ARG_LL NH1 HH11 SING N N 20 ARG_LL NH1 HH12 SING N N 21 ARG_LL NH2 HH21 SING N N 22 ARG_LL NH2 HH22 SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H]([C-]=O)[NH-])CNC(=[NH2+])N ARG_LL SMILES OpenEye/OEToolkits 1.4.2 C(CC([C-]=O)[NH-])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-5-[(amino-azaniumylidene-methyl)amino]-1-oxo-pentan-2-yl]azanide # data_ARG_LL_DHH12 # _chem_comp.id ARG_LL_DHH12 _chem_comp.name "L-ARGININE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 156.186 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LL_DHH12 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LL_DHH12 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LL_DHH12 C C C -1 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LL_DHH12 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LL_DHH12 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LL_DHH12 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LL_DHH12 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LL_DHH12 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LL_DHH12 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LL_DHH12 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LL_DHH12 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LL_DHH12 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 12 ARG_LL_DHH12 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LL_DHH12 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LL_DHH12 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LL_DHH12 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LL_DHH12 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LL_DHH12 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LL_DHH12 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LL_DHH12 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LL_DHH12 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LL_DHH12 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 22 ARG_LL_DHH12 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LL_DHH12 N CA SING N N 1 ARG_LL_DHH12 N H SING N N 2 ARG_LL_DHH12 CA C SING N N 3 ARG_LL_DHH12 CA CB SING N N 4 ARG_LL_DHH12 CA HA SING N N 5 ARG_LL_DHH12 C O DOUB N N 6 ARG_LL_DHH12 CB CG SING N N 7 ARG_LL_DHH12 CB HB2 SING N N 8 ARG_LL_DHH12 CB HB3 SING N N 9 ARG_LL_DHH12 CG CD SING N N 10 ARG_LL_DHH12 CG HG2 SING N N 11 ARG_LL_DHH12 CG HG3 SING N N 12 ARG_LL_DHH12 CD NE SING N N 13 ARG_LL_DHH12 CD HD2 SING N N 14 ARG_LL_DHH12 CD HD3 SING N N 15 ARG_LL_DHH12 NE CZ SING N N 16 ARG_LL_DHH12 NE HE SING N N 17 ARG_LL_DHH12 CZ NH1 DOUB N E 18 ARG_LL_DHH12 CZ NH2 SING N N 19 ARG_LL_DHH12 NH1 HH11 SING N N 20 ARG_LL_DHH12 NH2 HH21 SING N N 21 ARG_LL_DHH12 NH2 HH22 SING N N 22 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LL_DHH12 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(\N)/NCCC[C@@H]([C-]=O)[NH-] ARG_LL_DHH12 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id ARG_LL_DHH12 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-5-carbamimidamido-1-oxo-pentan-2-yl]azanide # data_ARG_LL_DHH22 # _chem_comp.id ARG_LL_DHH22 _chem_comp.name "L-ARGININE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 156.186 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LL_DHH22 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LL_DHH22 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LL_DHH22 C C C -1 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LL_DHH22 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LL_DHH22 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LL_DHH22 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LL_DHH22 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LL_DHH22 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LL_DHH22 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LL_DHH22 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LL_DHH22 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LL_DHH22 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 12 ARG_LL_DHH22 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LL_DHH22 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LL_DHH22 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LL_DHH22 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LL_DHH22 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LL_DHH22 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LL_DHH22 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LL_DHH22 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LL_DHH22 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LL_DHH22 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LL_DHH22 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LL_DHH22 N CA SING N N 1 ARG_LL_DHH22 N H SING N N 2 ARG_LL_DHH22 CA C SING N N 3 ARG_LL_DHH22 CA CB SING N N 4 ARG_LL_DHH22 CA HA SING N N 5 ARG_LL_DHH22 C O DOUB N N 6 ARG_LL_DHH22 CB CG SING N N 7 ARG_LL_DHH22 CB HB2 SING N N 8 ARG_LL_DHH22 CB HB3 SING N N 9 ARG_LL_DHH22 CG CD SING N N 10 ARG_LL_DHH22 CG HG2 SING N N 11 ARG_LL_DHH22 CG HG3 SING N N 12 ARG_LL_DHH22 CD NE SING N N 13 ARG_LL_DHH22 CD HD2 SING N N 14 ARG_LL_DHH22 CD HD3 SING N N 15 ARG_LL_DHH22 NE CZ SING N N 16 ARG_LL_DHH22 NE HE SING N N 17 ARG_LL_DHH22 CZ NH1 SING N N 18 ARG_LL_DHH22 CZ NH2 DOUB N Z 19 ARG_LL_DHH22 NH1 HH11 SING N N 20 ARG_LL_DHH22 NH1 HH12 SING N N 21 ARG_LL_DHH22 NH2 HH21 SING N N 22 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LL_DHH22 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(/N)\NCCC[C@@H]([C-]=O)[NH-] ARG_LL_DHH22 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id ARG_LL_DHH22 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-5-carbamimidamido-1-oxo-pentan-2-yl]azanide # data_ARG_LL_RNH1 # _chem_comp.id ARG_LL_RNH1 _chem_comp.name "L-ARGININE-LINKING EMBEDDED FRAGMENT/SIDE CHAIN RESONANCE ALTERNATE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 157.194 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LL_RNH1 N N N -1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LL_RNH1 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LL_RNH1 C C C -1 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LL_RNH1 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LL_RNH1 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LL_RNH1 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LL_RNH1 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LL_RNH1 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LL_RNH1 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LL_RNH1 NH1 NH1 N 1 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LL_RNH1 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LL_RNH1 H H H 0 1 N N N 68.822 14.807 89.594 ? ? ? 12 ARG_LL_RNH1 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 13 ARG_LL_RNH1 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 14 ARG_LL_RNH1 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 15 ARG_LL_RNH1 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 16 ARG_LL_RNH1 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 17 ARG_LL_RNH1 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 18 ARG_LL_RNH1 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 19 ARG_LL_RNH1 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 20 ARG_LL_RNH1 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 21 ARG_LL_RNH1 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 22 ARG_LL_RNH1 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 23 ARG_LL_RNH1 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LL_RNH1 N CA SING N N 1 ARG_LL_RNH1 N H SING N N 2 ARG_LL_RNH1 CA C SING N N 3 ARG_LL_RNH1 CA CB SING N N 4 ARG_LL_RNH1 CA HA SING N N 5 ARG_LL_RNH1 C O DOUB N N 6 ARG_LL_RNH1 CB CG SING N N 7 ARG_LL_RNH1 CB HB2 SING N N 8 ARG_LL_RNH1 CB HB3 SING N N 9 ARG_LL_RNH1 CG CD SING N N 10 ARG_LL_RNH1 CG HG2 SING N N 11 ARG_LL_RNH1 CG HG3 SING N N 12 ARG_LL_RNH1 CD NE SING N N 13 ARG_LL_RNH1 CD HD2 SING N N 14 ARG_LL_RNH1 CD HD3 SING N N 15 ARG_LL_RNH1 NE CZ SING N N 16 ARG_LL_RNH1 NE HE SING N N 17 ARG_LL_RNH1 CZ NH1 DOUB N N 18 ARG_LL_RNH1 CZ NH2 SING N N 19 ARG_LL_RNH1 NH1 HH11 SING N N 20 ARG_LL_RNH1 NH1 HH12 SING N N 21 ARG_LL_RNH1 NH2 HH21 SING N N 22 ARG_LL_RNH1 NH2 HH22 SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LL_RNH1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H]([C-]=O)[NH-])CNC(=[NH2+])N ARG_LL_RNH1 SMILES OpenEye/OEToolkits 1.4.2 C(CC([C-]=O)[NH-])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LL_RNH1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-5-[(amino-azaniumylidene-methyl)amino]-1-oxo-pentan-2-yl]azanide # data_ARG_LSN3 # _chem_comp.id ARG_LSN3 _chem_comp.name "L-ARGININE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 159.209 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LSN3 N N N 1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LSN3 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LSN3 C C C -1 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LSN3 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LSN3 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LSN3 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LSN3 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LSN3 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LSN3 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LSN3 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LSN3 NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LSN3 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 12 ARG_LSN3 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 13 ARG_LSN3 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 14 ARG_LSN3 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 15 ARG_LSN3 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 16 ARG_LSN3 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 17 ARG_LSN3 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 18 ARG_LSN3 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 19 ARG_LSN3 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 20 ARG_LSN3 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 21 ARG_LSN3 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 22 ARG_LSN3 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 23 ARG_LSN3 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 24 ARG_LSN3 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 25 ARG_LSN3 H3 H3 H 0 1 N N N 70.214 13.896 89.346 ? ? ? 26 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LSN3 N CA SING N N 1 ARG_LSN3 CA C SING N N 2 ARG_LSN3 CA CB SING N N 3 ARG_LSN3 CA HA SING N N 4 ARG_LSN3 C O DOUB N N 5 ARG_LSN3 CB CG SING N N 6 ARG_LSN3 CB HB2 SING N N 7 ARG_LSN3 CB HB3 SING N N 8 ARG_LSN3 CG CD SING N N 9 ARG_LSN3 CG HG2 SING N N 10 ARG_LSN3 CG HG3 SING N N 11 ARG_LSN3 CD NE SING N N 12 ARG_LSN3 CD HD2 SING N N 13 ARG_LSN3 CD HD3 SING N N 14 ARG_LSN3 NE CZ SING N N 15 ARG_LSN3 NE HE SING N N 16 ARG_LSN3 CZ NH1 SING N N 17 ARG_LSN3 CZ NH2 DOUB N N 18 ARG_LSN3 NH1 HH11 SING N N 19 ARG_LSN3 NH1 HH12 SING N N 20 ARG_LSN3 NH2 HH21 SING N N 21 ARG_LSN3 NH2 HH22 SING N N 22 ARG_LSN3 H1 N SING N N 23 ARG_LSN3 H2 N SING N N 24 ARG_LSN3 H3 N SING N N 25 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H]([C-]=O)[NH3+])CNC(=[NH2+])N ARG_LSN3 SMILES OpenEye/OEToolkits 1.4.2 C(CC([C-]=O)[NH3+])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-5-[(amino-azaniumylidene-methyl)amino]-1-oxo-pentan-2-yl]azanium # data_ARG_LSN3_DHH12 # _chem_comp.id ARG_LSN3_DHH12 _chem_comp.name "L-ARGININE-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 158.202 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LSN3_DHH12 N N N 1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LSN3_DHH12 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LSN3_DHH12 C C C -1 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LSN3_DHH12 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LSN3_DHH12 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LSN3_DHH12 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LSN3_DHH12 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LSN3_DHH12 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LSN3_DHH12 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LSN3_DHH12 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LSN3_DHH12 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LSN3_DHH12 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 12 ARG_LSN3_DHH12 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 13 ARG_LSN3_DHH12 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 14 ARG_LSN3_DHH12 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 15 ARG_LSN3_DHH12 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 16 ARG_LSN3_DHH12 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 17 ARG_LSN3_DHH12 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 18 ARG_LSN3_DHH12 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 19 ARG_LSN3_DHH12 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 20 ARG_LSN3_DHH12 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 21 ARG_LSN3_DHH12 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 22 ARG_LSN3_DHH12 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 23 ARG_LSN3_DHH12 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 24 ARG_LSN3_DHH12 H3 H3 H 0 1 N N N 70.214 13.896 89.346 ? ? ? 25 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LSN3_DHH12 N CA SING N N 1 ARG_LSN3_DHH12 CA C SING N N 2 ARG_LSN3_DHH12 CA CB SING N N 3 ARG_LSN3_DHH12 CA HA SING N N 4 ARG_LSN3_DHH12 C O DOUB N N 5 ARG_LSN3_DHH12 CB CG SING N N 6 ARG_LSN3_DHH12 CB HB2 SING N N 7 ARG_LSN3_DHH12 CB HB3 SING N N 8 ARG_LSN3_DHH12 CG CD SING N N 9 ARG_LSN3_DHH12 CG HG2 SING N N 10 ARG_LSN3_DHH12 CG HG3 SING N N 11 ARG_LSN3_DHH12 CD NE SING N N 12 ARG_LSN3_DHH12 CD HD2 SING N N 13 ARG_LSN3_DHH12 CD HD3 SING N N 14 ARG_LSN3_DHH12 NE CZ SING N N 15 ARG_LSN3_DHH12 NE HE SING N N 16 ARG_LSN3_DHH12 CZ NH1 DOUB N E 17 ARG_LSN3_DHH12 CZ NH2 SING N N 18 ARG_LSN3_DHH12 NH1 HH11 SING N N 19 ARG_LSN3_DHH12 NH2 HH21 SING N N 20 ARG_LSN3_DHH12 NH2 HH22 SING N N 21 ARG_LSN3_DHH12 H1 N SING N N 22 ARG_LSN3_DHH12 H2 N SING N N 23 ARG_LSN3_DHH12 H3 N SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LSN3_DHH12 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(\N)/NCCC[C@@H]([C-]=O)[NH3+] ARG_LSN3_DHH12 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id ARG_LSN3_DHH12 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-5-carbamimidamido-1-oxo-pentan-2-yl]azanium # data_ARG_LSN3_DHH22 # _chem_comp.id ARG_LSN3_DHH22 _chem_comp.name "L-ARGININE-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NH2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 158.202 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LSN3_DHH22 N N N 1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LSN3_DHH22 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LSN3_DHH22 C C C -1 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LSN3_DHH22 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LSN3_DHH22 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LSN3_DHH22 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LSN3_DHH22 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LSN3_DHH22 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LSN3_DHH22 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LSN3_DHH22 NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LSN3_DHH22 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LSN3_DHH22 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 12 ARG_LSN3_DHH22 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 13 ARG_LSN3_DHH22 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 14 ARG_LSN3_DHH22 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 15 ARG_LSN3_DHH22 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 16 ARG_LSN3_DHH22 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 17 ARG_LSN3_DHH22 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 18 ARG_LSN3_DHH22 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 19 ARG_LSN3_DHH22 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 20 ARG_LSN3_DHH22 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 21 ARG_LSN3_DHH22 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 22 ARG_LSN3_DHH22 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 23 ARG_LSN3_DHH22 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 24 ARG_LSN3_DHH22 H3 H3 H 0 1 N N N 70.214 13.896 89.346 ? ? ? 25 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LSN3_DHH22 N CA SING N N 1 ARG_LSN3_DHH22 CA C SING N N 2 ARG_LSN3_DHH22 CA CB SING N N 3 ARG_LSN3_DHH22 CA HA SING N N 4 ARG_LSN3_DHH22 C O DOUB N N 5 ARG_LSN3_DHH22 CB CG SING N N 6 ARG_LSN3_DHH22 CB HB2 SING N N 7 ARG_LSN3_DHH22 CB HB3 SING N N 8 ARG_LSN3_DHH22 CG CD SING N N 9 ARG_LSN3_DHH22 CG HG2 SING N N 10 ARG_LSN3_DHH22 CG HG3 SING N N 11 ARG_LSN3_DHH22 CD NE SING N N 12 ARG_LSN3_DHH22 CD HD2 SING N N 13 ARG_LSN3_DHH22 CD HD3 SING N N 14 ARG_LSN3_DHH22 NE CZ SING N N 15 ARG_LSN3_DHH22 NE HE SING N N 16 ARG_LSN3_DHH22 CZ NH1 SING N N 17 ARG_LSN3_DHH22 CZ NH2 DOUB N Z 18 ARG_LSN3_DHH22 NH1 HH11 SING N N 19 ARG_LSN3_DHH22 NH1 HH12 SING N N 20 ARG_LSN3_DHH22 NH2 HH21 SING N N 21 ARG_LSN3_DHH22 H1 N SING N N 22 ARG_LSN3_DHH22 H2 N SING N N 23 ARG_LSN3_DHH22 H3 N SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LSN3_DHH22 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 [H]/N=C(/N)\NCCC[C@@H]([C-]=O)[NH3+] ARG_LSN3_DHH22 SMILES OpenEye/OEToolkits 1.4.2 [H]N=C(N)NCCCC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id ARG_LSN3_DHH22 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-5-carbamimidamido-1-oxo-pentan-2-yl]azanium # data_ARG_LSN3_RNH1 # _chem_comp.id ARG_LSN3_RNH1 _chem_comp.name "L-ARGININE-N-TERMINAL PROTONATED FRAGMENT/SIDE CHAIN RESONANCE ALTERNATE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 159.209 _chem_comp.one_letter_code R _chem_comp.three_letter_code ARG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ARG_LSN3_RNH1 N N N 1 1 N N N 69.812 14.685 89.810 ? ? ? 1 ARG_LSN3_RNH1 CA CA C 0 1 N N S 70.052 14.573 91.280 ? ? ? 2 ARG_LSN3_RNH1 C C C -1 1 N N N 71.542 14.389 91.604 ? ? ? 3 ARG_LSN3_RNH1 O O O 0 1 N N N 72.354 14.342 90.659 ? ? ? 4 ARG_LSN3_RNH1 CB CB C 0 1 N N N 69.227 13.419 91.854 ? ? ? 5 ARG_LSN3_RNH1 CG CG C 0 1 N N N 67.722 13.607 91.686 ? ? ? 6 ARG_LSN3_RNH1 CD CD C 0 1 N N N 66.952 12.344 92.045 ? ? ? 7 ARG_LSN3_RNH1 NE NE N 0 1 N N N 67.307 11.224 91.178 ? ? ? 8 ARG_LSN3_RNH1 CZ CZ C 0 1 N N N 66.932 9.966 91.380 ? ? ? 9 ARG_LSN3_RNH1 NH1 NH1 N 1 1 N N N 66.176 9.651 92.421 ? ? ? 10 ARG_LSN3_RNH1 NH2 NH2 N 0 1 N N N 67.344 9.015 90.554 ? ? ? 11 ARG_LSN3_RNH1 HA HA H 0 1 N N N 69.728 15.528 91.756 ? ? ? 12 ARG_LSN3_RNH1 HB2 1HB H 0 1 N N N 69.554 12.445 91.420 ? ? ? 13 ARG_LSN3_RNH1 HB3 2HB H 0 1 N N N 69.486 13.241 92.923 ? ? ? 14 ARG_LSN3_RNH1 HG2 1HG H 0 1 N N N 67.355 14.485 92.266 ? ? ? 15 ARG_LSN3_RNH1 HG3 2HG H 0 1 N N N 67.468 13.958 90.658 ? ? ? 16 ARG_LSN3_RNH1 HD2 1HD H 0 1 N N N 67.083 12.081 93.120 ? ? ? 17 ARG_LSN3_RNH1 HD3 2HD H 0 1 N N N 65.851 12.525 92.042 ? ? ? 18 ARG_LSN3_RNH1 HE HE H 0 1 N N N 68.324 11.220 91.100 ? ? ? 19 ARG_LSN3_RNH1 HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 ? ? ? 20 ARG_LSN3_RNH1 HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 ? ? ? 21 ARG_LSN3_RNH1 HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 ? ? ? 22 ARG_LSN3_RNH1 HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 ? ? ? 23 ARG_LSN3_RNH1 H1 H1 H 0 1 N N N 68.828 14.710 89.633 ? ? ? 24 ARG_LSN3_RNH1 H2 H2 H 0 1 N N N 70.234 15.524 89.467 ? ? ? 25 ARG_LSN3_RNH1 H3 H3 H 0 1 N N N 70.214 13.896 89.346 ? ? ? 26 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ARG_LSN3_RNH1 N CA SING N N 1 ARG_LSN3_RNH1 CA C SING N N 2 ARG_LSN3_RNH1 CA CB SING N N 3 ARG_LSN3_RNH1 CA HA SING N N 4 ARG_LSN3_RNH1 C O DOUB N N 5 ARG_LSN3_RNH1 CB CG SING N N 6 ARG_LSN3_RNH1 CB HB2 SING N N 7 ARG_LSN3_RNH1 CB HB3 SING N N 8 ARG_LSN3_RNH1 CG CD SING N N 9 ARG_LSN3_RNH1 CG HG2 SING N N 10 ARG_LSN3_RNH1 CG HG3 SING N N 11 ARG_LSN3_RNH1 CD NE SING N N 12 ARG_LSN3_RNH1 CD HD2 SING N N 13 ARG_LSN3_RNH1 CD HD3 SING N N 14 ARG_LSN3_RNH1 NE CZ SING N N 15 ARG_LSN3_RNH1 NE HE SING N N 16 ARG_LSN3_RNH1 CZ NH1 DOUB N N 17 ARG_LSN3_RNH1 CZ NH2 SING N N 18 ARG_LSN3_RNH1 NH1 HH11 SING N N 19 ARG_LSN3_RNH1 NH1 HH12 SING N N 20 ARG_LSN3_RNH1 NH2 HH21 SING N N 21 ARG_LSN3_RNH1 NH2 HH22 SING N N 22 ARG_LSN3_RNH1 H1 N SING N N 23 ARG_LSN3_RNH1 H2 N SING N N 24 ARG_LSN3_RNH1 H3 N SING N N 25 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ARG_LSN3_RNH1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C[C@@H]([C-]=O)[NH3+])CNC(=[NH2+])N ARG_LSN3_RNH1 SMILES OpenEye/OEToolkits 1.4.2 C(CC([C-]=O)[NH3+])CNC(=[NH2+])N # _pdbx_chem_comp_identifier.comp_id ARG_LSN3_RNH1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-5-[(amino-azaniumylidene-methyl)amino]-1-oxo-pentan-2-yl]azanium # data_ASN # _chem_comp.id ASN _chem_comp.name ASPARAGINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 132.118 _chem_comp.one_letter_code N _chem_comp.three_letter_code ASN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASN N N N 0 1 N N N 15.295 16.641 19.776 1.663 -0.064 0.241 1 ASN CA CA C 0 1 N N S 15.702 17.913 20.397 0.275 0.365 0.460 2 ASN C C C 0 1 N N N 14.630 18.500 21.234 -0.143 0.012 1.864 3 ASN O O O 0 1 N N N 14.949 19.152 22.234 0.336 -0.950 2.413 4 ASN CB CB C 0 1 N N N 16.088 18.882 19.297 -0.641 -0.342 -0.539 5 ASN CG CG C 0 1 N N N 17.262 18.512 18.462 -0.222 0.011 -1.942 6 ASN OD1 OD1 O 0 1 N N N 18.123 17.705 18.780 0.717 0.755 -2.125 7 ASN ND2 ND2 N 0 1 N N N 17.281 19.172 17.284 -0.891 -0.500 -2.995 8 ASN OXT OXT O 0 1 N Y N 13.386 18.353 20.865 -1.050 0.767 2.503 9 ASN H H H 0 1 N N N 16.033 16.236 19.199 1.683 -1.063 0.380 10 ASN HN2 HN2 H 0 1 N Y N 14.431 16.750 19.244 1.865 0.096 -0.734 11 ASN HA HA H 0 1 N N N 16.566 17.713 21.072 0.202 1.444 0.319 12 ASN HB2 1HB H 0 1 N N N 15.207 19.072 18.640 -0.568 -1.420 -0.398 13 ASN HB3 2HB H 0 1 N N N 16.242 19.897 19.730 -1.670 -0.023 -0.376 14 ASN HD21 1HD2 H 0 0 N N N 16.562 19.845 17.018 -0.621 -0.273 -3.898 15 ASN HD22 2HD2 H 0 0 N N N 18.086 18.918 16.711 -1.643 -1.095 -2.848 16 ASN HXT HXT H 0 1 N Y N 12.698 18.729 21.401 -1.319 0.540 3.404 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASN N CA SING N N 1 ASN N H SING N N 2 ASN N HN2 SING N N 3 ASN CA C SING N N 4 ASN CA CB SING N N 5 ASN CA HA SING N N 6 ASN C O DOUB N N 7 ASN C OXT SING N N 8 ASN CB CG SING N N 9 ASN CB HB2 SING N N 10 ASN CB HB3 SING N N 11 ASN CG OD1 DOUB N N 12 ASN CG ND2 SING N N 13 ASN ND2 HD21 SING N N 14 ASN ND2 HD22 SING N N 15 ASN OXT HXT SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASN SMILES CACTVS 2.87 N[C@@H](CC(N)=O)C(O)=O ASN SMILES_CANONICAL CACTVS 2.87 NC(CC(N)=O)C(O)=O ASN INCHI InChi 1 InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 ASN SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)N)C(=O)N ASN SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)N)C(=O)N # _pdbx_chem_comp_identifier.comp_id ASN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-aminocarbonyl-propanoic acid" # data_ASN_LEO2 # _chem_comp.id ASN_LEO2 _chem_comp.name "L-ASPARAGINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H6 N2 O3" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 130.102 _chem_comp.one_letter_code N _chem_comp.three_letter_code ASN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASN_LEO2 N N N -1 1 N N N 15.295 16.641 19.776 ? ? ? 1 ASN_LEO2 CA CA C 0 1 N N S 15.702 17.913 20.397 ? ? ? 2 ASN_LEO2 C C C 0 1 N N N 14.630 18.500 21.234 ? ? ? 3 ASN_LEO2 O O O 0 1 N N N 14.949 19.152 22.234 ? ? ? 4 ASN_LEO2 CB CB C 0 1 N N N 16.088 18.882 19.297 ? ? ? 5 ASN_LEO2 CG CG C 0 1 N N N 17.262 18.512 18.462 ? ? ? 6 ASN_LEO2 OD1 OD1 O 0 1 N N N 18.123 17.705 18.780 ? ? ? 7 ASN_LEO2 ND2 ND2 N 0 1 N N N 17.281 19.172 17.284 ? ? ? 8 ASN_LEO2 OXT OXT O -1 1 N Y N 13.386 18.353 20.865 ? ? ? 9 ASN_LEO2 H H H 0 1 N N N 16.033 16.236 19.199 ? ? ? 10 ASN_LEO2 HA HA H 0 1 N N N 16.566 17.713 21.072 ? ? ? 11 ASN_LEO2 HB2 1HB H 0 1 N N N 15.207 19.072 18.640 ? ? ? 12 ASN_LEO2 HB3 2HB H 0 1 N N N 16.242 19.897 19.730 ? ? ? 13 ASN_LEO2 HD21 1HD2 H 0 0 N N N 16.562 19.845 17.018 ? ? ? 14 ASN_LEO2 HD22 2HD2 H 0 0 N N N 18.086 18.918 16.711 ? ? ? 15 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASN_LEO2 N CA SING N N 1 ASN_LEO2 N H SING N N 2 ASN_LEO2 CA C SING N N 3 ASN_LEO2 CA CB SING N N 4 ASN_LEO2 CA HA SING N N 5 ASN_LEO2 C O DOUB N N 6 ASN_LEO2 C OXT SING N N 7 ASN_LEO2 CB CG SING N N 8 ASN_LEO2 CB HB2 SING N N 9 ASN_LEO2 CB HB3 SING N N 10 ASN_LEO2 CG OD1 DOUB N N 11 ASN_LEO2 CG ND2 SING N N 12 ASN_LEO2 ND2 HD21 SING N N 13 ASN_LEO2 ND2 HD22 SING N N 14 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASN_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH-])C(=O)N ASN_LEO2 SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH-])C(=O)N # _pdbx_chem_comp_identifier.comp_id ASN_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-3-aminocarbonyl-2-azanidyl-propanoate # data_ASN_LEO2H # _chem_comp.id ASN_LEO2H _chem_comp.name "L-ASPARAGINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H7 N2 O3" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 131.110 _chem_comp.one_letter_code N _chem_comp.three_letter_code ASN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASN_LEO2H N N N -1 1 N N N 15.295 16.641 19.776 ? ? ? 1 ASN_LEO2H CA CA C 0 1 N N S 15.702 17.913 20.397 ? ? ? 2 ASN_LEO2H C C C 0 1 N N N 14.630 18.500 21.234 ? ? ? 3 ASN_LEO2H O O O 0 1 N N N 14.949 19.152 22.234 ? ? ? 4 ASN_LEO2H CB CB C 0 1 N N N 16.088 18.882 19.297 ? ? ? 5 ASN_LEO2H CG CG C 0 1 N N N 17.262 18.512 18.462 ? ? ? 6 ASN_LEO2H OD1 OD1 O 0 1 N N N 18.123 17.705 18.780 ? ? ? 7 ASN_LEO2H ND2 ND2 N 0 1 N N N 17.281 19.172 17.284 ? ? ? 8 ASN_LEO2H OXT OXT O 0 1 N Y N 13.386 18.353 20.865 ? ? ? 9 ASN_LEO2H H H H 0 1 N N N 16.033 16.236 19.199 ? ? ? 10 ASN_LEO2H HA HA H 0 1 N N N 16.566 17.713 21.072 ? ? ? 11 ASN_LEO2H HB2 1HB H 0 1 N N N 15.207 19.072 18.640 ? ? ? 12 ASN_LEO2H HB3 2HB H 0 1 N N N 16.242 19.897 19.730 ? ? ? 13 ASN_LEO2H HD21 1HD2 H 0 0 N N N 16.562 19.845 17.018 ? ? ? 14 ASN_LEO2H HD22 2HD2 H 0 0 N N N 18.086 18.918 16.711 ? ? ? 15 ASN_LEO2H HXT HXT H 0 1 N Y N 12.698 18.729 21.401 ? ? ? 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASN_LEO2H N CA SING N N 1 ASN_LEO2H N H SING N N 2 ASN_LEO2H CA C SING N N 3 ASN_LEO2H CA CB SING N N 4 ASN_LEO2H CA HA SING N N 5 ASN_LEO2H C O DOUB N N 6 ASN_LEO2H C OXT SING N N 7 ASN_LEO2H CB CG SING N N 8 ASN_LEO2H CB HB2 SING N N 9 ASN_LEO2H CB HB3 SING N N 10 ASN_LEO2H CG OD1 DOUB N N 11 ASN_LEO2H CG ND2 SING N N 12 ASN_LEO2H ND2 HD21 SING N N 13 ASN_LEO2H ND2 HD22 SING N N 14 ASN_LEO2H OXT HXT SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASN_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)[NH-])C(=O)N ASN_LEO2H SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)[NH-])C(=O)N # _pdbx_chem_comp_identifier.comp_id ASN_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-2-aminocarbonyl-1-carboxy-ethyl]azanide # data_ASN_LFOH # _chem_comp.id ASN_LFOH _chem_comp.name "L-ASPARAGINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 132.118 _chem_comp.one_letter_code N _chem_comp.three_letter_code ASN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASN_LFOH N N N 0 1 N N N 15.295 16.641 19.776 ? ? ? 1 ASN_LFOH CA CA C 0 1 N N S 15.702 17.913 20.397 ? ? ? 2 ASN_LFOH C C C 0 1 N N N 14.630 18.500 21.234 ? ? ? 3 ASN_LFOH O O O 0 1 N N N 14.949 19.152 22.234 ? ? ? 4 ASN_LFOH CB CB C 0 1 N N N 16.088 18.882 19.297 ? ? ? 5 ASN_LFOH CG CG C 0 1 N N N 17.262 18.512 18.462 ? ? ? 6 ASN_LFOH OD1 OD1 O 0 1 N N N 18.123 17.705 18.780 ? ? ? 7 ASN_LFOH ND2 ND2 N 0 1 N N N 17.281 19.172 17.284 ? ? ? 8 ASN_LFOH OXT OXT O 0 1 N Y N 13.386 18.353 20.865 ? ? ? 9 ASN_LFOH HA HA H 0 1 N N N 16.566 17.713 21.072 ? ? ? 10 ASN_LFOH HB2 1HB H 0 1 N N N 15.207 19.072 18.640 ? ? ? 11 ASN_LFOH HB3 2HB H 0 1 N N N 16.242 19.897 19.730 ? ? ? 12 ASN_LFOH HD21 1HD2 H 0 0 N N N 16.562 19.845 17.018 ? ? ? 13 ASN_LFOH HD22 2HD2 H 0 0 N N N 18.086 18.918 16.711 ? ? ? 14 ASN_LFOH HXT HXT H 0 1 N Y N 12.698 18.729 21.401 ? ? ? 15 ASN_LFOH H1 H1 H 0 1 N N N 15.203 16.766 18.788 ? ? ? 16 ASN_LFOH H2 H2 H 0 1 N N N 15.988 15.944 19.960 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASN_LFOH N CA SING N N 1 ASN_LFOH CA C SING N N 2 ASN_LFOH CA CB SING N N 3 ASN_LFOH CA HA SING N N 4 ASN_LFOH C O DOUB N N 5 ASN_LFOH C OXT SING N N 6 ASN_LFOH CB CG SING N N 7 ASN_LFOH CB HB2 SING N N 8 ASN_LFOH CB HB3 SING N N 9 ASN_LFOH CG OD1 DOUB N N 10 ASN_LFOH CG ND2 SING N N 11 ASN_LFOH ND2 HD21 SING N N 12 ASN_LFOH ND2 HD22 SING N N 13 ASN_LFOH OXT HXT SING N N 14 ASN_LFOH H1 N SING N N 15 ASN_LFOH H2 N SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASN_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)N)C(=O)N ASN_LFOH SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)N)C(=O)N # _pdbx_chem_comp_identifier.comp_id ASN_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-aminocarbonyl-propanoic acid" # data_ASN_LFZW # _chem_comp.id ASN_LFZW _chem_comp.name "L-ASPARAGINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 132.118 _chem_comp.one_letter_code N _chem_comp.three_letter_code ASN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASN_LFZW N N N 1 1 N N N 15.295 16.641 19.776 ? ? ? 1 ASN_LFZW CA CA C 0 1 N N S 15.702 17.913 20.397 ? ? ? 2 ASN_LFZW C C C 0 1 N N N 14.630 18.500 21.234 ? ? ? 3 ASN_LFZW O O O 0 1 N N N 14.949 19.152 22.234 ? ? ? 4 ASN_LFZW CB CB C 0 1 N N N 16.088 18.882 19.297 ? ? ? 5 ASN_LFZW CG CG C 0 1 N N N 17.262 18.512 18.462 ? ? ? 6 ASN_LFZW OD1 OD1 O 0 1 N N N 18.123 17.705 18.780 ? ? ? 7 ASN_LFZW ND2 ND2 N 0 1 N N N 17.281 19.172 17.284 ? ? ? 8 ASN_LFZW OXT OXT O -1 1 N Y N 13.386 18.353 20.865 ? ? ? 9 ASN_LFZW HA HA H 0 1 N N N 16.566 17.713 21.072 ? ? ? 10 ASN_LFZW HB2 1HB H 0 1 N N N 15.207 19.072 18.640 ? ? ? 11 ASN_LFZW HB3 2HB H 0 1 N N N 16.242 19.897 19.730 ? ? ? 12 ASN_LFZW HD21 1HD2 H 0 0 N N N 16.562 19.845 17.018 ? ? ? 13 ASN_LFZW HD22 2HD2 H 0 0 N N N 18.086 18.918 16.711 ? ? ? 14 ASN_LFZW H1 H1 H 0 1 N N N 15.203 16.766 18.788 ? ? ? 15 ASN_LFZW H2 H2 H 0 1 N N N 15.988 15.944 19.960 ? ? ? 16 ASN_LFZW H3 H3 H 0 1 N N N 14.418 16.349 20.158 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASN_LFZW N CA SING N N 1 ASN_LFZW CA C SING N N 2 ASN_LFZW CA CB SING N N 3 ASN_LFZW CA HA SING N N 4 ASN_LFZW C O DOUB N N 5 ASN_LFZW C OXT SING N N 6 ASN_LFZW CB CG SING N N 7 ASN_LFZW CB HB2 SING N N 8 ASN_LFZW CB HB3 SING N N 9 ASN_LFZW CG OD1 DOUB N N 10 ASN_LFZW CG ND2 SING N N 11 ASN_LFZW ND2 HD21 SING N N 12 ASN_LFZW ND2 HD22 SING N N 13 ASN_LFZW H1 N SING N N 14 ASN_LFZW H2 N SING N N 15 ASN_LFZW H3 N SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASN_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH3+])C(=O)N ASN_LFZW SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH3+])C(=O)N # _pdbx_chem_comp_identifier.comp_id ASN_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-3-aminocarbonyl-2-azaniumyl-propanoate # data_ASN_LL # _chem_comp.id ASN_LL _chem_comp.name "L-ASPARAGINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H6 N2 O2" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 114.103 _chem_comp.one_letter_code N _chem_comp.three_letter_code ASN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASN_LL N N N -1 1 N N N 15.295 16.641 19.776 ? ? ? 1 ASN_LL CA CA C 0 1 N N S 15.702 17.913 20.397 ? ? ? 2 ASN_LL C C C -1 1 N N N 14.630 18.500 21.234 ? ? ? 3 ASN_LL O O O 0 1 N N N 14.949 19.152 22.234 ? ? ? 4 ASN_LL CB CB C 0 1 N N N 16.088 18.882 19.297 ? ? ? 5 ASN_LL CG CG C 0 1 N N N 17.262 18.512 18.462 ? ? ? 6 ASN_LL OD1 OD1 O 0 1 N N N 18.123 17.705 18.780 ? ? ? 7 ASN_LL ND2 ND2 N 0 1 N N N 17.281 19.172 17.284 ? ? ? 8 ASN_LL H H H 0 1 N N N 16.033 16.236 19.199 ? ? ? 9 ASN_LL HA HA H 0 1 N N N 16.566 17.713 21.072 ? ? ? 10 ASN_LL HB2 1HB H 0 1 N N N 15.207 19.072 18.640 ? ? ? 11 ASN_LL HB3 2HB H 0 1 N N N 16.242 19.897 19.730 ? ? ? 12 ASN_LL HD21 1HD2 H 0 0 N N N 16.562 19.845 17.018 ? ? ? 13 ASN_LL HD22 2HD2 H 0 0 N N N 18.086 18.918 16.711 ? ? ? 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASN_LL N CA SING N N 1 ASN_LL N H SING N N 2 ASN_LL CA C SING N N 3 ASN_LL CA CB SING N N 4 ASN_LL CA HA SING N N 5 ASN_LL C O DOUB N N 6 ASN_LL CB CG SING N N 7 ASN_LL CB HB2 SING N N 8 ASN_LL CB HB3 SING N N 9 ASN_LL CG OD1 DOUB N N 10 ASN_LL CG ND2 SING N N 11 ASN_LL ND2 HD21 SING N N 12 ASN_LL ND2 HD22 SING N N 13 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASN_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH-])C(=O)N ASN_LL SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH-])C(=O)N # _pdbx_chem_comp_identifier.comp_id ASN_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-aminocarbonyl-3-oxo-propan-2-yl]azanide # data_ASN_LSN3 # _chem_comp.id ASN_LSN3 _chem_comp.name "L-ASPARAGINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id ASN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 116.119 _chem_comp.one_letter_code N _chem_comp.three_letter_code ASN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASN_LSN3 N N N 1 1 N N N 15.295 16.641 19.776 ? ? ? 1 ASN_LSN3 CA CA C 0 1 N N S 15.702 17.913 20.397 ? ? ? 2 ASN_LSN3 C C C -1 1 N N N 14.630 18.500 21.234 ? ? ? 3 ASN_LSN3 O O O 0 1 N N N 14.949 19.152 22.234 ? ? ? 4 ASN_LSN3 CB CB C 0 1 N N N 16.088 18.882 19.297 ? ? ? 5 ASN_LSN3 CG CG C 0 1 N N N 17.262 18.512 18.462 ? ? ? 6 ASN_LSN3 OD1 OD1 O 0 1 N N N 18.123 17.705 18.780 ? ? ? 7 ASN_LSN3 ND2 ND2 N 0 1 N N N 17.281 19.172 17.284 ? ? ? 8 ASN_LSN3 HA HA H 0 1 N N N 16.566 17.713 21.072 ? ? ? 9 ASN_LSN3 HB2 1HB H 0 1 N N N 15.207 19.072 18.640 ? ? ? 10 ASN_LSN3 HB3 2HB H 0 1 N N N 16.242 19.897 19.730 ? ? ? 11 ASN_LSN3 HD21 1HD2 H 0 0 N N N 16.562 19.845 17.018 ? ? ? 12 ASN_LSN3 HD22 2HD2 H 0 0 N N N 18.086 18.918 16.711 ? ? ? 13 ASN_LSN3 H1 H1 H 0 1 N N N 15.203 16.766 18.788 ? ? ? 14 ASN_LSN3 H2 H2 H 0 1 N N N 15.988 15.944 19.960 ? ? ? 15 ASN_LSN3 H3 H3 H 0 1 N N N 14.418 16.349 20.158 ? ? ? 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASN_LSN3 N CA SING N N 1 ASN_LSN3 CA C SING N N 2 ASN_LSN3 CA CB SING N N 3 ASN_LSN3 CA HA SING N N 4 ASN_LSN3 C O DOUB N N 5 ASN_LSN3 CB CG SING N N 6 ASN_LSN3 CB HB2 SING N N 7 ASN_LSN3 CB HB3 SING N N 8 ASN_LSN3 CG OD1 DOUB N N 9 ASN_LSN3 CG ND2 SING N N 10 ASN_LSN3 ND2 HD21 SING N N 11 ASN_LSN3 ND2 HD22 SING N N 12 ASN_LSN3 H1 N SING N N 13 ASN_LSN3 H2 N SING N N 14 ASN_LSN3 H3 N SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASN_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH3+])C(=O)N ASN_LSN3 SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH3+])C(=O)N # _pdbx_chem_comp_identifier.comp_id ASN_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-aminocarbonyl-3-oxo-propan-2-yl]azanium # data_ASP # _chem_comp.id ASP _chem_comp.name "ASPARTIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 133.103 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASP N N N 0 1 N N N 33.487 17.736 39.094 1.664 -0.030 0.265 1 ASP CA CA C 0 1 N N S 34.909 17.506 38.709 0.268 0.370 0.483 2 ASP C C C 0 1 N N N 34.993 16.527 37.537 -0.145 0.009 1.886 3 ASP O O O 0 1 N N N 36.106 16.031 37.261 0.353 -0.943 2.437 4 ASP CB CB C 0 1 N N N 35.682 16.954 39.915 -0.632 -0.356 -0.517 5 ASP CG CG C 0 1 N N N 35.231 15.544 40.306 -0.218 0.005 -1.920 6 ASP OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 0.702 0.765 -2.102 7 ASP OD2 OD2 O 0 1 N N N 34.327 14.999 39.631 -0.873 -0.518 -2.969 8 ASP OXT OXT O 0 1 N Y N 33.935 16.265 36.913 -1.067 0.746 2.524 9 ASP H H H 0 1 N N N 33.431 18.388 39.875 1.704 -1.029 0.405 10 ASP HN2 HN2 H 0 1 N Y N 33.001 16.861 39.294 1.865 0.133 -0.709 11 ASP HA HA H 0 1 N N N 35.361 18.474 38.391 0.173 1.447 0.342 12 ASP HB2 1HB H 0 1 N N N 36.782 16.988 39.735 -0.537 -1.432 -0.376 13 ASP HB3 2HB H 0 1 N N N 35.620 17.650 40.783 -1.668 -0.058 -0.356 14 ASP HD2 HD2 H 0 1 N N N 34.047 14.124 39.873 -0.608 -0.286 -3.869 15 ASP HXT HXT H 0 1 N Y N 33.987 15.656 36.185 -1.333 0.514 3.425 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASP N CA SING N N 1 ASP N H SING N N 2 ASP N HN2 SING N N 3 ASP CA C SING N N 4 ASP CA CB SING N N 5 ASP CA HA SING N N 6 ASP C O DOUB N N 7 ASP C OXT SING N N 8 ASP CB CG SING N N 9 ASP CB HB2 SING N N 10 ASP CB HB3 SING N N 11 ASP CG OD1 DOUB N N 12 ASP CG OD2 SING N N 13 ASP OD2 HD2 SING N N 14 ASP OXT HXT SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASP SMILES CACTVS 2.87 N[C@@H](CC(O)=O)C(O)=O ASP SMILES_CANONICAL CACTVS 2.87 NC(CC(O)=O)C(O)=O ASP INCHI InChi 1 InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 ASP SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)N)C(=O)O ASP SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)N)C(=O)O # _pdbx_chem_comp_identifier.comp_id ASP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-aminobutanedioic acid" # data_ASP_LEO2 # _chem_comp.id ASP_LEO2 _chem_comp.name "L-ASPARTIC ACID C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H5 N O4" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 131.087 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASP_LEO2 N N N -1 1 N N N 33.487 17.736 39.094 ? ? ? 1 ASP_LEO2 CA CA C 0 1 N N S 34.909 17.506 38.709 ? ? ? 2 ASP_LEO2 C C C 0 1 N N N 34.993 16.527 37.537 ? ? ? 3 ASP_LEO2 O O O 0 1 N N N 36.106 16.031 37.261 ? ? ? 4 ASP_LEO2 CB CB C 0 1 N N N 35.682 16.954 39.915 ? ? ? 5 ASP_LEO2 CG CG C 0 1 N N N 35.231 15.544 40.306 ? ? ? 6 ASP_LEO2 OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 ? ? ? 7 ASP_LEO2 OD2 OD2 O 0 1 N N N 34.327 14.999 39.631 ? ? ? 8 ASP_LEO2 OXT OXT O -1 1 N Y N 33.935 16.265 36.913 ? ? ? 9 ASP_LEO2 H H H 0 1 N N N 33.431 18.388 39.875 ? ? ? 10 ASP_LEO2 HA HA H 0 1 N N N 35.361 18.474 38.391 ? ? ? 11 ASP_LEO2 HB2 1HB H 0 1 N N N 36.782 16.988 39.735 ? ? ? 12 ASP_LEO2 HB3 2HB H 0 1 N N N 35.620 17.650 40.783 ? ? ? 13 ASP_LEO2 HD2 HD2 H 0 1 N N N 34.047 14.124 39.873 ? ? ? 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASP_LEO2 N CA SING N N 1 ASP_LEO2 N H SING N N 2 ASP_LEO2 CA C SING N N 3 ASP_LEO2 CA CB SING N N 4 ASP_LEO2 CA HA SING N N 5 ASP_LEO2 C O DOUB N N 6 ASP_LEO2 C OXT SING N N 7 ASP_LEO2 CB CG SING N N 8 ASP_LEO2 CB HB2 SING N N 9 ASP_LEO2 CB HB3 SING N N 10 ASP_LEO2 CG OD1 DOUB N N 11 ASP_LEO2 CG OD2 SING N N 12 ASP_LEO2 OD2 HD2 SING N N 13 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASP_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH-])C(=O)O ASP_LEO2 SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH-])C(=O)O # _pdbx_chem_comp_identifier.comp_id ASP_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-4-hydroxy-4-oxo-butanoate # data_ASP_LEO2_DHD2 # _chem_comp.id ASP_LEO2_DHD2 _chem_comp.name "L-ASPARTIC ACID-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OD2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H4 N O4" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 130.079 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASP_LEO2_DHD2 N N N -1 1 N N N 33.487 17.736 39.094 ? ? ? 1 ASP_LEO2_DHD2 CA CA C 0 1 N N S 34.909 17.506 38.709 ? ? ? 2 ASP_LEO2_DHD2 C C C 0 1 N N N 34.993 16.527 37.537 ? ? ? 3 ASP_LEO2_DHD2 O O O 0 1 N N N 36.106 16.031 37.261 ? ? ? 4 ASP_LEO2_DHD2 CB CB C 0 1 N N N 35.682 16.954 39.915 ? ? ? 5 ASP_LEO2_DHD2 CG CG C 0 1 N N N 35.231 15.544 40.306 ? ? ? 6 ASP_LEO2_DHD2 OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 ? ? ? 7 ASP_LEO2_DHD2 OD2 OD2 O -1 1 N N N 34.327 14.999 39.631 ? ? ? 8 ASP_LEO2_DHD2 OXT OXT O -1 1 N Y N 33.935 16.265 36.913 ? ? ? 9 ASP_LEO2_DHD2 H H H 0 1 N N N 33.431 18.388 39.875 ? ? ? 10 ASP_LEO2_DHD2 HA HA H 0 1 N N N 35.361 18.474 38.391 ? ? ? 11 ASP_LEO2_DHD2 HB2 1HB H 0 1 N N N 36.782 16.988 39.735 ? ? ? 12 ASP_LEO2_DHD2 HB3 2HB H 0 1 N N N 35.620 17.650 40.783 ? ? ? 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASP_LEO2_DHD2 N CA SING N N 1 ASP_LEO2_DHD2 N H SING N N 2 ASP_LEO2_DHD2 CA C SING N N 3 ASP_LEO2_DHD2 CA CB SING N N 4 ASP_LEO2_DHD2 CA HA SING N N 5 ASP_LEO2_DHD2 C O DOUB N N 6 ASP_LEO2_DHD2 C OXT SING N N 7 ASP_LEO2_DHD2 CB CG SING N N 8 ASP_LEO2_DHD2 CB HB2 SING N N 9 ASP_LEO2_DHD2 CB HB3 SING N N 10 ASP_LEO2_DHD2 CG OD1 DOUB N N 11 ASP_LEO2_DHD2 CG OD2 SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASP_LEO2_DHD2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH-])C(=O)[O-] ASP_LEO2_DHD2 SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH-])C(=O)[O-] # _pdbx_chem_comp_identifier.comp_id ASP_LEO2_DHD2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidylbutanedioate # data_ASP_LEO2H # _chem_comp.id ASP_LEO2H _chem_comp.name "L-ASPARTIC ACID C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H6 N O4" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 132.095 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASP_LEO2H N N N -1 1 N N N 33.487 17.736 39.094 ? ? ? 1 ASP_LEO2H CA CA C 0 1 N N S 34.909 17.506 38.709 ? ? ? 2 ASP_LEO2H C C C 0 1 N N N 34.993 16.527 37.537 ? ? ? 3 ASP_LEO2H O O O 0 1 N N N 36.106 16.031 37.261 ? ? ? 4 ASP_LEO2H CB CB C 0 1 N N N 35.682 16.954 39.915 ? ? ? 5 ASP_LEO2H CG CG C 0 1 N N N 35.231 15.544 40.306 ? ? ? 6 ASP_LEO2H OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 ? ? ? 7 ASP_LEO2H OD2 OD2 O 0 1 N N N 34.327 14.999 39.631 ? ? ? 8 ASP_LEO2H OXT OXT O 0 1 N Y N 33.935 16.265 36.913 ? ? ? 9 ASP_LEO2H H H H 0 1 N N N 33.431 18.388 39.875 ? ? ? 10 ASP_LEO2H HA HA H 0 1 N N N 35.361 18.474 38.391 ? ? ? 11 ASP_LEO2H HB2 1HB H 0 1 N N N 36.782 16.988 39.735 ? ? ? 12 ASP_LEO2H HB3 2HB H 0 1 N N N 35.620 17.650 40.783 ? ? ? 13 ASP_LEO2H HD2 HD2 H 0 1 N N N 34.047 14.124 39.873 ? ? ? 14 ASP_LEO2H HXT HXT H 0 1 N Y N 33.987 15.656 36.185 ? ? ? 15 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASP_LEO2H N CA SING N N 1 ASP_LEO2H N H SING N N 2 ASP_LEO2H CA C SING N N 3 ASP_LEO2H CA CB SING N N 4 ASP_LEO2H CA HA SING N N 5 ASP_LEO2H C O DOUB N N 6 ASP_LEO2H C OXT SING N N 7 ASP_LEO2H CB CG SING N N 8 ASP_LEO2H CB HB2 SING N N 9 ASP_LEO2H CB HB3 SING N N 10 ASP_LEO2H CG OD1 DOUB N N 11 ASP_LEO2H CG OD2 SING N N 12 ASP_LEO2H OD2 HD2 SING N N 13 ASP_LEO2H OXT HXT SING N N 14 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASP_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)[NH-])C(=O)O ASP_LEO2H SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)[NH-])C(=O)O # _pdbx_chem_comp_identifier.comp_id ASP_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1,2-dicarboxyethyl]azanide # data_ASP_LEO2H_DHD2 # _chem_comp.id ASP_LEO2H_DHD2 _chem_comp.name "L-ASPARTIC ACID-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OD2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H5 N O4" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 131.087 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASP_LEO2H_DHD2 N N N -1 1 N N N 33.487 17.736 39.094 ? ? ? 1 ASP_LEO2H_DHD2 CA CA C 0 1 N N S 34.909 17.506 38.709 ? ? ? 2 ASP_LEO2H_DHD2 C C C 0 1 N N N 34.993 16.527 37.537 ? ? ? 3 ASP_LEO2H_DHD2 O O O 0 1 N N N 36.106 16.031 37.261 ? ? ? 4 ASP_LEO2H_DHD2 CB CB C 0 1 N N N 35.682 16.954 39.915 ? ? ? 5 ASP_LEO2H_DHD2 CG CG C 0 1 N N N 35.231 15.544 40.306 ? ? ? 6 ASP_LEO2H_DHD2 OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 ? ? ? 7 ASP_LEO2H_DHD2 OD2 OD2 O -1 1 N N N 34.327 14.999 39.631 ? ? ? 8 ASP_LEO2H_DHD2 OXT OXT O 0 1 N Y N 33.935 16.265 36.913 ? ? ? 9 ASP_LEO2H_DHD2 H H H 0 1 N N N 33.431 18.388 39.875 ? ? ? 10 ASP_LEO2H_DHD2 HA HA H 0 1 N N N 35.361 18.474 38.391 ? ? ? 11 ASP_LEO2H_DHD2 HB2 1HB H 0 1 N N N 36.782 16.988 39.735 ? ? ? 12 ASP_LEO2H_DHD2 HB3 2HB H 0 1 N N N 35.620 17.650 40.783 ? ? ? 13 ASP_LEO2H_DHD2 HXT HXT H 0 1 N Y N 33.987 15.656 36.185 ? ? ? 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASP_LEO2H_DHD2 N CA SING N N 1 ASP_LEO2H_DHD2 N H SING N N 2 ASP_LEO2H_DHD2 CA C SING N N 3 ASP_LEO2H_DHD2 CA CB SING N N 4 ASP_LEO2H_DHD2 CA HA SING N N 5 ASP_LEO2H_DHD2 C O DOUB N N 6 ASP_LEO2H_DHD2 C OXT SING N N 7 ASP_LEO2H_DHD2 CB CG SING N N 8 ASP_LEO2H_DHD2 CB HB2 SING N N 9 ASP_LEO2H_DHD2 CB HB3 SING N N 10 ASP_LEO2H_DHD2 CG OD1 DOUB N N 11 ASP_LEO2H_DHD2 CG OD2 SING N N 12 ASP_LEO2H_DHD2 OXT HXT SING N N 13 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASP_LEO2H_DHD2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)[NH-])C(=O)[O-] ASP_LEO2H_DHD2 SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)[NH-])C(=O)[O-] # _pdbx_chem_comp_identifier.comp_id ASP_LEO2H_DHD2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (3S)-3-azanidyl-4-hydroxy-4-oxo-butanoate # data_ASP_LFOH # _chem_comp.id ASP_LFOH _chem_comp.name "L-ASPARTIC ACID FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 133.103 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASP_LFOH N N N 0 1 N N N 33.487 17.736 39.094 ? ? ? 1 ASP_LFOH CA CA C 0 1 N N S 34.909 17.506 38.709 ? ? ? 2 ASP_LFOH C C C 0 1 N N N 34.993 16.527 37.537 ? ? ? 3 ASP_LFOH O O O 0 1 N N N 36.106 16.031 37.261 ? ? ? 4 ASP_LFOH CB CB C 0 1 N N N 35.682 16.954 39.915 ? ? ? 5 ASP_LFOH CG CG C 0 1 N N N 35.231 15.544 40.306 ? ? ? 6 ASP_LFOH OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 ? ? ? 7 ASP_LFOH OD2 OD2 O 0 1 N N N 34.327 14.999 39.631 ? ? ? 8 ASP_LFOH OXT OXT O 0 1 N Y N 33.935 16.265 36.913 ? ? ? 9 ASP_LFOH HA HA H 0 1 N N N 35.361 18.474 38.391 ? ? ? 10 ASP_LFOH HB2 1HB H 0 1 N N N 36.782 16.988 39.735 ? ? ? 11 ASP_LFOH HB3 2HB H 0 1 N N N 35.620 17.650 40.783 ? ? ? 12 ASP_LFOH HD2 HD2 H 0 1 N N N 34.047 14.124 39.873 ? ? ? 13 ASP_LFOH HXT HXT H 0 1 N Y N 33.987 15.656 36.185 ? ? ? 14 ASP_LFOH H1 H1 H 0 1 N N N 33.415 17.787 40.090 ? ? ? 15 ASP_LFOH H2 H2 H 0 1 N N N 33.168 18.594 38.692 ? ? ? 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASP_LFOH N CA SING N N 1 ASP_LFOH CA C SING N N 2 ASP_LFOH CA CB SING N N 3 ASP_LFOH CA HA SING N N 4 ASP_LFOH C O DOUB N N 5 ASP_LFOH C OXT SING N N 6 ASP_LFOH CB CG SING N N 7 ASP_LFOH CB HB2 SING N N 8 ASP_LFOH CB HB3 SING N N 9 ASP_LFOH CG OD1 DOUB N N 10 ASP_LFOH CG OD2 SING N N 11 ASP_LFOH OD2 HD2 SING N N 12 ASP_LFOH OXT HXT SING N N 13 ASP_LFOH H1 N SING N N 14 ASP_LFOH H2 N SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASP_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)N)C(=O)O ASP_LFOH SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)N)C(=O)O # _pdbx_chem_comp_identifier.comp_id ASP_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-aminobutanedioic acid" # data_ASP_LFOH_DHD2 # _chem_comp.id ASP_LFOH_DHD2 _chem_comp.name "L-ASPARTIC ACID-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED OD2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H6 N O4" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 132.095 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASP_LFOH_DHD2 N N N 0 1 N N N 33.487 17.736 39.094 ? ? ? 1 ASP_LFOH_DHD2 CA CA C 0 1 N N S 34.909 17.506 38.709 ? ? ? 2 ASP_LFOH_DHD2 C C C 0 1 N N N 34.993 16.527 37.537 ? ? ? 3 ASP_LFOH_DHD2 O O O 0 1 N N N 36.106 16.031 37.261 ? ? ? 4 ASP_LFOH_DHD2 CB CB C 0 1 N N N 35.682 16.954 39.915 ? ? ? 5 ASP_LFOH_DHD2 CG CG C 0 1 N N N 35.231 15.544 40.306 ? ? ? 6 ASP_LFOH_DHD2 OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 ? ? ? 7 ASP_LFOH_DHD2 OD2 OD2 O -1 1 N N N 34.327 14.999 39.631 ? ? ? 8 ASP_LFOH_DHD2 OXT OXT O 0 1 N Y N 33.935 16.265 36.913 ? ? ? 9 ASP_LFOH_DHD2 HA HA H 0 1 N N N 35.361 18.474 38.391 ? ? ? 10 ASP_LFOH_DHD2 HB2 1HB H 0 1 N N N 36.782 16.988 39.735 ? ? ? 11 ASP_LFOH_DHD2 HB3 2HB H 0 1 N N N 35.620 17.650 40.783 ? ? ? 12 ASP_LFOH_DHD2 HXT HXT H 0 1 N Y N 33.987 15.656 36.185 ? ? ? 13 ASP_LFOH_DHD2 H1 H1 H 0 1 N N N 33.415 17.787 40.090 ? ? ? 14 ASP_LFOH_DHD2 H2 H2 H 0 1 N N N 33.168 18.594 38.692 ? ? ? 15 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASP_LFOH_DHD2 N CA SING N N 1 ASP_LFOH_DHD2 CA C SING N N 2 ASP_LFOH_DHD2 CA CB SING N N 3 ASP_LFOH_DHD2 CA HA SING N N 4 ASP_LFOH_DHD2 C O DOUB N N 5 ASP_LFOH_DHD2 C OXT SING N N 6 ASP_LFOH_DHD2 CB CG SING N N 7 ASP_LFOH_DHD2 CB HB2 SING N N 8 ASP_LFOH_DHD2 CB HB3 SING N N 9 ASP_LFOH_DHD2 CG OD1 DOUB N N 10 ASP_LFOH_DHD2 CG OD2 SING N N 11 ASP_LFOH_DHD2 OXT HXT SING N N 12 ASP_LFOH_DHD2 H1 N SING N N 13 ASP_LFOH_DHD2 H2 N SING N N 14 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASP_LFOH_DHD2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)N)C(=O)[O-] ASP_LFOH_DHD2 SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)N)C(=O)[O-] # _pdbx_chem_comp_identifier.comp_id ASP_LFOH_DHD2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (3S)-3-amino-4-hydroxy-4-oxo-butanoate # data_ASP_LFZW # _chem_comp.id ASP_LFZW _chem_comp.name "L-ASPARTIC ACID FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 133.103 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASP_LFZW N N N 1 1 N N N 33.487 17.736 39.094 ? ? ? 1 ASP_LFZW CA CA C 0 1 N N S 34.909 17.506 38.709 ? ? ? 2 ASP_LFZW C C C 0 1 N N N 34.993 16.527 37.537 ? ? ? 3 ASP_LFZW O O O 0 1 N N N 36.106 16.031 37.261 ? ? ? 4 ASP_LFZW CB CB C 0 1 N N N 35.682 16.954 39.915 ? ? ? 5 ASP_LFZW CG CG C 0 1 N N N 35.231 15.544 40.306 ? ? ? 6 ASP_LFZW OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 ? ? ? 7 ASP_LFZW OD2 OD2 O 0 1 N N N 34.327 14.999 39.631 ? ? ? 8 ASP_LFZW OXT OXT O -1 1 N Y N 33.935 16.265 36.913 ? ? ? 9 ASP_LFZW HA HA H 0 1 N N N 35.361 18.474 38.391 ? ? ? 10 ASP_LFZW HB2 1HB H 0 1 N N N 36.782 16.988 39.735 ? ? ? 11 ASP_LFZW HB3 2HB H 0 1 N N N 35.620 17.650 40.783 ? ? ? 12 ASP_LFZW HD2 HD2 H 0 1 N N N 34.047 14.124 39.873 ? ? ? 13 ASP_LFZW H1 H1 H 0 1 N N N 33.415 17.787 40.090 ? ? ? 14 ASP_LFZW H2 H2 H 0 1 N N N 33.168 18.594 38.692 ? ? ? 15 ASP_LFZW H3 H3 H 0 1 N N N 32.925 16.980 38.758 ? ? ? 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASP_LFZW N CA SING N N 1 ASP_LFZW CA C SING N N 2 ASP_LFZW CA CB SING N N 3 ASP_LFZW CA HA SING N N 4 ASP_LFZW C O DOUB N N 5 ASP_LFZW C OXT SING N N 6 ASP_LFZW CB CG SING N N 7 ASP_LFZW CB HB2 SING N N 8 ASP_LFZW CB HB3 SING N N 9 ASP_LFZW CG OD1 DOUB N N 10 ASP_LFZW CG OD2 SING N N 11 ASP_LFZW OD2 HD2 SING N N 12 ASP_LFZW H1 N SING N N 13 ASP_LFZW H2 N SING N N 14 ASP_LFZW H3 N SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASP_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH3+])C(=O)O ASP_LFZW SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH3+])C(=O)O # _pdbx_chem_comp_identifier.comp_id ASP_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-4-hydroxy-4-oxo-butanoate # data_ASP_LFZW_DHD2 # _chem_comp.id ASP_LFZW_DHD2 _chem_comp.name "L-ASPARTIC ACID-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED OD2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H6 N O4" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 132.095 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASP_LFZW_DHD2 N N N 1 1 N N N 33.487 17.736 39.094 ? ? ? 1 ASP_LFZW_DHD2 CA CA C 0 1 N N S 34.909 17.506 38.709 ? ? ? 2 ASP_LFZW_DHD2 C C C 0 1 N N N 34.993 16.527 37.537 ? ? ? 3 ASP_LFZW_DHD2 O O O 0 1 N N N 36.106 16.031 37.261 ? ? ? 4 ASP_LFZW_DHD2 CB CB C 0 1 N N N 35.682 16.954 39.915 ? ? ? 5 ASP_LFZW_DHD2 CG CG C 0 1 N N N 35.231 15.544 40.306 ? ? ? 6 ASP_LFZW_DHD2 OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 ? ? ? 7 ASP_LFZW_DHD2 OD2 OD2 O -1 1 N N N 34.327 14.999 39.631 ? ? ? 8 ASP_LFZW_DHD2 OXT OXT O -1 1 N Y N 33.935 16.265 36.913 ? ? ? 9 ASP_LFZW_DHD2 HA HA H 0 1 N N N 35.361 18.474 38.391 ? ? ? 10 ASP_LFZW_DHD2 HB2 1HB H 0 1 N N N 36.782 16.988 39.735 ? ? ? 11 ASP_LFZW_DHD2 HB3 2HB H 0 1 N N N 35.620 17.650 40.783 ? ? ? 12 ASP_LFZW_DHD2 H1 H1 H 0 1 N N N 33.415 17.787 40.090 ? ? ? 13 ASP_LFZW_DHD2 H2 H2 H 0 1 N N N 33.168 18.594 38.692 ? ? ? 14 ASP_LFZW_DHD2 H3 H3 H 0 1 N N N 32.925 16.980 38.758 ? ? ? 15 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASP_LFZW_DHD2 N CA SING N N 1 ASP_LFZW_DHD2 CA C SING N N 2 ASP_LFZW_DHD2 CA CB SING N N 3 ASP_LFZW_DHD2 CA HA SING N N 4 ASP_LFZW_DHD2 C O DOUB N N 5 ASP_LFZW_DHD2 C OXT SING N N 6 ASP_LFZW_DHD2 CB CG SING N N 7 ASP_LFZW_DHD2 CB HB2 SING N N 8 ASP_LFZW_DHD2 CB HB3 SING N N 9 ASP_LFZW_DHD2 CG OD1 DOUB N N 10 ASP_LFZW_DHD2 CG OD2 SING N N 11 ASP_LFZW_DHD2 H1 N SING N N 12 ASP_LFZW_DHD2 H2 N SING N N 13 ASP_LFZW_DHD2 H3 N SING N N 14 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASP_LFZW_DHD2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH3+])C(=O)[O-] ASP_LFZW_DHD2 SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH3+])C(=O)[O-] # _pdbx_chem_comp_identifier.comp_id ASP_LFZW_DHD2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumylbutanedioate # data_ASP_LL # _chem_comp.id ASP_LL _chem_comp.name "L-ASPARTIC ACID - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H5 N O3" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 115.087 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASP_LL N N N -1 1 N N N 33.487 17.736 39.094 ? ? ? 1 ASP_LL CA CA C 0 1 N N S 34.909 17.506 38.709 ? ? ? 2 ASP_LL C C C -1 1 N N N 34.993 16.527 37.537 ? ? ? 3 ASP_LL O O O 0 1 N N N 36.106 16.031 37.261 ? ? ? 4 ASP_LL CB CB C 0 1 N N N 35.682 16.954 39.915 ? ? ? 5 ASP_LL CG CG C 0 1 N N N 35.231 15.544 40.306 ? ? ? 6 ASP_LL OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 ? ? ? 7 ASP_LL OD2 OD2 O 0 1 N N N 34.327 14.999 39.631 ? ? ? 8 ASP_LL H H H 0 1 N N N 33.431 18.388 39.875 ? ? ? 9 ASP_LL HA HA H 0 1 N N N 35.361 18.474 38.391 ? ? ? 10 ASP_LL HB2 1HB H 0 1 N N N 36.782 16.988 39.735 ? ? ? 11 ASP_LL HB3 2HB H 0 1 N N N 35.620 17.650 40.783 ? ? ? 12 ASP_LL HD2 HD2 H 0 1 N N N 34.047 14.124 39.873 ? ? ? 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASP_LL N CA SING N N 1 ASP_LL N H SING N N 2 ASP_LL CA C SING N N 3 ASP_LL CA CB SING N N 4 ASP_LL CA HA SING N N 5 ASP_LL C O DOUB N N 6 ASP_LL CB CG SING N N 7 ASP_LL CB HB2 SING N N 8 ASP_LL CB HB3 SING N N 9 ASP_LL CG OD1 DOUB N N 10 ASP_LL CG OD2 SING N N 11 ASP_LL OD2 HD2 SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASP_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH-])C(=O)O ASP_LL SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH-])C(=O)O # _pdbx_chem_comp_identifier.comp_id ASP_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-carboxy-3-oxo-propan-2-yl]azanide # data_ASP_LL_DHD2 # _chem_comp.id ASP_LL_DHD2 _chem_comp.name "L-ASPARTIC ACID-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OD2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H4 N O3" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 114.079 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASP_LL_DHD2 N N N -1 1 N N N 33.487 17.736 39.094 ? ? ? 1 ASP_LL_DHD2 CA CA C 0 1 N N S 34.909 17.506 38.709 ? ? ? 2 ASP_LL_DHD2 C C C -1 1 N N N 34.993 16.527 37.537 ? ? ? 3 ASP_LL_DHD2 O O O 0 1 N N N 36.106 16.031 37.261 ? ? ? 4 ASP_LL_DHD2 CB CB C 0 1 N N N 35.682 16.954 39.915 ? ? ? 5 ASP_LL_DHD2 CG CG C 0 1 N N N 35.231 15.544 40.306 ? ? ? 6 ASP_LL_DHD2 OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 ? ? ? 7 ASP_LL_DHD2 OD2 OD2 O -1 1 N N N 34.327 14.999 39.631 ? ? ? 8 ASP_LL_DHD2 H H H 0 1 N N N 33.431 18.388 39.875 ? ? ? 9 ASP_LL_DHD2 HA HA H 0 1 N N N 35.361 18.474 38.391 ? ? ? 10 ASP_LL_DHD2 HB2 1HB H 0 1 N N N 36.782 16.988 39.735 ? ? ? 11 ASP_LL_DHD2 HB3 2HB H 0 1 N N N 35.620 17.650 40.783 ? ? ? 12 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASP_LL_DHD2 N CA SING N N 1 ASP_LL_DHD2 N H SING N N 2 ASP_LL_DHD2 CA C SING N N 3 ASP_LL_DHD2 CA CB SING N N 4 ASP_LL_DHD2 CA HA SING N N 5 ASP_LL_DHD2 C O DOUB N N 6 ASP_LL_DHD2 CB CG SING N N 7 ASP_LL_DHD2 CB HB2 SING N N 8 ASP_LL_DHD2 CB HB3 SING N N 9 ASP_LL_DHD2 CG OD1 DOUB N N 10 ASP_LL_DHD2 CG OD2 SING N N 11 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASP_LL_DHD2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH-])C(=O)[O-] ASP_LL_DHD2 SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH-])C(=O)[O-] # _pdbx_chem_comp_identifier.comp_id ASP_LL_DHD2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (3S)-3-azanidyl-4-oxo-butanoate # data_ASP_LSN3 # _chem_comp.id ASP_LSN3 _chem_comp.name "L-ASPARTIC ACID N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H7 N O3" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 117.103 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASP_LSN3 N N N 1 1 N N N 33.487 17.736 39.094 ? ? ? 1 ASP_LSN3 CA CA C 0 1 N N S 34.909 17.506 38.709 ? ? ? 2 ASP_LSN3 C C C -1 1 N N N 34.993 16.527 37.537 ? ? ? 3 ASP_LSN3 O O O 0 1 N N N 36.106 16.031 37.261 ? ? ? 4 ASP_LSN3 CB CB C 0 1 N N N 35.682 16.954 39.915 ? ? ? 5 ASP_LSN3 CG CG C 0 1 N N N 35.231 15.544 40.306 ? ? ? 6 ASP_LSN3 OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 ? ? ? 7 ASP_LSN3 OD2 OD2 O 0 1 N N N 34.327 14.999 39.631 ? ? ? 8 ASP_LSN3 HA HA H 0 1 N N N 35.361 18.474 38.391 ? ? ? 9 ASP_LSN3 HB2 1HB H 0 1 N N N 36.782 16.988 39.735 ? ? ? 10 ASP_LSN3 HB3 2HB H 0 1 N N N 35.620 17.650 40.783 ? ? ? 11 ASP_LSN3 HD2 HD2 H 0 1 N N N 34.047 14.124 39.873 ? ? ? 12 ASP_LSN3 H1 H1 H 0 1 N N N 33.415 17.787 40.090 ? ? ? 13 ASP_LSN3 H2 H2 H 0 1 N N N 33.168 18.594 38.692 ? ? ? 14 ASP_LSN3 H3 H3 H 0 1 N N N 32.925 16.980 38.758 ? ? ? 15 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASP_LSN3 N CA SING N N 1 ASP_LSN3 CA C SING N N 2 ASP_LSN3 CA CB SING N N 3 ASP_LSN3 CA HA SING N N 4 ASP_LSN3 C O DOUB N N 5 ASP_LSN3 CB CG SING N N 6 ASP_LSN3 CB HB2 SING N N 7 ASP_LSN3 CB HB3 SING N N 8 ASP_LSN3 CG OD1 DOUB N N 9 ASP_LSN3 CG OD2 SING N N 10 ASP_LSN3 OD2 HD2 SING N N 11 ASP_LSN3 H1 N SING N N 12 ASP_LSN3 H2 N SING N N 13 ASP_LSN3 H3 N SING N N 14 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASP_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH3+])C(=O)O ASP_LSN3 SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH3+])C(=O)O # _pdbx_chem_comp_identifier.comp_id ASP_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-carboxy-3-oxo-propan-2-yl]azanium # data_ASP_LSN3_DHD2 # _chem_comp.id ASP_LSN3_DHD2 _chem_comp.name "L-ASPARTIC ACID-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OD2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H6 N O3" _chem_comp.mon_nstd_parent_comp_id ASP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 116.095 _chem_comp.one_letter_code D _chem_comp.three_letter_code ASP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ASP_LSN3_DHD2 N N N 1 1 N N N 33.487 17.736 39.094 ? ? ? 1 ASP_LSN3_DHD2 CA CA C 0 1 N N S 34.909 17.506 38.709 ? ? ? 2 ASP_LSN3_DHD2 C C C -1 1 N N N 34.993 16.527 37.537 ? ? ? 3 ASP_LSN3_DHD2 O O O 0 1 N N N 36.106 16.031 37.261 ? ? ? 4 ASP_LSN3_DHD2 CB CB C 0 1 N N N 35.682 16.954 39.915 ? ? ? 5 ASP_LSN3_DHD2 CG CG C 0 1 N N N 35.231 15.544 40.306 ? ? ? 6 ASP_LSN3_DHD2 OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 ? ? ? 7 ASP_LSN3_DHD2 OD2 OD2 O -1 1 N N N 34.327 14.999 39.631 ? ? ? 8 ASP_LSN3_DHD2 HA HA H 0 1 N N N 35.361 18.474 38.391 ? ? ? 9 ASP_LSN3_DHD2 HB2 1HB H 0 1 N N N 36.782 16.988 39.735 ? ? ? 10 ASP_LSN3_DHD2 HB3 2HB H 0 1 N N N 35.620 17.650 40.783 ? ? ? 11 ASP_LSN3_DHD2 H1 H1 H 0 1 N N N 33.415 17.787 40.090 ? ? ? 12 ASP_LSN3_DHD2 H2 H2 H 0 1 N N N 33.168 18.594 38.692 ? ? ? 13 ASP_LSN3_DHD2 H3 H3 H 0 1 N N N 32.925 16.980 38.758 ? ? ? 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ASP_LSN3_DHD2 N CA SING N N 1 ASP_LSN3_DHD2 CA C SING N N 2 ASP_LSN3_DHD2 CA CB SING N N 3 ASP_LSN3_DHD2 CA HA SING N N 4 ASP_LSN3_DHD2 C O DOUB N N 5 ASP_LSN3_DHD2 CB CG SING N N 6 ASP_LSN3_DHD2 CB HB2 SING N N 7 ASP_LSN3_DHD2 CB HB3 SING N N 8 ASP_LSN3_DHD2 CG OD1 DOUB N N 9 ASP_LSN3_DHD2 CG OD2 SING N N 10 ASP_LSN3_DHD2 H1 N SING N N 11 ASP_LSN3_DHD2 H2 N SING N N 12 ASP_LSN3_DHD2 H3 N SING N N 13 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ASP_LSN3_DHD2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH3+])C(=O)[O-] ASP_LSN3_DHD2 SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH3+])C(=O)[O-] # _pdbx_chem_comp_identifier.comp_id ASP_LSN3_DHD2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (3S)-3-azaniumyl-4-oxo-butanoate # data_CYS # _chem_comp.id CYS _chem_comp.name CYSTEINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 121.158 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal CYS N N N 0 1 N N N 22.585 13.716 37.715 1.585 0.483 -0.081 1 CYS CA CA C 0 1 N N R 22.372 13.468 39.168 0.141 0.450 0.186 2 CYS C C C 0 1 N N N 21.806 14.686 39.893 -0.095 0.006 1.606 3 CYS O O O 0 1 N N N 22.614 15.553 40.277 0.685 -0.742 2.143 4 CYS CB CB C 0 1 N N N 23.683 13.019 39.828 -0.533 -0.530 -0.774 5 CYS SG SG S 0 1 N N N 25.202 13.440 38.921 -0.247 0.004 -2.484 6 CYS OXT OXT O 0 1 N Y N 20.565 14.747 40.076 -1.174 0.443 2.275 7 CYS H H H 0 1 N N N 22.963 12.902 37.230 1.928 -0.454 0.063 8 CYS HN2 HN2 H 0 1 N Y N 23.171 14.537 37.565 1.693 0.682 -1.065 9 CYS HA HA H 0 1 N N N 21.614 12.654 39.253 -0.277 1.446 0.042 10 CYS HB2 1HB H 0 1 N N N 23.739 13.412 40.869 -0.114 -1.526 -0.630 11 CYS HB3 2HB H 0 1 N N N 23.651 11.923 40.031 -1.604 -0.554 -0.575 12 CYS HG HG H 0 1 N N N 26.013 13.162 39.329 -0.904 -0.965 -3.145 13 CYS HXT HXT H 0 1 N Y N 20.212 15.505 40.527 -1.326 0.158 3.186 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CYS N CA SING N N 1 CYS N H SING N N 2 CYS N HN2 SING N N 3 CYS CA C SING N N 4 CYS CA CB SING N N 5 CYS CA HA SING N N 6 CYS C O DOUB N N 7 CYS C OXT SING N N 8 CYS CB SG SING N N 9 CYS CB HB2 SING N N 10 CYS CB HB3 SING N N 11 CYS SG HG SING N N 12 CYS OXT HXT SING N N 13 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CYS SMILES CACTVS 2.87 N[C@@H](CS)C(O)=O CYS SMILES_CANONICAL CACTVS 2.87 NC(CS)C(O)=O CYS INCHI InChi 1 InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 CYS SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)N)S CYS SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)N)S # _pdbx_chem_comp_identifier.comp_id CYS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-sulfanyl-propanoic acid" # data_CYS_LEO2 # _chem_comp.id CYS_LEO2 _chem_comp.name "L-CYSTEINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H5 N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 119.142 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal CYS_LEO2 N N N -1 1 N N N 22.585 13.716 37.715 ? ? ? 1 CYS_LEO2 CA CA C 0 1 N N R 22.372 13.468 39.168 ? ? ? 2 CYS_LEO2 C C C 0 1 N N N 21.806 14.686 39.893 ? ? ? 3 CYS_LEO2 O O O 0 1 N N N 22.614 15.553 40.277 ? ? ? 4 CYS_LEO2 CB CB C 0 1 N N N 23.683 13.019 39.828 ? ? ? 5 CYS_LEO2 SG SG S 0 1 N N N 25.202 13.440 38.921 ? ? ? 6 CYS_LEO2 OXT OXT O -1 1 N Y N 20.565 14.747 40.076 ? ? ? 7 CYS_LEO2 H H H 0 1 N N N 22.963 12.902 37.230 ? ? ? 8 CYS_LEO2 HA HA H 0 1 N N N 21.614 12.654 39.253 ? ? ? 9 CYS_LEO2 HB2 1HB H 0 1 N N N 23.739 13.412 40.869 ? ? ? 10 CYS_LEO2 HB3 2HB H 0 1 N N N 23.651 11.923 40.031 ? ? ? 11 CYS_LEO2 HG HG H 0 1 N N N 26.013 13.162 39.329 ? ? ? 12 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CYS_LEO2 N CA SING N N 1 CYS_LEO2 N H SING N N 2 CYS_LEO2 CA C SING N N 3 CYS_LEO2 CA CB SING N N 4 CYS_LEO2 CA HA SING N N 5 CYS_LEO2 C O DOUB N N 6 CYS_LEO2 C OXT SING N N 7 CYS_LEO2 CB SG SING N N 8 CYS_LEO2 CB HB2 SING N N 9 CYS_LEO2 CB HB3 SING N N 10 CYS_LEO2 SG HG SING N N 11 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CYS_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH-])S CYS_LEO2 SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH-])S # _pdbx_chem_comp_identifier.comp_id CYS_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-sulfanyl-propanoate # data_CYS_LEO2_DHG # _chem_comp.id CYS_LEO2_DHG _chem_comp.name "L-CYSTEINE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED SG" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H4 N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 118.134 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal CYS_LEO2_DHG N N N -1 1 N N N 22.585 13.716 37.715 ? ? ? 1 CYS_LEO2_DHG CA CA C 0 1 N N R 22.372 13.468 39.168 ? ? ? 2 CYS_LEO2_DHG C C C 0 1 N N N 21.806 14.686 39.893 ? ? ? 3 CYS_LEO2_DHG O O O 0 1 N N N 22.614 15.553 40.277 ? ? ? 4 CYS_LEO2_DHG CB CB C 0 1 N N N 23.683 13.019 39.828 ? ? ? 5 CYS_LEO2_DHG SG SG S -1 1 N N N 25.202 13.440 38.921 ? ? ? 6 CYS_LEO2_DHG OXT OXT O -1 1 N Y N 20.565 14.747 40.076 ? ? ? 7 CYS_LEO2_DHG H H H 0 1 N N N 22.963 12.902 37.230 ? ? ? 8 CYS_LEO2_DHG HA HA H 0 1 N N N 21.614 12.654 39.253 ? ? ? 9 CYS_LEO2_DHG HB2 1HB H 0 1 N N N 23.739 13.412 40.869 ? ? ? 10 CYS_LEO2_DHG HB3 2HB H 0 1 N N N 23.651 11.923 40.031 ? ? ? 11 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CYS_LEO2_DHG N CA SING N N 1 CYS_LEO2_DHG N H SING N N 2 CYS_LEO2_DHG CA C SING N N 3 CYS_LEO2_DHG CA CB SING N N 4 CYS_LEO2_DHG CA HA SING N N 5 CYS_LEO2_DHG C O DOUB N N 6 CYS_LEO2_DHG C OXT SING N N 7 CYS_LEO2_DHG CB SG SING N N 8 CYS_LEO2_DHG CB HB2 SING N N 9 CYS_LEO2_DHG CB HB3 SING N N 10 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CYS_LEO2_DHG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH-])[S-] CYS_LEO2_DHG SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH-])[S-] # _pdbx_chem_comp_identifier.comp_id CYS_LEO2_DHG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-sulfido-propanoate # data_CYS_LEO2H # _chem_comp.id CYS_LEO2H _chem_comp.name "L-CYSTEINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H6 N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 120.150 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal CYS_LEO2H N N N -1 1 N N N 22.585 13.716 37.715 ? ? ? 1 CYS_LEO2H CA CA C 0 1 N N R 22.372 13.468 39.168 ? ? ? 2 CYS_LEO2H C C C 0 1 N N N 21.806 14.686 39.893 ? ? ? 3 CYS_LEO2H O O O 0 1 N N N 22.614 15.553 40.277 ? ? ? 4 CYS_LEO2H CB CB C 0 1 N N N 23.683 13.019 39.828 ? ? ? 5 CYS_LEO2H SG SG S 0 1 N N N 25.202 13.440 38.921 ? ? ? 6 CYS_LEO2H OXT OXT O 0 1 N Y N 20.565 14.747 40.076 ? ? ? 7 CYS_LEO2H H H H 0 1 N N N 22.963 12.902 37.230 ? ? ? 8 CYS_LEO2H HA HA H 0 1 N N N 21.614 12.654 39.253 ? ? ? 9 CYS_LEO2H HB2 1HB H 0 1 N N N 23.739 13.412 40.869 ? ? ? 10 CYS_LEO2H HB3 2HB H 0 1 N N N 23.651 11.923 40.031 ? ? ? 11 CYS_LEO2H HG HG H 0 1 N N N 26.013 13.162 39.329 ? ? ? 12 CYS_LEO2H HXT HXT H 0 1 N Y N 20.212 15.505 40.527 ? ? ? 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CYS_LEO2H N CA SING N N 1 CYS_LEO2H N H SING N N 2 CYS_LEO2H CA C SING N N 3 CYS_LEO2H CA CB SING N N 4 CYS_LEO2H CA HA SING N N 5 CYS_LEO2H C O DOUB N N 6 CYS_LEO2H C OXT SING N N 7 CYS_LEO2H CB SG SING N N 8 CYS_LEO2H CB HB2 SING N N 9 CYS_LEO2H CB HB3 SING N N 10 CYS_LEO2H SG HG SING N N 11 CYS_LEO2H OXT HXT SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CYS_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)[NH-])S CYS_LEO2H SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)[NH-])S # _pdbx_chem_comp_identifier.comp_id CYS_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxy-2-sulfanyl-ethyl]azanide # data_CYS_LEO2H_DHG # _chem_comp.id CYS_LEO2H_DHG _chem_comp.name "L-CYSTEINE-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED SG" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H5 N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 119.142 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal CYS_LEO2H_DHG N N N -1 1 N N N 22.585 13.716 37.715 ? ? ? 1 CYS_LEO2H_DHG CA CA C 0 1 N N R 22.372 13.468 39.168 ? ? ? 2 CYS_LEO2H_DHG C C C 0 1 N N N 21.806 14.686 39.893 ? ? ? 3 CYS_LEO2H_DHG O O O 0 1 N N N 22.614 15.553 40.277 ? ? ? 4 CYS_LEO2H_DHG CB CB C 0 1 N N N 23.683 13.019 39.828 ? ? ? 5 CYS_LEO2H_DHG SG SG S -1 1 N N N 25.202 13.440 38.921 ? ? ? 6 CYS_LEO2H_DHG OXT OXT O 0 1 N Y N 20.565 14.747 40.076 ? ? ? 7 CYS_LEO2H_DHG H H H 0 1 N N N 22.963 12.902 37.230 ? ? ? 8 CYS_LEO2H_DHG HA HA H 0 1 N N N 21.614 12.654 39.253 ? ? ? 9 CYS_LEO2H_DHG HB2 1HB H 0 1 N N N 23.739 13.412 40.869 ? ? ? 10 CYS_LEO2H_DHG HB3 2HB H 0 1 N N N 23.651 11.923 40.031 ? ? ? 11 CYS_LEO2H_DHG HXT HXT H 0 1 N Y N 20.212 15.505 40.527 ? ? ? 12 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CYS_LEO2H_DHG N CA SING N N 1 CYS_LEO2H_DHG N H SING N N 2 CYS_LEO2H_DHG CA C SING N N 3 CYS_LEO2H_DHG CA CB SING N N 4 CYS_LEO2H_DHG CA HA SING N N 5 CYS_LEO2H_DHG C O DOUB N N 6 CYS_LEO2H_DHG C OXT SING N N 7 CYS_LEO2H_DHG CB SG SING N N 8 CYS_LEO2H_DHG CB HB2 SING N N 9 CYS_LEO2H_DHG CB HB3 SING N N 10 CYS_LEO2H_DHG OXT HXT SING N N 11 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CYS_LEO2H_DHG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)[NH-])[S-] CYS_LEO2H_DHG SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)[NH-])[S-] # _pdbx_chem_comp_identifier.comp_id CYS_LEO2H_DHG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-2-carboxy-ethanethiolate # data_CYS_LFOH # _chem_comp.id CYS_LFOH _chem_comp.name "L-CYSTEINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 121.158 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal CYS_LFOH N N N 0 1 N N N 22.585 13.716 37.715 ? ? ? 1 CYS_LFOH CA CA C 0 1 N N R 22.372 13.468 39.168 ? ? ? 2 CYS_LFOH C C C 0 1 N N N 21.806 14.686 39.893 ? ? ? 3 CYS_LFOH O O O 0 1 N N N 22.614 15.553 40.277 ? ? ? 4 CYS_LFOH CB CB C 0 1 N N N 23.683 13.019 39.828 ? ? ? 5 CYS_LFOH SG SG S 0 1 N N N 25.202 13.440 38.921 ? ? ? 6 CYS_LFOH OXT OXT O 0 1 N Y N 20.565 14.747 40.076 ? ? ? 7 CYS_LFOH HA HA H 0 1 N N N 21.614 12.654 39.253 ? ? ? 8 CYS_LFOH HB2 1HB H 0 1 N N N 23.739 13.412 40.869 ? ? ? 9 CYS_LFOH HB3 2HB H 0 1 N N N 23.651 11.923 40.031 ? ? ? 10 CYS_LFOH HG HG H 0 1 N N N 26.013 13.162 39.329 ? ? ? 11 CYS_LFOH HXT HXT H 0 1 N Y N 20.212 15.505 40.527 ? ? ? 12 CYS_LFOH H1 H1 H 0 1 N N N 22.633 14.701 37.548 ? ? ? 13 CYS_LFOH H2 H2 H 0 1 N N N 23.441 13.287 37.426 ? ? ? 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CYS_LFOH N CA SING N N 1 CYS_LFOH CA C SING N N 2 CYS_LFOH CA CB SING N N 3 CYS_LFOH CA HA SING N N 4 CYS_LFOH C O DOUB N N 5 CYS_LFOH C OXT SING N N 6 CYS_LFOH CB SG SING N N 7 CYS_LFOH CB HB2 SING N N 8 CYS_LFOH CB HB3 SING N N 9 CYS_LFOH SG HG SING N N 10 CYS_LFOH OXT HXT SING N N 11 CYS_LFOH H1 N SING N N 12 CYS_LFOH H2 N SING N N 13 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CYS_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)N)S CYS_LFOH SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)N)S # _pdbx_chem_comp_identifier.comp_id CYS_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-sulfanyl-propanoic acid" # data_CYS_LFOH_DHG # _chem_comp.id CYS_LFOH_DHG _chem_comp.name "L-CYSTEINE-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED SG" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H6 N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 120.150 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal CYS_LFOH_DHG N N N 0 1 N N N 22.585 13.716 37.715 ? ? ? 1 CYS_LFOH_DHG CA CA C 0 1 N N R 22.372 13.468 39.168 ? ? ? 2 CYS_LFOH_DHG C C C 0 1 N N N 21.806 14.686 39.893 ? ? ? 3 CYS_LFOH_DHG O O O 0 1 N N N 22.614 15.553 40.277 ? ? ? 4 CYS_LFOH_DHG CB CB C 0 1 N N N 23.683 13.019 39.828 ? ? ? 5 CYS_LFOH_DHG SG SG S -1 1 N N N 25.202 13.440 38.921 ? ? ? 6 CYS_LFOH_DHG OXT OXT O 0 1 N Y N 20.565 14.747 40.076 ? ? ? 7 CYS_LFOH_DHG HA HA H 0 1 N N N 21.614 12.654 39.253 ? ? ? 8 CYS_LFOH_DHG HB2 1HB H 0 1 N N N 23.739 13.412 40.869 ? ? ? 9 CYS_LFOH_DHG HB3 2HB H 0 1 N N N 23.651 11.923 40.031 ? ? ? 10 CYS_LFOH_DHG HXT HXT H 0 1 N Y N 20.212 15.505 40.527 ? ? ? 11 CYS_LFOH_DHG H1 H1 H 0 1 N N N 22.633 14.701 37.548 ? ? ? 12 CYS_LFOH_DHG H2 H2 H 0 1 N N N 23.441 13.287 37.426 ? ? ? 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CYS_LFOH_DHG N CA SING N N 1 CYS_LFOH_DHG CA C SING N N 2 CYS_LFOH_DHG CA CB SING N N 3 CYS_LFOH_DHG CA HA SING N N 4 CYS_LFOH_DHG C O DOUB N N 5 CYS_LFOH_DHG C OXT SING N N 6 CYS_LFOH_DHG CB SG SING N N 7 CYS_LFOH_DHG CB HB2 SING N N 8 CYS_LFOH_DHG CB HB3 SING N N 9 CYS_LFOH_DHG OXT HXT SING N N 10 CYS_LFOH_DHG H1 N SING N N 11 CYS_LFOH_DHG H2 N SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CYS_LFOH_DHG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)N)[S-] CYS_LFOH_DHG SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)N)[S-] # _pdbx_chem_comp_identifier.comp_id CYS_LFOH_DHG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-amino-2-carboxy-ethanethiolate # data_CYS_LFZW # _chem_comp.id CYS_LFZW _chem_comp.name "L-CYSTEINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 121.158 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal CYS_LFZW N N N 1 1 N N N 22.585 13.716 37.715 ? ? ? 1 CYS_LFZW CA CA C 0 1 N N R 22.372 13.468 39.168 ? ? ? 2 CYS_LFZW C C C 0 1 N N N 21.806 14.686 39.893 ? ? ? 3 CYS_LFZW O O O 0 1 N N N 22.614 15.553 40.277 ? ? ? 4 CYS_LFZW CB CB C 0 1 N N N 23.683 13.019 39.828 ? ? ? 5 CYS_LFZW SG SG S 0 1 N N N 25.202 13.440 38.921 ? ? ? 6 CYS_LFZW OXT OXT O -1 1 N Y N 20.565 14.747 40.076 ? ? ? 7 CYS_LFZW HA HA H 0 1 N N N 21.614 12.654 39.253 ? ? ? 8 CYS_LFZW HB2 1HB H 0 1 N N N 23.739 13.412 40.869 ? ? ? 9 CYS_LFZW HB3 2HB H 0 1 N N N 23.651 11.923 40.031 ? ? ? 10 CYS_LFZW HG HG H 0 1 N N N 26.013 13.162 39.329 ? ? ? 11 CYS_LFZW H1 H1 H 0 1 N N N 22.633 14.701 37.548 ? ? ? 12 CYS_LFZW H2 H2 H 0 1 N N N 23.441 13.287 37.426 ? ? ? 13 CYS_LFZW H3 H3 H 0 1 N N N 21.824 13.327 37.196 ? ? ? 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CYS_LFZW N CA SING N N 1 CYS_LFZW CA C SING N N 2 CYS_LFZW CA CB SING N N 3 CYS_LFZW CA HA SING N N 4 CYS_LFZW C O DOUB N N 5 CYS_LFZW C OXT SING N N 6 CYS_LFZW CB SG SING N N 7 CYS_LFZW CB HB2 SING N N 8 CYS_LFZW CB HB3 SING N N 9 CYS_LFZW SG HG SING N N 10 CYS_LFZW H1 N SING N N 11 CYS_LFZW H2 N SING N N 12 CYS_LFZW H3 N SING N N 13 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CYS_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH3+])S CYS_LFZW SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH3+])S # _pdbx_chem_comp_identifier.comp_id CYS_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-sulfanyl-propanoate # data_CYS_LFZW_DHG # _chem_comp.id CYS_LFZW_DHG _chem_comp.name "L-CYSTEINE-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED SG" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H6 N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 120.150 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal CYS_LFZW_DHG N N N 1 1 N N N 22.585 13.716 37.715 ? ? ? 1 CYS_LFZW_DHG CA CA C 0 1 N N R 22.372 13.468 39.168 ? ? ? 2 CYS_LFZW_DHG C C C 0 1 N N N 21.806 14.686 39.893 ? ? ? 3 CYS_LFZW_DHG O O O 0 1 N N N 22.614 15.553 40.277 ? ? ? 4 CYS_LFZW_DHG CB CB C 0 1 N N N 23.683 13.019 39.828 ? ? ? 5 CYS_LFZW_DHG SG SG S -1 1 N N N 25.202 13.440 38.921 ? ? ? 6 CYS_LFZW_DHG OXT OXT O -1 1 N Y N 20.565 14.747 40.076 ? ? ? 7 CYS_LFZW_DHG HA HA H 0 1 N N N 21.614 12.654 39.253 ? ? ? 8 CYS_LFZW_DHG HB2 1HB H 0 1 N N N 23.739 13.412 40.869 ? ? ? 9 CYS_LFZW_DHG HB3 2HB H 0 1 N N N 23.651 11.923 40.031 ? ? ? 10 CYS_LFZW_DHG H1 H1 H 0 1 N N N 22.633 14.701 37.548 ? ? ? 11 CYS_LFZW_DHG H2 H2 H 0 1 N N N 23.441 13.287 37.426 ? ? ? 12 CYS_LFZW_DHG H3 H3 H 0 1 N N N 21.824 13.327 37.196 ? ? ? 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CYS_LFZW_DHG N CA SING N N 1 CYS_LFZW_DHG CA C SING N N 2 CYS_LFZW_DHG CA CB SING N N 3 CYS_LFZW_DHG CA HA SING N N 4 CYS_LFZW_DHG C O DOUB N N 5 CYS_LFZW_DHG C OXT SING N N 6 CYS_LFZW_DHG CB SG SING N N 7 CYS_LFZW_DHG CB HB2 SING N N 8 CYS_LFZW_DHG CB HB3 SING N N 9 CYS_LFZW_DHG H1 N SING N N 10 CYS_LFZW_DHG H2 N SING N N 11 CYS_LFZW_DHG H3 N SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CYS_LFZW_DHG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH3+])[S-] CYS_LFZW_DHG SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH3+])[S-] # _pdbx_chem_comp_identifier.comp_id CYS_LFZW_DHG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-sulfido-propanoate # data_CYS_LL # _chem_comp.id CYS_LL _chem_comp.name "L-CYSTEINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H5 N O S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 103.143 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal CYS_LL N N N -1 1 N N N 22.585 13.716 37.715 ? ? ? 1 CYS_LL CA CA C 0 1 N N R 22.372 13.468 39.168 ? ? ? 2 CYS_LL C C C -1 1 N N N 21.806 14.686 39.893 ? ? ? 3 CYS_LL O O O 0 1 N N N 22.614 15.553 40.277 ? ? ? 4 CYS_LL CB CB C 0 1 N N N 23.683 13.019 39.828 ? ? ? 5 CYS_LL SG SG S 0 1 N N N 25.202 13.440 38.921 ? ? ? 6 CYS_LL H H H 0 1 N N N 22.963 12.902 37.230 ? ? ? 7 CYS_LL HA HA H 0 1 N N N 21.614 12.654 39.253 ? ? ? 8 CYS_LL HB2 1HB H 0 1 N N N 23.739 13.412 40.869 ? ? ? 9 CYS_LL HB3 2HB H 0 1 N N N 23.651 11.923 40.031 ? ? ? 10 CYS_LL HG HG H 0 1 N N N 26.013 13.162 39.329 ? ? ? 11 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CYS_LL N CA SING N N 1 CYS_LL N H SING N N 2 CYS_LL CA C SING N N 3 CYS_LL CA CB SING N N 4 CYS_LL CA HA SING N N 5 CYS_LL C O DOUB N N 6 CYS_LL CB SG SING N N 7 CYS_LL CB HB2 SING N N 8 CYS_LL CB HB3 SING N N 9 CYS_LL SG HG SING N N 10 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CYS_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH-])S CYS_LL SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH-])S # _pdbx_chem_comp_identifier.comp_id CYS_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-oxo-3-sulfanyl-propan-2-yl]azanide # data_CYS_LL_DHG # _chem_comp.id CYS_LL_DHG _chem_comp.name "L-CYSTEINE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED SG" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H4 N O S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 102.135 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal CYS_LL_DHG N N N -1 1 N N N 22.585 13.716 37.715 ? ? ? 1 CYS_LL_DHG CA CA C 0 1 N N R 22.372 13.468 39.168 ? ? ? 2 CYS_LL_DHG C C C -1 1 N N N 21.806 14.686 39.893 ? ? ? 3 CYS_LL_DHG O O O 0 1 N N N 22.614 15.553 40.277 ? ? ? 4 CYS_LL_DHG CB CB C 0 1 N N N 23.683 13.019 39.828 ? ? ? 5 CYS_LL_DHG SG SG S -1 1 N N N 25.202 13.440 38.921 ? ? ? 6 CYS_LL_DHG H H H 0 1 N N N 22.963 12.902 37.230 ? ? ? 7 CYS_LL_DHG HA HA H 0 1 N N N 21.614 12.654 39.253 ? ? ? 8 CYS_LL_DHG HB2 1HB H 0 1 N N N 23.739 13.412 40.869 ? ? ? 9 CYS_LL_DHG HB3 2HB H 0 1 N N N 23.651 11.923 40.031 ? ? ? 10 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CYS_LL_DHG N CA SING N N 1 CYS_LL_DHG N H SING N N 2 CYS_LL_DHG CA C SING N N 3 CYS_LL_DHG CA CB SING N N 4 CYS_LL_DHG CA HA SING N N 5 CYS_LL_DHG C O DOUB N N 6 CYS_LL_DHG CB SG SING N N 7 CYS_LL_DHG CB HB2 SING N N 8 CYS_LL_DHG CB HB3 SING N N 9 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CYS_LL_DHG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH-])[S-] CYS_LL_DHG SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH-])[S-] # _pdbx_chem_comp_identifier.comp_id CYS_LL_DHG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-oxo-propane-1-thiolate # data_CYS_LSN3 # _chem_comp.id CYS_LSN3 _chem_comp.name "L-CYSTEINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 105.159 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal CYS_LSN3 N N N 1 1 N N N 22.585 13.716 37.715 ? ? ? 1 CYS_LSN3 CA CA C 0 1 N N R 22.372 13.468 39.168 ? ? ? 2 CYS_LSN3 C C C -1 1 N N N 21.806 14.686 39.893 ? ? ? 3 CYS_LSN3 O O O 0 1 N N N 22.614 15.553 40.277 ? ? ? 4 CYS_LSN3 CB CB C 0 1 N N N 23.683 13.019 39.828 ? ? ? 5 CYS_LSN3 SG SG S 0 1 N N N 25.202 13.440 38.921 ? ? ? 6 CYS_LSN3 HA HA H 0 1 N N N 21.614 12.654 39.253 ? ? ? 7 CYS_LSN3 HB2 1HB H 0 1 N N N 23.739 13.412 40.869 ? ? ? 8 CYS_LSN3 HB3 2HB H 0 1 N N N 23.651 11.923 40.031 ? ? ? 9 CYS_LSN3 HG HG H 0 1 N N N 26.013 13.162 39.329 ? ? ? 10 CYS_LSN3 H1 H1 H 0 1 N N N 22.633 14.701 37.548 ? ? ? 11 CYS_LSN3 H2 H2 H 0 1 N N N 23.441 13.287 37.426 ? ? ? 12 CYS_LSN3 H3 H3 H 0 1 N N N 21.824 13.327 37.196 ? ? ? 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CYS_LSN3 N CA SING N N 1 CYS_LSN3 CA C SING N N 2 CYS_LSN3 CA CB SING N N 3 CYS_LSN3 CA HA SING N N 4 CYS_LSN3 C O DOUB N N 5 CYS_LSN3 CB SG SING N N 6 CYS_LSN3 CB HB2 SING N N 7 CYS_LSN3 CB HB3 SING N N 8 CYS_LSN3 SG HG SING N N 9 CYS_LSN3 H1 N SING N N 10 CYS_LSN3 H2 N SING N N 11 CYS_LSN3 H3 N SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CYS_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH3+])S CYS_LSN3 SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH3+])S # _pdbx_chem_comp_identifier.comp_id CYS_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-oxo-3-sulfanyl-propan-2-yl]azanium # data_CYS_LSN3_DHG # _chem_comp.id CYS_LSN3_DHG _chem_comp.name "L-CYSTEINE-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED SG" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H6 N O S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 104.151 _chem_comp.one_letter_code C _chem_comp.three_letter_code CYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal CYS_LSN3_DHG N N N 1 1 N N N 22.585 13.716 37.715 ? ? ? 1 CYS_LSN3_DHG CA CA C 0 1 N N R 22.372 13.468 39.168 ? ? ? 2 CYS_LSN3_DHG C C C -1 1 N N N 21.806 14.686 39.893 ? ? ? 3 CYS_LSN3_DHG O O O 0 1 N N N 22.614 15.553 40.277 ? ? ? 4 CYS_LSN3_DHG CB CB C 0 1 N N N 23.683 13.019 39.828 ? ? ? 5 CYS_LSN3_DHG SG SG S -1 1 N N N 25.202 13.440 38.921 ? ? ? 6 CYS_LSN3_DHG HA HA H 0 1 N N N 21.614 12.654 39.253 ? ? ? 7 CYS_LSN3_DHG HB2 1HB H 0 1 N N N 23.739 13.412 40.869 ? ? ? 8 CYS_LSN3_DHG HB3 2HB H 0 1 N N N 23.651 11.923 40.031 ? ? ? 9 CYS_LSN3_DHG H1 H1 H 0 1 N N N 22.633 14.701 37.548 ? ? ? 10 CYS_LSN3_DHG H2 H2 H 0 1 N N N 23.441 13.287 37.426 ? ? ? 11 CYS_LSN3_DHG H3 H3 H 0 1 N N N 21.824 13.327 37.196 ? ? ? 12 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal CYS_LSN3_DHG N CA SING N N 1 CYS_LSN3_DHG CA C SING N N 2 CYS_LSN3_DHG CA CB SING N N 3 CYS_LSN3_DHG CA HA SING N N 4 CYS_LSN3_DHG C O DOUB N N 5 CYS_LSN3_DHG CB SG SING N N 6 CYS_LSN3_DHG CB HB2 SING N N 7 CYS_LSN3_DHG CB HB3 SING N N 8 CYS_LSN3_DHG H1 N SING N N 9 CYS_LSN3_DHG H2 N SING N N 10 CYS_LSN3_DHG H3 N SING N N 11 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor CYS_LSN3_DHG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH3+])[S-] CYS_LSN3_DHG SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH3+])[S-] # _pdbx_chem_comp_identifier.comp_id CYS_LSN3_DHG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-oxo-propane-1-thiolate # data_GLN # _chem_comp.id GLN _chem_comp.name GLUTAMINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 146.144 _chem_comp.one_letter_code Q _chem_comp.three_letter_code GLN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLN N N N 0 1 N N N -12.869 34.883 120.983 1.858 -0.148 1.125 1 GLN CA CA C 0 1 N N S -12.048 35.305 119.985 0.517 0.451 1.112 2 GLN C C C 0 1 N N N -10.724 35.797 120.549 -0.236 0.022 2.344 3 GLN O O O 0 1 N N N -9.691 35.852 119.806 -0.005 -1.049 2.851 4 GLN CB CB C 0 1 N N N -12.660 36.476 119.161 -0.236 -0.013 -0.135 5 GLN CG CG C 0 1 N N N -13.110 37.658 120.071 0.529 0.421 -1.385 6 GLN CD CD C 0 1 N N N -13.701 38.830 119.321 -0.213 -0.036 -2.614 7 GLN OE1 OE1 O 0 1 N N N -14.715 38.686 118.658 -1.252 -0.650 -2.500 8 GLN NE2 NE2 N 0 1 N N N -13.069 39.999 119.445 0.277 0.236 -3.839 9 GLN OXT OXT O 0 1 N Y N -10.665 36.169 121.753 -1.165 0.831 2.878 10 GLN H H H 0 1 N N N -13.756 34.553 120.604 1.729 -1.148 1.137 11 GLN HN2 HN2 H 0 1 N Y N -13.004 35.604 121.691 2.286 0.078 0.240 12 GLN HA HA H 0 1 N N N -11.902 34.421 119.320 0.605 1.537 1.099 13 GLN HB2 1HB H 0 1 N N N -11.958 36.821 118.366 -0.324 -1.100 -0.122 14 GLN HB3 2HB H 0 1 N N N -13.496 36.121 118.514 -1.231 0.431 -0.144 15 GLN HG2 1HG H 0 1 N N N -13.818 37.299 120.853 0.617 1.508 -1.398 16 GLN HG3 2HG H 0 1 N N N -12.266 37.994 120.717 1.524 -0.023 -1.375 17 GLN HE21 1HE2 H 0 0 N N N -12.221 40.119 119.999 -0.200 -0.058 -4.630 18 GLN HE22 2HE2 H 0 0 N N N -13.467 40.789 118.939 1.109 0.727 -3.930 19 GLN HXT HXT H 0 1 N Y N -9.838 36.476 122.105 -1.649 0.556 3.669 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLN N CA SING N N 1 GLN N H SING N N 2 GLN N HN2 SING N N 3 GLN CA C SING N N 4 GLN CA CB SING N N 5 GLN CA HA SING N N 6 GLN C O DOUB N N 7 GLN C OXT SING N N 8 GLN CB CG SING N N 9 GLN CB HB2 SING N N 10 GLN CB HB3 SING N N 11 GLN CG CD SING N N 12 GLN CG HG2 SING N N 13 GLN CG HG3 SING N N 14 GLN CD OE1 DOUB N N 15 GLN CD NE2 SING N N 16 GLN NE2 HE21 SING N N 17 GLN NE2 HE22 SING N N 18 GLN OXT HXT SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLN SMILES CACTVS 2.87 N[C@@H](CCC(N)=O)C(O)=O GLN SMILES_CANONICAL CACTVS 2.87 NC(CCC(N)=O)C(O)=O GLN INCHI InChi 1 InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 GLN SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)N)[C@@H](C(=O)O)N GLN SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)N)C(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id GLN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-4-aminocarbonyl-butanoic acid" # data_GLN_LEO2 # _chem_comp.id GLN_LEO2 _chem_comp.name "L-GLUTAMINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id GLN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 144.129 _chem_comp.one_letter_code Q _chem_comp.three_letter_code GLN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLN_LEO2 N N N -1 1 N N N -12.869 34.883 120.983 ? ? ? 1 GLN_LEO2 CA CA C 0 1 N N S -12.048 35.305 119.985 ? ? ? 2 GLN_LEO2 C C C 0 1 N N N -10.724 35.797 120.549 ? ? ? 3 GLN_LEO2 O O O 0 1 N N N -9.691 35.852 119.806 ? ? ? 4 GLN_LEO2 CB CB C 0 1 N N N -12.660 36.476 119.161 ? ? ? 5 GLN_LEO2 CG CG C 0 1 N N N -13.110 37.658 120.071 ? ? ? 6 GLN_LEO2 CD CD C 0 1 N N N -13.701 38.830 119.321 ? ? ? 7 GLN_LEO2 OE1 OE1 O 0 1 N N N -14.715 38.686 118.658 ? ? ? 8 GLN_LEO2 NE2 NE2 N 0 1 N N N -13.069 39.999 119.445 ? ? ? 9 GLN_LEO2 OXT OXT O -1 1 N Y N -10.665 36.169 121.753 ? ? ? 10 GLN_LEO2 H H H 0 1 N N N -13.756 34.553 120.604 ? ? ? 11 GLN_LEO2 HA HA H 0 1 N N N -11.902 34.421 119.320 ? ? ? 12 GLN_LEO2 HB2 1HB H 0 1 N N N -11.958 36.821 118.366 ? ? ? 13 GLN_LEO2 HB3 2HB H 0 1 N N N -13.496 36.121 118.514 ? ? ? 14 GLN_LEO2 HG2 1HG H 0 1 N N N -13.818 37.299 120.853 ? ? ? 15 GLN_LEO2 HG3 2HG H 0 1 N N N -12.266 37.994 120.717 ? ? ? 16 GLN_LEO2 HE21 1HE2 H 0 0 N N N -12.221 40.119 119.999 ? ? ? 17 GLN_LEO2 HE22 2HE2 H 0 0 N N N -13.467 40.789 118.939 ? ? ? 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLN_LEO2 N CA SING N N 1 GLN_LEO2 N H SING N N 2 GLN_LEO2 CA C SING N N 3 GLN_LEO2 CA CB SING N N 4 GLN_LEO2 CA HA SING N N 5 GLN_LEO2 C O DOUB N N 6 GLN_LEO2 C OXT SING N N 7 GLN_LEO2 CB CG SING N N 8 GLN_LEO2 CB HB2 SING N N 9 GLN_LEO2 CB HB3 SING N N 10 GLN_LEO2 CG CD SING N N 11 GLN_LEO2 CG HG2 SING N N 12 GLN_LEO2 CG HG3 SING N N 13 GLN_LEO2 CD OE1 DOUB N N 14 GLN_LEO2 CD NE2 SING N N 15 GLN_LEO2 NE2 HE21 SING N N 16 GLN_LEO2 NE2 HE22 SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLN_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)N)[C@@H](C(=O)[O-])[NH-] GLN_LEO2 SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)N)C(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id GLN_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-4-aminocarbonyl-2-azanidyl-butanoate # data_GLN_LEO2H # _chem_comp.id GLN_LEO2H _chem_comp.name "L-GLUTAMINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N2 O3" _chem_comp.mon_nstd_parent_comp_id GLN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 145.137 _chem_comp.one_letter_code Q _chem_comp.three_letter_code GLN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLN_LEO2H N N N -1 1 N N N -12.869 34.883 120.983 ? ? ? 1 GLN_LEO2H CA CA C 0 1 N N S -12.048 35.305 119.985 ? ? ? 2 GLN_LEO2H C C C 0 1 N N N -10.724 35.797 120.549 ? ? ? 3 GLN_LEO2H O O O 0 1 N N N -9.691 35.852 119.806 ? ? ? 4 GLN_LEO2H CB CB C 0 1 N N N -12.660 36.476 119.161 ? ? ? 5 GLN_LEO2H CG CG C 0 1 N N N -13.110 37.658 120.071 ? ? ? 6 GLN_LEO2H CD CD C 0 1 N N N -13.701 38.830 119.321 ? ? ? 7 GLN_LEO2H OE1 OE1 O 0 1 N N N -14.715 38.686 118.658 ? ? ? 8 GLN_LEO2H NE2 NE2 N 0 1 N N N -13.069 39.999 119.445 ? ? ? 9 GLN_LEO2H OXT OXT O 0 1 N Y N -10.665 36.169 121.753 ? ? ? 10 GLN_LEO2H H H H 0 1 N N N -13.756 34.553 120.604 ? ? ? 11 GLN_LEO2H HA HA H 0 1 N N N -11.902 34.421 119.320 ? ? ? 12 GLN_LEO2H HB2 1HB H 0 1 N N N -11.958 36.821 118.366 ? ? ? 13 GLN_LEO2H HB3 2HB H 0 1 N N N -13.496 36.121 118.514 ? ? ? 14 GLN_LEO2H HG2 1HG H 0 1 N N N -13.818 37.299 120.853 ? ? ? 15 GLN_LEO2H HG3 2HG H 0 1 N N N -12.266 37.994 120.717 ? ? ? 16 GLN_LEO2H HE21 1HE2 H 0 0 N N N -12.221 40.119 119.999 ? ? ? 17 GLN_LEO2H HE22 2HE2 H 0 0 N N N -13.467 40.789 118.939 ? ? ? 18 GLN_LEO2H HXT HXT H 0 1 N Y N -9.838 36.476 122.105 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLN_LEO2H N CA SING N N 1 GLN_LEO2H N H SING N N 2 GLN_LEO2H CA C SING N N 3 GLN_LEO2H CA CB SING N N 4 GLN_LEO2H CA HA SING N N 5 GLN_LEO2H C O DOUB N N 6 GLN_LEO2H C OXT SING N N 7 GLN_LEO2H CB CG SING N N 8 GLN_LEO2H CB HB2 SING N N 9 GLN_LEO2H CB HB3 SING N N 10 GLN_LEO2H CG CD SING N N 11 GLN_LEO2H CG HG2 SING N N 12 GLN_LEO2H CG HG3 SING N N 13 GLN_LEO2H CD OE1 DOUB N N 14 GLN_LEO2H CD NE2 SING N N 15 GLN_LEO2H NE2 HE21 SING N N 16 GLN_LEO2H NE2 HE22 SING N N 17 GLN_LEO2H OXT HXT SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLN_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)N)[C@@H](C(=O)O)[NH-] GLN_LEO2H SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)N)C(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id GLN_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-3-aminocarbonyl-1-carboxy-propyl]azanide # data_GLN_LFOH # _chem_comp.id GLN_LFOH _chem_comp.name "L-GLUTAMINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id GLN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 146.144 _chem_comp.one_letter_code Q _chem_comp.three_letter_code GLN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLN_LFOH N N N 0 1 N N N -12.869 34.883 120.983 ? ? ? 1 GLN_LFOH CA CA C 0 1 N N S -12.048 35.305 119.985 ? ? ? 2 GLN_LFOH C C C 0 1 N N N -10.724 35.797 120.549 ? ? ? 3 GLN_LFOH O O O 0 1 N N N -9.691 35.852 119.806 ? ? ? 4 GLN_LFOH CB CB C 0 1 N N N -12.660 36.476 119.161 ? ? ? 5 GLN_LFOH CG CG C 0 1 N N N -13.110 37.658 120.071 ? ? ? 6 GLN_LFOH CD CD C 0 1 N N N -13.701 38.830 119.321 ? ? ? 7 GLN_LFOH OE1 OE1 O 0 1 N N N -14.715 38.686 118.658 ? ? ? 8 GLN_LFOH NE2 NE2 N 0 1 N N N -13.069 39.999 119.445 ? ? ? 9 GLN_LFOH OXT OXT O 0 1 N Y N -10.665 36.169 121.753 ? ? ? 10 GLN_LFOH HA HA H 0 1 N N N -11.902 34.421 119.320 ? ? ? 11 GLN_LFOH HB2 1HB H 0 1 N N N -11.958 36.821 118.366 ? ? ? 12 GLN_LFOH HB3 2HB H 0 1 N N N -13.496 36.121 118.514 ? ? ? 13 GLN_LFOH HG2 1HG H 0 1 N N N -13.818 37.299 120.853 ? ? ? 14 GLN_LFOH HG3 2HG H 0 1 N N N -12.266 37.994 120.717 ? ? ? 15 GLN_LFOH HE21 1HE2 H 0 0 N N N -12.221 40.119 119.999 ? ? ? 16 GLN_LFOH HE22 2HE2 H 0 0 N N N -13.467 40.789 118.939 ? ? ? 17 GLN_LFOH HXT HXT H 0 1 N Y N -9.838 36.476 122.105 ? ? ? 18 GLN_LFOH H1 H1 H 0 1 N N N -12.343 34.779 121.827 ? ? ? 19 GLN_LFOH H2 H2 H 0 1 N N N -13.595 35.556 121.124 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLN_LFOH N CA SING N N 1 GLN_LFOH CA C SING N N 2 GLN_LFOH CA CB SING N N 3 GLN_LFOH CA HA SING N N 4 GLN_LFOH C O DOUB N N 5 GLN_LFOH C OXT SING N N 6 GLN_LFOH CB CG SING N N 7 GLN_LFOH CB HB2 SING N N 8 GLN_LFOH CB HB3 SING N N 9 GLN_LFOH CG CD SING N N 10 GLN_LFOH CG HG2 SING N N 11 GLN_LFOH CG HG3 SING N N 12 GLN_LFOH CD OE1 DOUB N N 13 GLN_LFOH CD NE2 SING N N 14 GLN_LFOH NE2 HE21 SING N N 15 GLN_LFOH NE2 HE22 SING N N 16 GLN_LFOH OXT HXT SING N N 17 GLN_LFOH H1 N SING N N 18 GLN_LFOH H2 N SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLN_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)N)[C@@H](C(=O)O)N GLN_LFOH SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)N)C(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id GLN_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-4-aminocarbonyl-butanoic acid" # data_GLN_LFZW # _chem_comp.id GLN_LFZW _chem_comp.name "L-GLUTAMINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N2 O3" _chem_comp.mon_nstd_parent_comp_id GLN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 146.144 _chem_comp.one_letter_code Q _chem_comp.three_letter_code GLN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLN_LFZW N N N 1 1 N N N -12.869 34.883 120.983 ? ? ? 1 GLN_LFZW CA CA C 0 1 N N S -12.048 35.305 119.985 ? ? ? 2 GLN_LFZW C C C 0 1 N N N -10.724 35.797 120.549 ? ? ? 3 GLN_LFZW O O O 0 1 N N N -9.691 35.852 119.806 ? ? ? 4 GLN_LFZW CB CB C 0 1 N N N -12.660 36.476 119.161 ? ? ? 5 GLN_LFZW CG CG C 0 1 N N N -13.110 37.658 120.071 ? ? ? 6 GLN_LFZW CD CD C 0 1 N N N -13.701 38.830 119.321 ? ? ? 7 GLN_LFZW OE1 OE1 O 0 1 N N N -14.715 38.686 118.658 ? ? ? 8 GLN_LFZW NE2 NE2 N 0 1 N N N -13.069 39.999 119.445 ? ? ? 9 GLN_LFZW OXT OXT O -1 1 N Y N -10.665 36.169 121.753 ? ? ? 10 GLN_LFZW HA HA H 0 1 N N N -11.902 34.421 119.320 ? ? ? 11 GLN_LFZW HB2 1HB H 0 1 N N N -11.958 36.821 118.366 ? ? ? 12 GLN_LFZW HB3 2HB H 0 1 N N N -13.496 36.121 118.514 ? ? ? 13 GLN_LFZW HG2 1HG H 0 1 N N N -13.818 37.299 120.853 ? ? ? 14 GLN_LFZW HG3 2HG H 0 1 N N N -12.266 37.994 120.717 ? ? ? 15 GLN_LFZW HE21 1HE2 H 0 0 N N N -12.221 40.119 119.999 ? ? ? 16 GLN_LFZW HE22 2HE2 H 0 0 N N N -13.467 40.789 118.939 ? ? ? 17 GLN_LFZW H1 H1 H 0 1 N N N -12.343 34.779 121.827 ? ? ? 18 GLN_LFZW H2 H2 H 0 1 N N N -13.595 35.556 121.124 ? ? ? 19 GLN_LFZW H3 H3 H 0 1 N N N -13.273 34.003 120.732 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLN_LFZW N CA SING N N 1 GLN_LFZW CA C SING N N 2 GLN_LFZW CA CB SING N N 3 GLN_LFZW CA HA SING N N 4 GLN_LFZW C O DOUB N N 5 GLN_LFZW C OXT SING N N 6 GLN_LFZW CB CG SING N N 7 GLN_LFZW CB HB2 SING N N 8 GLN_LFZW CB HB3 SING N N 9 GLN_LFZW CG CD SING N N 10 GLN_LFZW CG HG2 SING N N 11 GLN_LFZW CG HG3 SING N N 12 GLN_LFZW CD OE1 DOUB N N 13 GLN_LFZW CD NE2 SING N N 14 GLN_LFZW NE2 HE21 SING N N 15 GLN_LFZW NE2 HE22 SING N N 16 GLN_LFZW H1 N SING N N 17 GLN_LFZW H2 N SING N N 18 GLN_LFZW H3 N SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLN_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)N)[C@@H](C(=O)[O-])[NH3+] GLN_LFZW SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)N)C(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id GLN_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-4-aminocarbonyl-2-azaniumyl-butanoate # data_GLN_LL # _chem_comp.id GLN_LL _chem_comp.name "L-GLUTAMINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id GLN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 128.129 _chem_comp.one_letter_code Q _chem_comp.three_letter_code GLN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLN_LL N N N -1 1 N N N -12.869 34.883 120.983 ? ? ? 1 GLN_LL CA CA C 0 1 N N S -12.048 35.305 119.985 ? ? ? 2 GLN_LL C C C -1 1 N N N -10.724 35.797 120.549 ? ? ? 3 GLN_LL O O O 0 1 N N N -9.691 35.852 119.806 ? ? ? 4 GLN_LL CB CB C 0 1 N N N -12.660 36.476 119.161 ? ? ? 5 GLN_LL CG CG C 0 1 N N N -13.110 37.658 120.071 ? ? ? 6 GLN_LL CD CD C 0 1 N N N -13.701 38.830 119.321 ? ? ? 7 GLN_LL OE1 OE1 O 0 1 N N N -14.715 38.686 118.658 ? ? ? 8 GLN_LL NE2 NE2 N 0 1 N N N -13.069 39.999 119.445 ? ? ? 9 GLN_LL H H H 0 1 N N N -13.756 34.553 120.604 ? ? ? 10 GLN_LL HA HA H 0 1 N N N -11.902 34.421 119.320 ? ? ? 11 GLN_LL HB2 1HB H 0 1 N N N -11.958 36.821 118.366 ? ? ? 12 GLN_LL HB3 2HB H 0 1 N N N -13.496 36.121 118.514 ? ? ? 13 GLN_LL HG2 1HG H 0 1 N N N -13.818 37.299 120.853 ? ? ? 14 GLN_LL HG3 2HG H 0 1 N N N -12.266 37.994 120.717 ? ? ? 15 GLN_LL HE21 1HE2 H 0 0 N N N -12.221 40.119 119.999 ? ? ? 16 GLN_LL HE22 2HE2 H 0 0 N N N -13.467 40.789 118.939 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLN_LL N CA SING N N 1 GLN_LL N H SING N N 2 GLN_LL CA C SING N N 3 GLN_LL CA CB SING N N 4 GLN_LL CA HA SING N N 5 GLN_LL C O DOUB N N 6 GLN_LL CB CG SING N N 7 GLN_LL CB HB2 SING N N 8 GLN_LL CB HB3 SING N N 9 GLN_LL CG CD SING N N 10 GLN_LL CG HG2 SING N N 11 GLN_LL CG HG3 SING N N 12 GLN_LL CD OE1 DOUB N N 13 GLN_LL CD NE2 SING N N 14 GLN_LL NE2 HE21 SING N N 15 GLN_LL NE2 HE22 SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLN_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)N)[C@@H]([C-]=O)[NH-] GLN_LL SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)N)C([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id GLN_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-4-aminocarbonyl-1-oxo-butan-2-yl]azanide # data_GLN_LSN3 # _chem_comp.id GLN_LSN3 _chem_comp.name "L-GLUTAMINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id GLN _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 130.145 _chem_comp.one_letter_code Q _chem_comp.three_letter_code GLN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLN_LSN3 N N N 1 1 N N N -12.869 34.883 120.983 ? ? ? 1 GLN_LSN3 CA CA C 0 1 N N S -12.048 35.305 119.985 ? ? ? 2 GLN_LSN3 C C C -1 1 N N N -10.724 35.797 120.549 ? ? ? 3 GLN_LSN3 O O O 0 1 N N N -9.691 35.852 119.806 ? ? ? 4 GLN_LSN3 CB CB C 0 1 N N N -12.660 36.476 119.161 ? ? ? 5 GLN_LSN3 CG CG C 0 1 N N N -13.110 37.658 120.071 ? ? ? 6 GLN_LSN3 CD CD C 0 1 N N N -13.701 38.830 119.321 ? ? ? 7 GLN_LSN3 OE1 OE1 O 0 1 N N N -14.715 38.686 118.658 ? ? ? 8 GLN_LSN3 NE2 NE2 N 0 1 N N N -13.069 39.999 119.445 ? ? ? 9 GLN_LSN3 HA HA H 0 1 N N N -11.902 34.421 119.320 ? ? ? 10 GLN_LSN3 HB2 1HB H 0 1 N N N -11.958 36.821 118.366 ? ? ? 11 GLN_LSN3 HB3 2HB H 0 1 N N N -13.496 36.121 118.514 ? ? ? 12 GLN_LSN3 HG2 1HG H 0 1 N N N -13.818 37.299 120.853 ? ? ? 13 GLN_LSN3 HG3 2HG H 0 1 N N N -12.266 37.994 120.717 ? ? ? 14 GLN_LSN3 HE21 1HE2 H 0 0 N N N -12.221 40.119 119.999 ? ? ? 15 GLN_LSN3 HE22 2HE2 H 0 0 N N N -13.467 40.789 118.939 ? ? ? 16 GLN_LSN3 H1 H1 H 0 1 N N N -12.343 34.779 121.827 ? ? ? 17 GLN_LSN3 H2 H2 H 0 1 N N N -13.595 35.556 121.124 ? ? ? 18 GLN_LSN3 H3 H3 H 0 1 N N N -13.273 34.003 120.732 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLN_LSN3 N CA SING N N 1 GLN_LSN3 CA C SING N N 2 GLN_LSN3 CA CB SING N N 3 GLN_LSN3 CA HA SING N N 4 GLN_LSN3 C O DOUB N N 5 GLN_LSN3 CB CG SING N N 6 GLN_LSN3 CB HB2 SING N N 7 GLN_LSN3 CB HB3 SING N N 8 GLN_LSN3 CG CD SING N N 9 GLN_LSN3 CG HG2 SING N N 10 GLN_LSN3 CG HG3 SING N N 11 GLN_LSN3 CD OE1 DOUB N N 12 GLN_LSN3 CD NE2 SING N N 13 GLN_LSN3 NE2 HE21 SING N N 14 GLN_LSN3 NE2 HE22 SING N N 15 GLN_LSN3 H1 N SING N N 16 GLN_LSN3 H2 N SING N N 17 GLN_LSN3 H3 N SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLN_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)N)[C@@H]([C-]=O)[NH3+] GLN_LSN3 SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)N)C([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id GLN_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-4-aminocarbonyl-1-oxo-butan-2-yl]azanium # data_GLU # _chem_comp.id GLU _chem_comp.name "GLUTAMIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 147.129 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLU N N N 0 1 N N N 88.261 -7.660 -9.990 1.860 -0.127 1.155 1 GLU CA CA C 0 1 N N S 87.744 -7.276 -11.334 0.512 0.457 1.139 2 GLU C C C 0 1 N N N 88.474 -6.030 -11.811 -0.240 0.018 2.368 3 GLU O O O 0 1 N N N 88.969 -5.292 -10.943 0.000 -1.052 2.874 4 GLU CB CB C 0 1 N N N 86.234 -7.012 -11.267 -0.232 -0.014 -0.111 5 GLU CG CG C 0 1 N N N 85.437 -8.194 -10.746 0.532 0.430 -1.359 6 GLU CD CD C 0 1 N N N 83.937 -7.944 -10.707 -0.201 -0.033 -2.590 7 GLU OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 -1.230 -0.656 -2.481 8 GLU OE2 OE2 O 0 1 N N N 83.260 -8.567 -9.862 0.288 0.245 -3.809 9 GLU OXT OXT O 0 1 N Y N 88.543 -5.801 -13.033 -1.179 0.816 2.900 10 GLU H H H 0 1 N N N 87.771 -8.495 -9.670 1.741 -1.129 1.165 11 GLU HN2 HN2 H 0 1 N Y N 88.201 -6.894 -9.318 2.288 0.104 0.272 12 GLU HA HA H 0 1 N N N 87.922 -8.110 -12.052 0.588 1.544 1.128 13 GLU HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 -0.308 -1.101 -0.100 14 GLU HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 -1.232 0.419 -0.123 15 GLU HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 0.608 1.518 -1.369 16 GLU HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744 1.532 -0.003 -1.346 17 GLU HE2 HE2 H 0 1 N N N 82.323 -8.410 -9.837 -0.182 -0.052 -4.599 18 GLU HXT HXT H 0 1 N Y N 88.999 -5.022 -13.331 -1.662 0.534 3.689 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLU N CA SING N N 1 GLU N H SING N N 2 GLU N HN2 SING N N 3 GLU CA C SING N N 4 GLU CA CB SING N N 5 GLU CA HA SING N N 6 GLU C O DOUB N N 7 GLU C OXT SING N N 8 GLU CB CG SING N N 9 GLU CB HB2 SING N N 10 GLU CB HB3 SING N N 11 GLU CG CD SING N N 12 GLU CG HG2 SING N N 13 GLU CG HG3 SING N N 14 GLU CD OE1 DOUB N N 15 GLU CD OE2 SING N N 16 GLU OE2 HE2 SING N N 17 GLU OXT HXT SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLU SMILES CACTVS 2.87 N[C@@H](CCC(O)=O)C(O)=O GLU SMILES_CANONICAL CACTVS 2.87 NC(CCC(O)=O)C(O)=O GLU INCHI InChi 1 InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 GLU SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)O)[C@@H](C(=O)O)N GLU SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)O)C(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id GLU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-aminopentanedioic acid" # data_GLU_LEO2 # _chem_comp.id GLU_LEO2 _chem_comp.name "L-GLUTAMIC ACID C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H7 N O4" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 145.113 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLU_LEO2 N N N -1 1 N N N 88.261 -7.660 -9.990 ? ? ? 1 GLU_LEO2 CA CA C 0 1 N N S 87.744 -7.276 -11.334 ? ? ? 2 GLU_LEO2 C C C 0 1 N N N 88.474 -6.030 -11.811 ? ? ? 3 GLU_LEO2 O O O 0 1 N N N 88.969 -5.292 -10.943 ? ? ? 4 GLU_LEO2 CB CB C 0 1 N N N 86.234 -7.012 -11.267 ? ? ? 5 GLU_LEO2 CG CG C 0 1 N N N 85.437 -8.194 -10.746 ? ? ? 6 GLU_LEO2 CD CD C 0 1 N N N 83.937 -7.944 -10.707 ? ? ? 7 GLU_LEO2 OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 ? ? ? 8 GLU_LEO2 OE2 OE2 O 0 1 N N N 83.260 -8.567 -9.862 ? ? ? 9 GLU_LEO2 OXT OXT O -1 1 N Y N 88.543 -5.801 -13.033 ? ? ? 10 GLU_LEO2 H H H 0 1 N N N 87.771 -8.495 -9.670 ? ? ? 11 GLU_LEO2 HA HA H 0 1 N N N 87.922 -8.110 -12.052 ? ? ? 12 GLU_LEO2 HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 ? ? ? 13 GLU_LEO2 HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 ? ? ? 14 GLU_LEO2 HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 ? ? ? 15 GLU_LEO2 HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744 ? ? ? 16 GLU_LEO2 HE2 HE2 H 0 1 N N N 82.323 -8.410 -9.837 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLU_LEO2 N CA SING N N 1 GLU_LEO2 N H SING N N 2 GLU_LEO2 CA C SING N N 3 GLU_LEO2 CA CB SING N N 4 GLU_LEO2 CA HA SING N N 5 GLU_LEO2 C O DOUB N N 6 GLU_LEO2 C OXT SING N N 7 GLU_LEO2 CB CG SING N N 8 GLU_LEO2 CB HB2 SING N N 9 GLU_LEO2 CB HB3 SING N N 10 GLU_LEO2 CG CD SING N N 11 GLU_LEO2 CG HG2 SING N N 12 GLU_LEO2 CG HG3 SING N N 13 GLU_LEO2 CD OE1 DOUB N N 14 GLU_LEO2 CD OE2 SING N N 15 GLU_LEO2 OE2 HE2 SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLU_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)O)[C@@H](C(=O)[O-])[NH-] GLU_LEO2 SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)O)C(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id GLU_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-5-hydroxy-5-oxo-pentanoate # data_GLU_LEO2_DHE2 # _chem_comp.id GLU_LEO2_DHE2 _chem_comp.name "L-GLUTAMIC ACID-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OE2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H6 N O4" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 144.105 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLU_LEO2_DHE2 N N N -1 1 N N N 88.261 -7.660 -9.990 ? ? ? 1 GLU_LEO2_DHE2 CA CA C 0 1 N N S 87.744 -7.276 -11.334 ? ? ? 2 GLU_LEO2_DHE2 C C C 0 1 N N N 88.474 -6.030 -11.811 ? ? ? 3 GLU_LEO2_DHE2 O O O 0 1 N N N 88.969 -5.292 -10.943 ? ? ? 4 GLU_LEO2_DHE2 CB CB C 0 1 N N N 86.234 -7.012 -11.267 ? ? ? 5 GLU_LEO2_DHE2 CG CG C 0 1 N N N 85.437 -8.194 -10.746 ? ? ? 6 GLU_LEO2_DHE2 CD CD C 0 1 N N N 83.937 -7.944 -10.707 ? ? ? 7 GLU_LEO2_DHE2 OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 ? ? ? 8 GLU_LEO2_DHE2 OE2 OE2 O -1 1 N N N 83.260 -8.567 -9.862 ? ? ? 9 GLU_LEO2_DHE2 OXT OXT O -1 1 N Y N 88.543 -5.801 -13.033 ? ? ? 10 GLU_LEO2_DHE2 H H H 0 1 N N N 87.771 -8.495 -9.670 ? ? ? 11 GLU_LEO2_DHE2 HA HA H 0 1 N N N 87.922 -8.110 -12.052 ? ? ? 12 GLU_LEO2_DHE2 HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 ? ? ? 13 GLU_LEO2_DHE2 HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 ? ? ? 14 GLU_LEO2_DHE2 HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 ? ? ? 15 GLU_LEO2_DHE2 HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744 ? ? ? 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLU_LEO2_DHE2 N CA SING N N 1 GLU_LEO2_DHE2 N H SING N N 2 GLU_LEO2_DHE2 CA C SING N N 3 GLU_LEO2_DHE2 CA CB SING N N 4 GLU_LEO2_DHE2 CA HA SING N N 5 GLU_LEO2_DHE2 C O DOUB N N 6 GLU_LEO2_DHE2 C OXT SING N N 7 GLU_LEO2_DHE2 CB CG SING N N 8 GLU_LEO2_DHE2 CB HB2 SING N N 9 GLU_LEO2_DHE2 CB HB3 SING N N 10 GLU_LEO2_DHE2 CG CD SING N N 11 GLU_LEO2_DHE2 CG HG2 SING N N 12 GLU_LEO2_DHE2 CG HG3 SING N N 13 GLU_LEO2_DHE2 CD OE1 DOUB N N 14 GLU_LEO2_DHE2 CD OE2 SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLU_LEO2_DHE2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH-] GLU_LEO2_DHE2 SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)[O-])C(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id GLU_LEO2_DHE2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidylpentanedioate # data_GLU_LEO2H # _chem_comp.id GLU_LEO2H _chem_comp.name "L-GLUTAMIC ACID C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H8 N O4" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 146.121 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLU_LEO2H N N N -1 1 N N N 88.261 -7.660 -9.990 ? ? ? 1 GLU_LEO2H CA CA C 0 1 N N S 87.744 -7.276 -11.334 ? ? ? 2 GLU_LEO2H C C C 0 1 N N N 88.474 -6.030 -11.811 ? ? ? 3 GLU_LEO2H O O O 0 1 N N N 88.969 -5.292 -10.943 ? ? ? 4 GLU_LEO2H CB CB C 0 1 N N N 86.234 -7.012 -11.267 ? ? ? 5 GLU_LEO2H CG CG C 0 1 N N N 85.437 -8.194 -10.746 ? ? ? 6 GLU_LEO2H CD CD C 0 1 N N N 83.937 -7.944 -10.707 ? ? ? 7 GLU_LEO2H OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 ? ? ? 8 GLU_LEO2H OE2 OE2 O 0 1 N N N 83.260 -8.567 -9.862 ? ? ? 9 GLU_LEO2H OXT OXT O 0 1 N Y N 88.543 -5.801 -13.033 ? ? ? 10 GLU_LEO2H H H H 0 1 N N N 87.771 -8.495 -9.670 ? ? ? 11 GLU_LEO2H HA HA H 0 1 N N N 87.922 -8.110 -12.052 ? ? ? 12 GLU_LEO2H HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 ? ? ? 13 GLU_LEO2H HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 ? ? ? 14 GLU_LEO2H HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 ? ? ? 15 GLU_LEO2H HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744 ? ? ? 16 GLU_LEO2H HE2 HE2 H 0 1 N N N 82.323 -8.410 -9.837 ? ? ? 17 GLU_LEO2H HXT HXT H 0 1 N Y N 88.999 -5.022 -13.331 ? ? ? 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLU_LEO2H N CA SING N N 1 GLU_LEO2H N H SING N N 2 GLU_LEO2H CA C SING N N 3 GLU_LEO2H CA CB SING N N 4 GLU_LEO2H CA HA SING N N 5 GLU_LEO2H C O DOUB N N 6 GLU_LEO2H C OXT SING N N 7 GLU_LEO2H CB CG SING N N 8 GLU_LEO2H CB HB2 SING N N 9 GLU_LEO2H CB HB3 SING N N 10 GLU_LEO2H CG CD SING N N 11 GLU_LEO2H CG HG2 SING N N 12 GLU_LEO2H CG HG3 SING N N 13 GLU_LEO2H CD OE1 DOUB N N 14 GLU_LEO2H CD OE2 SING N N 15 GLU_LEO2H OE2 HE2 SING N N 16 GLU_LEO2H OXT HXT SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLU_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)O)[C@@H](C(=O)O)[NH-] GLU_LEO2H SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)O)C(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id GLU_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1,3-dicarboxypropyl]azanide # data_GLU_LEO2H_DHE2 # _chem_comp.id GLU_LEO2H_DHE2 _chem_comp.name "L-GLUTAMIC ACID-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OE2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H7 N O4" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 145.113 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLU_LEO2H_DHE2 N N N -1 1 N N N 88.261 -7.660 -9.990 ? ? ? 1 GLU_LEO2H_DHE2 CA CA C 0 1 N N S 87.744 -7.276 -11.334 ? ? ? 2 GLU_LEO2H_DHE2 C C C 0 1 N N N 88.474 -6.030 -11.811 ? ? ? 3 GLU_LEO2H_DHE2 O O O 0 1 N N N 88.969 -5.292 -10.943 ? ? ? 4 GLU_LEO2H_DHE2 CB CB C 0 1 N N N 86.234 -7.012 -11.267 ? ? ? 5 GLU_LEO2H_DHE2 CG CG C 0 1 N N N 85.437 -8.194 -10.746 ? ? ? 6 GLU_LEO2H_DHE2 CD CD C 0 1 N N N 83.937 -7.944 -10.707 ? ? ? 7 GLU_LEO2H_DHE2 OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 ? ? ? 8 GLU_LEO2H_DHE2 OE2 OE2 O -1 1 N N N 83.260 -8.567 -9.862 ? ? ? 9 GLU_LEO2H_DHE2 OXT OXT O 0 1 N Y N 88.543 -5.801 -13.033 ? ? ? 10 GLU_LEO2H_DHE2 H H H 0 1 N N N 87.771 -8.495 -9.670 ? ? ? 11 GLU_LEO2H_DHE2 HA HA H 0 1 N N N 87.922 -8.110 -12.052 ? ? ? 12 GLU_LEO2H_DHE2 HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 ? ? ? 13 GLU_LEO2H_DHE2 HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 ? ? ? 14 GLU_LEO2H_DHE2 HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 ? ? ? 15 GLU_LEO2H_DHE2 HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744 ? ? ? 16 GLU_LEO2H_DHE2 HXT HXT H 0 1 N Y N 88.999 -5.022 -13.331 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLU_LEO2H_DHE2 N CA SING N N 1 GLU_LEO2H_DHE2 N H SING N N 2 GLU_LEO2H_DHE2 CA C SING N N 3 GLU_LEO2H_DHE2 CA CB SING N N 4 GLU_LEO2H_DHE2 CA HA SING N N 5 GLU_LEO2H_DHE2 C O DOUB N N 6 GLU_LEO2H_DHE2 C OXT SING N N 7 GLU_LEO2H_DHE2 CB CG SING N N 8 GLU_LEO2H_DHE2 CB HB2 SING N N 9 GLU_LEO2H_DHE2 CB HB3 SING N N 10 GLU_LEO2H_DHE2 CG CD SING N N 11 GLU_LEO2H_DHE2 CG HG2 SING N N 12 GLU_LEO2H_DHE2 CG HG3 SING N N 13 GLU_LEO2H_DHE2 CD OE1 DOUB N N 14 GLU_LEO2H_DHE2 CD OE2 SING N N 15 GLU_LEO2H_DHE2 OXT HXT SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLU_LEO2H_DHE2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)[O-])[C@@H](C(=O)O)[NH-] GLU_LEO2H_DHE2 SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)[O-])C(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id GLU_LEO2H_DHE2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (4S)-4-azanidyl-5-hydroxy-5-oxo-pentanoate # data_GLU_LFOH # _chem_comp.id GLU_LFOH _chem_comp.name "L-GLUTAMIC ACID FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O4" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 147.129 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLU_LFOH N N N 0 1 N N N 88.261 -7.660 -9.990 ? ? ? 1 GLU_LFOH CA CA C 0 1 N N S 87.744 -7.276 -11.334 ? ? ? 2 GLU_LFOH C C C 0 1 N N N 88.474 -6.030 -11.811 ? ? ? 3 GLU_LFOH O O O 0 1 N N N 88.969 -5.292 -10.943 ? ? ? 4 GLU_LFOH CB CB C 0 1 N N N 86.234 -7.012 -11.267 ? ? ? 5 GLU_LFOH CG CG C 0 1 N N N 85.437 -8.194 -10.746 ? ? ? 6 GLU_LFOH CD CD C 0 1 N N N 83.937 -7.944 -10.707 ? ? ? 7 GLU_LFOH OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 ? ? ? 8 GLU_LFOH OE2 OE2 O 0 1 N N N 83.260 -8.567 -9.862 ? ? ? 9 GLU_LFOH OXT OXT O 0 1 N Y N 88.543 -5.801 -13.033 ? ? ? 10 GLU_LFOH HA HA H 0 1 N N N 87.922 -8.110 -12.052 ? ? ? 11 GLU_LFOH HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 ? ? ? 12 GLU_LFOH HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 ? ? ? 13 GLU_LFOH HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 ? ? ? 14 GLU_LFOH HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744 ? ? ? 15 GLU_LFOH HE2 HE2 H 0 1 N N N 82.323 -8.410 -9.837 ? ? ? 16 GLU_LFOH HXT HXT H 0 1 N Y N 88.999 -5.022 -13.331 ? ? ? 17 GLU_LFOH H1 H1 H 0 1 N N N 89.257 -7.746 -10.027 ? ? ? 18 GLU_LFOH H2 H2 H 0 1 N N N 88.012 -6.957 -9.324 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLU_LFOH N CA SING N N 1 GLU_LFOH CA C SING N N 2 GLU_LFOH CA CB SING N N 3 GLU_LFOH CA HA SING N N 4 GLU_LFOH C O DOUB N N 5 GLU_LFOH C OXT SING N N 6 GLU_LFOH CB CG SING N N 7 GLU_LFOH CB HB2 SING N N 8 GLU_LFOH CB HB3 SING N N 9 GLU_LFOH CG CD SING N N 10 GLU_LFOH CG HG2 SING N N 11 GLU_LFOH CG HG3 SING N N 12 GLU_LFOH CD OE1 DOUB N N 13 GLU_LFOH CD OE2 SING N N 14 GLU_LFOH OE2 HE2 SING N N 15 GLU_LFOH OXT HXT SING N N 16 GLU_LFOH H1 N SING N N 17 GLU_LFOH H2 N SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLU_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)O)[C@@H](C(=O)O)N GLU_LFOH SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)O)C(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id GLU_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-aminopentanedioic acid" # data_GLU_LFOH_DHE2 # _chem_comp.id GLU_LFOH_DHE2 _chem_comp.name "L-GLUTAMIC ACID-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED OE2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H8 N O4" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 146.121 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLU_LFOH_DHE2 N N N 0 1 N N N 88.261 -7.660 -9.990 ? ? ? 1 GLU_LFOH_DHE2 CA CA C 0 1 N N S 87.744 -7.276 -11.334 ? ? ? 2 GLU_LFOH_DHE2 C C C 0 1 N N N 88.474 -6.030 -11.811 ? ? ? 3 GLU_LFOH_DHE2 O O O 0 1 N N N 88.969 -5.292 -10.943 ? ? ? 4 GLU_LFOH_DHE2 CB CB C 0 1 N N N 86.234 -7.012 -11.267 ? ? ? 5 GLU_LFOH_DHE2 CG CG C 0 1 N N N 85.437 -8.194 -10.746 ? ? ? 6 GLU_LFOH_DHE2 CD CD C 0 1 N N N 83.937 -7.944 -10.707 ? ? ? 7 GLU_LFOH_DHE2 OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 ? ? ? 8 GLU_LFOH_DHE2 OE2 OE2 O -1 1 N N N 83.260 -8.567 -9.862 ? ? ? 9 GLU_LFOH_DHE2 OXT OXT O 0 1 N Y N 88.543 -5.801 -13.033 ? ? ? 10 GLU_LFOH_DHE2 HA HA H 0 1 N N N 87.922 -8.110 -12.052 ? ? ? 11 GLU_LFOH_DHE2 HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 ? ? ? 12 GLU_LFOH_DHE2 HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 ? ? ? 13 GLU_LFOH_DHE2 HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 ? ? ? 14 GLU_LFOH_DHE2 HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744 ? ? ? 15 GLU_LFOH_DHE2 HXT HXT H 0 1 N Y N 88.999 -5.022 -13.331 ? ? ? 16 GLU_LFOH_DHE2 H1 H1 H 0 1 N N N 89.257 -7.746 -10.027 ? ? ? 17 GLU_LFOH_DHE2 H2 H2 H 0 1 N N N 88.012 -6.957 -9.324 ? ? ? 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLU_LFOH_DHE2 N CA SING N N 1 GLU_LFOH_DHE2 CA C SING N N 2 GLU_LFOH_DHE2 CA CB SING N N 3 GLU_LFOH_DHE2 CA HA SING N N 4 GLU_LFOH_DHE2 C O DOUB N N 5 GLU_LFOH_DHE2 C OXT SING N N 6 GLU_LFOH_DHE2 CB CG SING N N 7 GLU_LFOH_DHE2 CB HB2 SING N N 8 GLU_LFOH_DHE2 CB HB3 SING N N 9 GLU_LFOH_DHE2 CG CD SING N N 10 GLU_LFOH_DHE2 CG HG2 SING N N 11 GLU_LFOH_DHE2 CG HG3 SING N N 12 GLU_LFOH_DHE2 CD OE1 DOUB N N 13 GLU_LFOH_DHE2 CD OE2 SING N N 14 GLU_LFOH_DHE2 OXT HXT SING N N 15 GLU_LFOH_DHE2 H1 N SING N N 16 GLU_LFOH_DHE2 H2 N SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLU_LFOH_DHE2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)[O-])[C@@H](C(=O)O)N GLU_LFOH_DHE2 SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)[O-])C(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id GLU_LFOH_DHE2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (4S)-4-amino-5-hydroxy-5-oxo-pentanoate # data_GLU_LFZW # _chem_comp.id GLU_LFZW _chem_comp.name "L-GLUTAMIC ACID FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O4" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 147.129 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLU_LFZW N N N 1 1 N N N 88.261 -7.660 -9.990 ? ? ? 1 GLU_LFZW CA CA C 0 1 N N S 87.744 -7.276 -11.334 ? ? ? 2 GLU_LFZW C C C 0 1 N N N 88.474 -6.030 -11.811 ? ? ? 3 GLU_LFZW O O O 0 1 N N N 88.969 -5.292 -10.943 ? ? ? 4 GLU_LFZW CB CB C 0 1 N N N 86.234 -7.012 -11.267 ? ? ? 5 GLU_LFZW CG CG C 0 1 N N N 85.437 -8.194 -10.746 ? ? ? 6 GLU_LFZW CD CD C 0 1 N N N 83.937 -7.944 -10.707 ? ? ? 7 GLU_LFZW OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 ? ? ? 8 GLU_LFZW OE2 OE2 O 0 1 N N N 83.260 -8.567 -9.862 ? ? ? 9 GLU_LFZW OXT OXT O -1 1 N Y N 88.543 -5.801 -13.033 ? ? ? 10 GLU_LFZW HA HA H 0 1 N N N 87.922 -8.110 -12.052 ? ? ? 11 GLU_LFZW HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 ? ? ? 12 GLU_LFZW HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 ? ? ? 13 GLU_LFZW HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 ? ? ? 14 GLU_LFZW HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744 ? ? ? 15 GLU_LFZW HE2 HE2 H 0 1 N N N 82.323 -8.410 -9.837 ? ? ? 16 GLU_LFZW H1 H1 H 0 1 N N N 89.257 -7.746 -10.027 ? ? ? 17 GLU_LFZW H2 H2 H 0 1 N N N 88.012 -6.957 -9.324 ? ? ? 18 GLU_LFZW H3 H3 H 0 1 N N N 87.861 -8.535 -9.717 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLU_LFZW N CA SING N N 1 GLU_LFZW CA C SING N N 2 GLU_LFZW CA CB SING N N 3 GLU_LFZW CA HA SING N N 4 GLU_LFZW C O DOUB N N 5 GLU_LFZW C OXT SING N N 6 GLU_LFZW CB CG SING N N 7 GLU_LFZW CB HB2 SING N N 8 GLU_LFZW CB HB3 SING N N 9 GLU_LFZW CG CD SING N N 10 GLU_LFZW CG HG2 SING N N 11 GLU_LFZW CG HG3 SING N N 12 GLU_LFZW CD OE1 DOUB N N 13 GLU_LFZW CD OE2 SING N N 14 GLU_LFZW OE2 HE2 SING N N 15 GLU_LFZW H1 N SING N N 16 GLU_LFZW H2 N SING N N 17 GLU_LFZW H3 N SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLU_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)O)[C@@H](C(=O)[O-])[NH3+] GLU_LFZW SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)O)C(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id GLU_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-5-hydroxy-5-oxo-pentanoate # data_GLU_LFZW_DHE2 # _chem_comp.id GLU_LFZW_DHE2 _chem_comp.name "L-GLUTAMIC ACID-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED OE2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H8 N O4" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 146.121 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLU_LFZW_DHE2 N N N 1 1 N N N 88.261 -7.660 -9.990 ? ? ? 1 GLU_LFZW_DHE2 CA CA C 0 1 N N S 87.744 -7.276 -11.334 ? ? ? 2 GLU_LFZW_DHE2 C C C 0 1 N N N 88.474 -6.030 -11.811 ? ? ? 3 GLU_LFZW_DHE2 O O O 0 1 N N N 88.969 -5.292 -10.943 ? ? ? 4 GLU_LFZW_DHE2 CB CB C 0 1 N N N 86.234 -7.012 -11.267 ? ? ? 5 GLU_LFZW_DHE2 CG CG C 0 1 N N N 85.437 -8.194 -10.746 ? ? ? 6 GLU_LFZW_DHE2 CD CD C 0 1 N N N 83.937 -7.944 -10.707 ? ? ? 7 GLU_LFZW_DHE2 OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 ? ? ? 8 GLU_LFZW_DHE2 OE2 OE2 O -1 1 N N N 83.260 -8.567 -9.862 ? ? ? 9 GLU_LFZW_DHE2 OXT OXT O -1 1 N Y N 88.543 -5.801 -13.033 ? ? ? 10 GLU_LFZW_DHE2 HA HA H 0 1 N N N 87.922 -8.110 -12.052 ? ? ? 11 GLU_LFZW_DHE2 HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 ? ? ? 12 GLU_LFZW_DHE2 HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 ? ? ? 13 GLU_LFZW_DHE2 HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 ? ? ? 14 GLU_LFZW_DHE2 HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744 ? ? ? 15 GLU_LFZW_DHE2 H1 H1 H 0 1 N N N 89.257 -7.746 -10.027 ? ? ? 16 GLU_LFZW_DHE2 H2 H2 H 0 1 N N N 88.012 -6.957 -9.324 ? ? ? 17 GLU_LFZW_DHE2 H3 H3 H 0 1 N N N 87.861 -8.535 -9.717 ? ? ? 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLU_LFZW_DHE2 N CA SING N N 1 GLU_LFZW_DHE2 CA C SING N N 2 GLU_LFZW_DHE2 CA CB SING N N 3 GLU_LFZW_DHE2 CA HA SING N N 4 GLU_LFZW_DHE2 C O DOUB N N 5 GLU_LFZW_DHE2 C OXT SING N N 6 GLU_LFZW_DHE2 CB CG SING N N 7 GLU_LFZW_DHE2 CB HB2 SING N N 8 GLU_LFZW_DHE2 CB HB3 SING N N 9 GLU_LFZW_DHE2 CG CD SING N N 10 GLU_LFZW_DHE2 CG HG2 SING N N 11 GLU_LFZW_DHE2 CG HG3 SING N N 12 GLU_LFZW_DHE2 CD OE1 DOUB N N 13 GLU_LFZW_DHE2 CD OE2 SING N N 14 GLU_LFZW_DHE2 H1 N SING N N 15 GLU_LFZW_DHE2 H2 N SING N N 16 GLU_LFZW_DHE2 H3 N SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLU_LFZW_DHE2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH3+] GLU_LFZW_DHE2 SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)[O-])C(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id GLU_LFZW_DHE2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumylpentanedioate # data_GLU_LL # _chem_comp.id GLU_LL _chem_comp.name "L-GLUTAMIC ACID - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H7 N O3" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 129.114 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLU_LL N N N -1 1 N N N 88.261 -7.660 -9.990 ? ? ? 1 GLU_LL CA CA C 0 1 N N S 87.744 -7.276 -11.334 ? ? ? 2 GLU_LL C C C -1 1 N N N 88.474 -6.030 -11.811 ? ? ? 3 GLU_LL O O O 0 1 N N N 88.969 -5.292 -10.943 ? ? ? 4 GLU_LL CB CB C 0 1 N N N 86.234 -7.012 -11.267 ? ? ? 5 GLU_LL CG CG C 0 1 N N N 85.437 -8.194 -10.746 ? ? ? 6 GLU_LL CD CD C 0 1 N N N 83.937 -7.944 -10.707 ? ? ? 7 GLU_LL OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 ? ? ? 8 GLU_LL OE2 OE2 O 0 1 N N N 83.260 -8.567 -9.862 ? ? ? 9 GLU_LL H H H 0 1 N N N 87.771 -8.495 -9.670 ? ? ? 10 GLU_LL HA HA H 0 1 N N N 87.922 -8.110 -12.052 ? ? ? 11 GLU_LL HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 ? ? ? 12 GLU_LL HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 ? ? ? 13 GLU_LL HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 ? ? ? 14 GLU_LL HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744 ? ? ? 15 GLU_LL HE2 HE2 H 0 1 N N N 82.323 -8.410 -9.837 ? ? ? 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLU_LL N CA SING N N 1 GLU_LL N H SING N N 2 GLU_LL CA C SING N N 3 GLU_LL CA CB SING N N 4 GLU_LL CA HA SING N N 5 GLU_LL C O DOUB N N 6 GLU_LL CB CG SING N N 7 GLU_LL CB HB2 SING N N 8 GLU_LL CB HB3 SING N N 9 GLU_LL CG CD SING N N 10 GLU_LL CG HG2 SING N N 11 GLU_LL CG HG3 SING N N 12 GLU_LL CD OE1 DOUB N N 13 GLU_LL CD OE2 SING N N 14 GLU_LL OE2 HE2 SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLU_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)O)[C@@H]([C-]=O)[NH-] GLU_LL SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)O)C([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id GLU_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-4-carboxy-1-oxo-butan-2-yl]azanide # data_GLU_LL_DHE2 # _chem_comp.id GLU_LL_DHE2 _chem_comp.name "L-GLUTAMIC ACID-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OE2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H6 N O3" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 128.106 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLU_LL_DHE2 N N N -1 1 N N N 88.261 -7.660 -9.990 ? ? ? 1 GLU_LL_DHE2 CA CA C 0 1 N N S 87.744 -7.276 -11.334 ? ? ? 2 GLU_LL_DHE2 C C C -1 1 N N N 88.474 -6.030 -11.811 ? ? ? 3 GLU_LL_DHE2 O O O 0 1 N N N 88.969 -5.292 -10.943 ? ? ? 4 GLU_LL_DHE2 CB CB C 0 1 N N N 86.234 -7.012 -11.267 ? ? ? 5 GLU_LL_DHE2 CG CG C 0 1 N N N 85.437 -8.194 -10.746 ? ? ? 6 GLU_LL_DHE2 CD CD C 0 1 N N N 83.937 -7.944 -10.707 ? ? ? 7 GLU_LL_DHE2 OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 ? ? ? 8 GLU_LL_DHE2 OE2 OE2 O -1 1 N N N 83.260 -8.567 -9.862 ? ? ? 9 GLU_LL_DHE2 H H H 0 1 N N N 87.771 -8.495 -9.670 ? ? ? 10 GLU_LL_DHE2 HA HA H 0 1 N N N 87.922 -8.110 -12.052 ? ? ? 11 GLU_LL_DHE2 HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 ? ? ? 12 GLU_LL_DHE2 HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 ? ? ? 13 GLU_LL_DHE2 HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 ? ? ? 14 GLU_LL_DHE2 HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744 ? ? ? 15 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLU_LL_DHE2 N CA SING N N 1 GLU_LL_DHE2 N H SING N N 2 GLU_LL_DHE2 CA C SING N N 3 GLU_LL_DHE2 CA CB SING N N 4 GLU_LL_DHE2 CA HA SING N N 5 GLU_LL_DHE2 C O DOUB N N 6 GLU_LL_DHE2 CB CG SING N N 7 GLU_LL_DHE2 CB HB2 SING N N 8 GLU_LL_DHE2 CB HB3 SING N N 9 GLU_LL_DHE2 CG CD SING N N 10 GLU_LL_DHE2 CG HG2 SING N N 11 GLU_LL_DHE2 CG HG3 SING N N 12 GLU_LL_DHE2 CD OE1 DOUB N N 13 GLU_LL_DHE2 CD OE2 SING N N 14 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLU_LL_DHE2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)[O-])[C@@H]([C-]=O)[NH-] GLU_LL_DHE2 SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)[O-])C([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id GLU_LL_DHE2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (4S)-4-azanidyl-5-oxo-pentanoate # data_GLU_LSN3 # _chem_comp.id GLU_LSN3 _chem_comp.name "L-GLUTAMIC ACID N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O3" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 131.130 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLU_LSN3 N N N 1 1 N N N 88.261 -7.660 -9.990 ? ? ? 1 GLU_LSN3 CA CA C 0 1 N N S 87.744 -7.276 -11.334 ? ? ? 2 GLU_LSN3 C C C -1 1 N N N 88.474 -6.030 -11.811 ? ? ? 3 GLU_LSN3 O O O 0 1 N N N 88.969 -5.292 -10.943 ? ? ? 4 GLU_LSN3 CB CB C 0 1 N N N 86.234 -7.012 -11.267 ? ? ? 5 GLU_LSN3 CG CG C 0 1 N N N 85.437 -8.194 -10.746 ? ? ? 6 GLU_LSN3 CD CD C 0 1 N N N 83.937 -7.944 -10.707 ? ? ? 7 GLU_LSN3 OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 ? ? ? 8 GLU_LSN3 OE2 OE2 O 0 1 N N N 83.260 -8.567 -9.862 ? ? ? 9 GLU_LSN3 HA HA H 0 1 N N N 87.922 -8.110 -12.052 ? ? ? 10 GLU_LSN3 HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 ? ? ? 11 GLU_LSN3 HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 ? ? ? 12 GLU_LSN3 HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 ? ? ? 13 GLU_LSN3 HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744 ? ? ? 14 GLU_LSN3 HE2 HE2 H 0 1 N N N 82.323 -8.410 -9.837 ? ? ? 15 GLU_LSN3 H1 H1 H 0 1 N N N 89.257 -7.746 -10.027 ? ? ? 16 GLU_LSN3 H2 H2 H 0 1 N N N 88.012 -6.957 -9.324 ? ? ? 17 GLU_LSN3 H3 H3 H 0 1 N N N 87.861 -8.535 -9.717 ? ? ? 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLU_LSN3 N CA SING N N 1 GLU_LSN3 CA C SING N N 2 GLU_LSN3 CA CB SING N N 3 GLU_LSN3 CA HA SING N N 4 GLU_LSN3 C O DOUB N N 5 GLU_LSN3 CB CG SING N N 6 GLU_LSN3 CB HB2 SING N N 7 GLU_LSN3 CB HB3 SING N N 8 GLU_LSN3 CG CD SING N N 9 GLU_LSN3 CG HG2 SING N N 10 GLU_LSN3 CG HG3 SING N N 11 GLU_LSN3 CD OE1 DOUB N N 12 GLU_LSN3 CD OE2 SING N N 13 GLU_LSN3 OE2 HE2 SING N N 14 GLU_LSN3 H1 N SING N N 15 GLU_LSN3 H2 N SING N N 16 GLU_LSN3 H3 N SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLU_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)O)[C@@H]([C-]=O)[NH3+] GLU_LSN3 SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)O)C([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id GLU_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-4-carboxy-1-oxo-butan-2-yl]azanium # data_GLU_LSN3_DHE2 # _chem_comp.id GLU_LSN3_DHE2 _chem_comp.name "L-GLUTAMIC ACID-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OE2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H8 N O3" _chem_comp.mon_nstd_parent_comp_id GLU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 130.122 _chem_comp.one_letter_code E _chem_comp.three_letter_code GLU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLU_LSN3_DHE2 N N N 1 1 N N N 88.261 -7.660 -9.990 ? ? ? 1 GLU_LSN3_DHE2 CA CA C 0 1 N N S 87.744 -7.276 -11.334 ? ? ? 2 GLU_LSN3_DHE2 C C C -1 1 N N N 88.474 -6.030 -11.811 ? ? ? 3 GLU_LSN3_DHE2 O O O 0 1 N N N 88.969 -5.292 -10.943 ? ? ? 4 GLU_LSN3_DHE2 CB CB C 0 1 N N N 86.234 -7.012 -11.267 ? ? ? 5 GLU_LSN3_DHE2 CG CG C 0 1 N N N 85.437 -8.194 -10.746 ? ? ? 6 GLU_LSN3_DHE2 CD CD C 0 1 N N N 83.937 -7.944 -10.707 ? ? ? 7 GLU_LSN3_DHE2 OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 ? ? ? 8 GLU_LSN3_DHE2 OE2 OE2 O -1 1 N N N 83.260 -8.567 -9.862 ? ? ? 9 GLU_LSN3_DHE2 HA HA H 0 1 N N N 87.922 -8.110 -12.052 ? ? ? 10 GLU_LSN3_DHE2 HB2 1HB H 0 1 N N N 86.019 -6.096 -10.668 ? ? ? 11 GLU_LSN3_DHE2 HB3 2HB H 0 1 N N N 85.846 -6.680 -12.258 ? ? ? 12 GLU_LSN3_DHE2 HG2 1HG H 0 1 N N N 85.668 -9.114 -11.330 ? ? ? 13 GLU_LSN3_DHE2 HG3 2HG H 0 1 N N N 85.810 -8.511 -9.744 ? ? ? 14 GLU_LSN3_DHE2 H1 H1 H 0 1 N N N 89.257 -7.746 -10.027 ? ? ? 15 GLU_LSN3_DHE2 H2 H2 H 0 1 N N N 88.012 -6.957 -9.324 ? ? ? 16 GLU_LSN3_DHE2 H3 H3 H 0 1 N N N 87.861 -8.535 -9.717 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLU_LSN3_DHE2 N CA SING N N 1 GLU_LSN3_DHE2 CA C SING N N 2 GLU_LSN3_DHE2 CA CB SING N N 3 GLU_LSN3_DHE2 CA HA SING N N 4 GLU_LSN3_DHE2 C O DOUB N N 5 GLU_LSN3_DHE2 CB CG SING N N 6 GLU_LSN3_DHE2 CB HB2 SING N N 7 GLU_LSN3_DHE2 CB HB3 SING N N 8 GLU_LSN3_DHE2 CG CD SING N N 9 GLU_LSN3_DHE2 CG HG2 SING N N 10 GLU_LSN3_DHE2 CG HG3 SING N N 11 GLU_LSN3_DHE2 CD OE1 DOUB N N 12 GLU_LSN3_DHE2 CD OE2 SING N N 13 GLU_LSN3_DHE2 H1 N SING N N 14 GLU_LSN3_DHE2 H2 N SING N N 15 GLU_LSN3_DHE2 H3 N SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLU_LSN3_DHE2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC(=O)[O-])[C@@H]([C-]=O)[NH3+] GLU_LSN3_DHE2 SMILES OpenEye/OEToolkits 1.4.2 C(CC(=O)[O-])C([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id GLU_LSN3_DHE2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (4S)-4-azaniumyl-5-oxo-pentanoate # data_GLY # _chem_comp.id GLY _chem_comp.name GLYCINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C2 H5 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 75.067 _chem_comp.one_letter_code G _chem_comp.three_letter_code GLY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLY N N N 0 1 N N N 25.463 35.609 47.047 -0.100 -0.039 1.930 1 GLY CA CA C 0 1 N N N 25.329 37.024 46.850 0.792 -0.011 0.764 2 GLY C C C 0 1 N N N 26.081 37.335 45.572 -0.030 -0.005 -0.497 3 GLY O O O 0 1 N N N 27.024 36.627 45.222 -1.236 -0.022 -0.432 4 GLY OXT OXT O 0 1 N Y N 25.702 38.256 44.874 0.576 0.018 -1.694 5 GLY H H H 0 1 N N N 24.956 35.399 47.907 0.491 -0.042 2.748 6 GLY HN2 HN2 H 0 1 N Y N 26.431 35.287 47.054 -0.597 0.838 1.936 7 GLY HA2 1HA H 0 1 N N N 24.270 37.375 46.842 1.409 0.886 0.800 8 GLY HA3 2HA H 0 1 N N N 25.664 37.630 47.723 1.433 -0.893 0.776 9 GLY HXT HXT H 0 1 N Y N 26.173 38.451 44.072 0.048 0.022 -2.504 10 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLY N CA SING N N 1 GLY N H SING N N 2 GLY N HN2 SING N N 3 GLY CA C SING N N 4 GLY CA HA2 SING N N 5 GLY CA HA3 SING N N 6 GLY C O DOUB N N 7 GLY C OXT SING N N 8 GLY OXT HXT SING N N 9 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLY SMILES CACTVS 2.87 NCC(O)=O GLY SMILES_CANONICAL CACTVS 2.87 NCC(O)=O GLY INCHI InChi 1 InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) GLY SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C(=O)O)N GLY SMILES OpenEye/OEToolkits 1.4.2 C(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id GLY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "2-aminoethanoic acid" # data_GLY_LEO2 # _chem_comp.id GLY_LEO2 _chem_comp.name "L-GLYCINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C2 H3 N O2" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 73.051 _chem_comp.one_letter_code G _chem_comp.three_letter_code GLY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLY_LEO2 N N N -1 1 N N N 25.463 35.609 47.047 ? ? ? 1 GLY_LEO2 CA CA C 0 1 N N N 25.329 37.024 46.850 ? ? ? 2 GLY_LEO2 C C C 0 1 N N N 26.081 37.335 45.572 ? ? ? 3 GLY_LEO2 O O O 0 1 N N N 27.024 36.627 45.222 ? ? ? 4 GLY_LEO2 OXT OXT O -1 1 N Y N 25.702 38.256 44.874 ? ? ? 5 GLY_LEO2 H H H 0 1 N N N 24.956 35.399 47.907 ? ? ? 6 GLY_LEO2 HA2 1HA H 0 1 N N N 24.270 37.375 46.842 ? ? ? 7 GLY_LEO2 HA3 2HA H 0 1 N N N 25.664 37.630 47.723 ? ? ? 8 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLY_LEO2 N CA SING N N 1 GLY_LEO2 N H SING N N 2 GLY_LEO2 CA C SING N N 3 GLY_LEO2 CA HA2 SING N N 4 GLY_LEO2 CA HA3 SING N N 5 GLY_LEO2 C O DOUB N N 6 GLY_LEO2 C OXT SING N N 7 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLY_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C(=O)[O-])[NH-] GLY_LEO2 SMILES OpenEye/OEToolkits 1.4.2 C(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id GLY_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier 2-azanidylethanoate # data_GLY_LEO2H # _chem_comp.id GLY_LEO2H _chem_comp.name "L-GLYCINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C2 H4 N O2" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 74.059 _chem_comp.one_letter_code G _chem_comp.three_letter_code GLY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLY_LEO2H N N N -1 1 N N N 25.463 35.609 47.047 ? ? ? 1 GLY_LEO2H CA CA C 0 1 N N N 25.329 37.024 46.850 ? ? ? 2 GLY_LEO2H C C C 0 1 N N N 26.081 37.335 45.572 ? ? ? 3 GLY_LEO2H O O O 0 1 N N N 27.024 36.627 45.222 ? ? ? 4 GLY_LEO2H OXT OXT O 0 1 N Y N 25.702 38.256 44.874 ? ? ? 5 GLY_LEO2H H H H 0 1 N N N 24.956 35.399 47.907 ? ? ? 6 GLY_LEO2H HA2 1HA H 0 1 N N N 24.270 37.375 46.842 ? ? ? 7 GLY_LEO2H HA3 2HA H 0 1 N N N 25.664 37.630 47.723 ? ? ? 8 GLY_LEO2H HXT HXT H 0 1 N Y N 26.173 38.451 44.072 ? ? ? 9 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLY_LEO2H N CA SING N N 1 GLY_LEO2H N H SING N N 2 GLY_LEO2H CA C SING N N 3 GLY_LEO2H CA HA2 SING N N 4 GLY_LEO2H CA HA3 SING N N 5 GLY_LEO2H C O DOUB N N 6 GLY_LEO2H C OXT SING N N 7 GLY_LEO2H OXT HXT SING N N 8 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLY_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C(=O)O)[NH-] GLY_LEO2H SMILES OpenEye/OEToolkits 1.4.2 C(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id GLY_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier carboxymethylazanide # data_GLY_LFOH # _chem_comp.id GLY_LFOH _chem_comp.name "L-GLYCINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C2 H5 N O2" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 75.067 _chem_comp.one_letter_code G _chem_comp.three_letter_code GLY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLY_LFOH N N N 0 1 N N N 25.463 35.609 47.047 ? ? ? 1 GLY_LFOH CA CA C 0 1 N N N 25.329 37.024 46.850 ? ? ? 2 GLY_LFOH C C C 0 1 N N N 26.081 37.335 45.572 ? ? ? 3 GLY_LFOH O O O 0 1 N N N 27.024 36.627 45.222 ? ? ? 4 GLY_LFOH OXT OXT O 0 1 N Y N 25.702 38.256 44.874 ? ? ? 5 GLY_LFOH HA2 1HA H 0 1 N N N 24.270 37.375 46.842 ? ? ? 6 GLY_LFOH HA3 2HA H 0 1 N N N 25.664 37.630 47.723 ? ? ? 7 GLY_LFOH HXT HXT H 0 1 N Y N 26.173 38.451 44.072 ? ? ? 8 GLY_LFOH H1 H1 H 0 1 N N N 25.494 35.150 46.159 ? ? ? 9 GLY_LFOH H2 H2 H 0 1 N N N 26.307 35.421 47.549 ? ? ? 10 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLY_LFOH N CA SING N N 1 GLY_LFOH CA C SING N N 2 GLY_LFOH CA HA2 SING N N 3 GLY_LFOH CA HA3 SING N N 4 GLY_LFOH C O DOUB N N 5 GLY_LFOH C OXT SING N N 6 GLY_LFOH OXT HXT SING N N 7 GLY_LFOH H1 N SING N N 8 GLY_LFOH H2 N SING N N 9 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLY_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C(=O)O)N GLY_LFOH SMILES OpenEye/OEToolkits 1.4.2 C(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id GLY_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "2-aminoethanoic acid" # data_GLY_LFZW # _chem_comp.id GLY_LFZW _chem_comp.name "L-GLYCINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C2 H5 N O2" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 75.067 _chem_comp.one_letter_code G _chem_comp.three_letter_code GLY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLY_LFZW N N N 1 1 N N N 25.463 35.609 47.047 ? ? ? 1 GLY_LFZW CA CA C 0 1 N N N 25.329 37.024 46.850 ? ? ? 2 GLY_LFZW C C C 0 1 N N N 26.081 37.335 45.572 ? ? ? 3 GLY_LFZW O O O 0 1 N N N 27.024 36.627 45.222 ? ? ? 4 GLY_LFZW OXT OXT O -1 1 N Y N 25.702 38.256 44.874 ? ? ? 5 GLY_LFZW HA2 1HA H 0 1 N N N 24.270 37.375 46.842 ? ? ? 6 GLY_LFZW HA3 2HA H 0 1 N N N 25.664 37.630 47.723 ? ? ? 7 GLY_LFZW H1 H1 H 0 1 N N N 25.494 35.150 46.159 ? ? ? 8 GLY_LFZW H2 H2 H 0 1 N N N 26.307 35.421 47.549 ? ? ? 9 GLY_LFZW H3 H3 H 0 1 N N N 24.681 35.270 47.570 ? ? ? 10 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLY_LFZW N CA SING N N 1 GLY_LFZW CA C SING N N 2 GLY_LFZW CA HA2 SING N N 3 GLY_LFZW CA HA3 SING N N 4 GLY_LFZW C O DOUB N N 5 GLY_LFZW C OXT SING N N 6 GLY_LFZW H1 N SING N N 7 GLY_LFZW H2 N SING N N 8 GLY_LFZW H3 N SING N N 9 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLY_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(C(=O)[O-])[NH3+] GLY_LFZW SMILES OpenEye/OEToolkits 1.4.2 C(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id GLY_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier 2-azaniumylethanoate # data_GLY_LL # _chem_comp.id GLY_LL _chem_comp.name "L-GLYCINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C2 H3 N O" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 57.051 _chem_comp.one_letter_code G _chem_comp.three_letter_code GLY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLY_LL N N N -1 1 N N N 25.463 35.609 47.047 ? ? ? 1 GLY_LL CA CA C 0 1 N N N 25.329 37.024 46.850 ? ? ? 2 GLY_LL C C C -1 1 N N N 26.081 37.335 45.572 ? ? ? 3 GLY_LL O O O 0 1 N N N 27.024 36.627 45.222 ? ? ? 4 GLY_LL H H H 0 1 N N N 24.956 35.399 47.907 ? ? ? 5 GLY_LL HA2 1HA H 0 1 N N N 24.270 37.375 46.842 ? ? ? 6 GLY_LL HA3 2HA H 0 1 N N N 25.664 37.630 47.723 ? ? ? 7 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLY_LL N CA SING N N 1 GLY_LL N H SING N N 2 GLY_LL CA C SING N N 3 GLY_LL CA HA2 SING N N 4 GLY_LL CA HA3 SING N N 5 GLY_LL C O DOUB N N 6 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLY_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C-]=O)[NH-] GLY_LL SMILES OpenEye/OEToolkits 1.4.2 C([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id GLY_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier 2-oxoethylazanide # data_GLY_LSN3 # _chem_comp.id GLY_LSN3 _chem_comp.name "L-GLYCINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C2 H5 N O" _chem_comp.mon_nstd_parent_comp_id GLY _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 59.067 _chem_comp.one_letter_code G _chem_comp.three_letter_code GLY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal GLY_LSN3 N N N 1 1 N N N 25.463 35.609 47.047 ? ? ? 1 GLY_LSN3 CA CA C 0 1 N N N 25.329 37.024 46.850 ? ? ? 2 GLY_LSN3 C C C -1 1 N N N 26.081 37.335 45.572 ? ? ? 3 GLY_LSN3 O O O 0 1 N N N 27.024 36.627 45.222 ? ? ? 4 GLY_LSN3 HA2 1HA H 0 1 N N N 24.270 37.375 46.842 ? ? ? 5 GLY_LSN3 HA3 2HA H 0 1 N N N 25.664 37.630 47.723 ? ? ? 6 GLY_LSN3 H1 H1 H 0 1 N N N 25.494 35.150 46.159 ? ? ? 7 GLY_LSN3 H2 H2 H 0 1 N N N 26.307 35.421 47.549 ? ? ? 8 GLY_LSN3 H3 H3 H 0 1 N N N 24.681 35.270 47.570 ? ? ? 9 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal GLY_LSN3 N CA SING N N 1 GLY_LSN3 CA C SING N N 2 GLY_LSN3 CA HA2 SING N N 3 GLY_LSN3 CA HA3 SING N N 4 GLY_LSN3 C O DOUB N N 5 GLY_LSN3 H1 N SING N N 6 GLY_LSN3 H2 N SING N N 7 GLY_LSN3 H3 N SING N N 8 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor GLY_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C-]=O)[NH3+] GLY_LSN3 SMILES OpenEye/OEToolkits 1.4.2 C([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id GLY_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier 2-oxoethylazanium # data_HIS # _chem_comp.id HIS _chem_comp.name HISTIDINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H10 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 156.162 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS N N N 0 1 N N N 33.472 42.685 -4.610 -0.040 -1.210 0.053 1 HIS CA CA C 0 1 N N S 33.414 41.686 -5.673 1.172 -1.709 0.652 2 HIS C C C 0 1 N N N 33.773 42.279 -7.040 1.083 -3.207 0.905 3 HIS O O O 0 1 N N N 33.497 43.444 -7.337 0.040 -3.770 1.222 4 HIS CB CB C 0 1 N N N 32.005 41.080 -5.734 1.484 -0.975 1.962 5 HIS CG CG C 0 1 Y N N 31.888 39.902 -6.651 2.940 -1.060 2.353 6 HIS ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 3.380 -2.075 3.129 7 HIS CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 3.960 -0.251 2.046 8 HIS CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 4.693 -1.908 3.317 9 HIS NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 5.058 -0.801 2.662 10 HIS OXT OXT O 0 1 N Y N 34.382 41.455 -7.879 2.247 -3.882 0.744 11 HIS H H H 0 1 N N N 33.485 42.227 -3.721 -0.102 -1.155 -0.950 12 HIS HN2 HN2 H 0 1 N Y N 34.301 43.234 -4.714 -0.715 -0.741 0.634 13 HIS HA HA H 0 1 N N N 34.155 40.908 -5.439 1.965 -1.558 -0.089 14 HIS HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 1.215 0.087 1.879 15 HIS HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 0.859 -1.368 2.775 16 HIS HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 2.828 -2.838 3.511 17 HIS HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 4.108 0.647 1.479 18 HIS HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 5.340 -2.550 3.892 19 HIS HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 6.002 -0.428 2.627 20 HIS HXT HXT H 0 1 N Y N 34.553 41.905 -8.698 2.188 -4.848 0.901 21 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS N CA SING N N 1 HIS N H SING N N 2 HIS N HN2 SING N N 3 HIS CA C SING N N 4 HIS CA CB SING N N 5 HIS CA HA SING N N 6 HIS C O DOUB N N 7 HIS C OXT SING N N 8 HIS CB CG SING N N 9 HIS CB HB2 SING N N 10 HIS CB HB3 SING N N 11 HIS CG ND1 SING Y N 12 HIS CG CD2 DOUB Y N 13 HIS ND1 CE1 DOUB Y N 14 HIS ND1 HD1 SING N N 15 HIS CD2 NE2 SING Y N 16 HIS CD2 HD2 SING N N 17 HIS CE1 NE2 SING Y N 18 HIS CE1 HE1 SING N N 19 HIS NE2 HE2 SING N N 20 HIS OXT HXT SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS SMILES CACTVS 2.87 NC(Cc1c[nH]c[nH+]1)C(O)=O HIS SMILES_CANONICAL CACTVS 2.87 NC(Cc1c[nH]c[nH+]1)C(O)=O HIS INCHI InChi 1 InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1 HIS SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N HIS SMILES OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id HIS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-(1,3-dihydroimidazol-5-yl)propanoic acid" # data_HIS_LEO2 # _chem_comp.id HIS_LEO2 _chem_comp.name "L-HISTIDINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H8 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 154.147 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LEO2 N N N -1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LEO2 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LEO2 C C C 0 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LEO2 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LEO2 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LEO2 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LEO2 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LEO2 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LEO2 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LEO2 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LEO2 OXT OXT O -1 1 N Y N 34.382 41.455 -7.879 ? ? ? 11 HIS_LEO2 H H H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 12 HIS_LEO2 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 13 HIS_LEO2 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 14 HIS_LEO2 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 15 HIS_LEO2 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 ? ? ? 16 HIS_LEO2 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 17 HIS_LEO2 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 18 HIS_LEO2 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LEO2 N CA SING N N 1 HIS_LEO2 N H SING N N 2 HIS_LEO2 CA C SING N N 3 HIS_LEO2 CA CB SING N N 4 HIS_LEO2 CA HA SING N N 5 HIS_LEO2 C O DOUB N N 6 HIS_LEO2 C OXT SING N N 7 HIS_LEO2 CB CG SING N N 8 HIS_LEO2 CB HB2 SING N N 9 HIS_LEO2 CB HB3 SING N N 10 HIS_LEO2 CG ND1 SING Y N 11 HIS_LEO2 CG CD2 DOUB Y N 12 HIS_LEO2 ND1 CE1 DOUB Y N 13 HIS_LEO2 ND1 HD1 SING N N 14 HIS_LEO2 CD2 NE2 SING Y N 15 HIS_LEO2 CD2 HD2 SING N N 16 HIS_LEO2 CE1 NE2 SING Y N 17 HIS_LEO2 CE1 HE1 SING N N 18 HIS_LEO2 NE2 HE2 SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)C[C@@H](C(=O)[O-])[NH-] HIS_LEO2 SMILES OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)CC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id HIS_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-(1,3-dihydroimidazol-5-yl)propanoate # data_HIS_LEO2_DHD1 # _chem_comp.id HIS_LEO2_DHD1 _chem_comp.name "L-HISTIDINE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED ND1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H7 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 153.139 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LEO2_DHD1 N N N -1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LEO2_DHD1 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LEO2_DHD1 C C C 0 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LEO2_DHD1 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LEO2_DHD1 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LEO2_DHD1 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LEO2_DHD1 ND1 ND1 N 0 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LEO2_DHD1 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LEO2_DHD1 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LEO2_DHD1 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LEO2_DHD1 OXT OXT O -1 1 N Y N 34.382 41.455 -7.879 ? ? ? 11 HIS_LEO2_DHD1 H H H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 12 HIS_LEO2_DHD1 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 13 HIS_LEO2_DHD1 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 14 HIS_LEO2_DHD1 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 15 HIS_LEO2_DHD1 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 16 HIS_LEO2_DHD1 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 17 HIS_LEO2_DHD1 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 ? ? ? 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LEO2_DHD1 N CA SING N N 1 HIS_LEO2_DHD1 N H SING N N 2 HIS_LEO2_DHD1 CA C SING N N 3 HIS_LEO2_DHD1 CA CB SING N N 4 HIS_LEO2_DHD1 CA HA SING N N 5 HIS_LEO2_DHD1 C O DOUB N N 6 HIS_LEO2_DHD1 C OXT SING N N 7 HIS_LEO2_DHD1 CB CG SING N N 8 HIS_LEO2_DHD1 CB HB2 SING N N 9 HIS_LEO2_DHD1 CB HB3 SING N N 10 HIS_LEO2_DHD1 CG ND1 SING Y N 11 HIS_LEO2_DHD1 CG CD2 DOUB Y N 12 HIS_LEO2_DHD1 ND1 CE1 DOUB Y N 13 HIS_LEO2_DHD1 CD2 NE2 SING Y N 14 HIS_LEO2_DHD1 CD2 HD2 SING N N 15 HIS_LEO2_DHD1 CE1 NE2 SING Y N 16 HIS_LEO2_DHD1 CE1 HE1 SING N N 17 HIS_LEO2_DHD1 NE2 HE2 SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LEO2_DHD1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c(nc[nH]1)C[C@@H](C(=O)[O-])[NH-] HIS_LEO2_DHD1 SMILES OpenEye/OEToolkits 1.4.2 c1c(nc[nH]1)CC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id HIS_LEO2_DHD1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-(1H-imidazol-4-yl)propanoate # data_HIS_LEO2_DHE2 # _chem_comp.id HIS_LEO2_DHE2 _chem_comp.name "L-HISTIDINE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NE2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H7 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 153.139 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LEO2_DHE2 N N N -1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LEO2_DHE2 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LEO2_DHE2 C C C 0 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LEO2_DHE2 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LEO2_DHE2 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LEO2_DHE2 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LEO2_DHE2 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LEO2_DHE2 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LEO2_DHE2 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LEO2_DHE2 NE2 NE2 N -1 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LEO2_DHE2 OXT OXT O -1 1 N Y N 34.382 41.455 -7.879 ? ? ? 11 HIS_LEO2_DHE2 H H H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 12 HIS_LEO2_DHE2 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 13 HIS_LEO2_DHE2 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 14 HIS_LEO2_DHE2 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 15 HIS_LEO2_DHE2 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 ? ? ? 16 HIS_LEO2_DHE2 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 17 HIS_LEO2_DHE2 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LEO2_DHE2 N CA SING N N 1 HIS_LEO2_DHE2 N H SING N N 2 HIS_LEO2_DHE2 CA C SING N N 3 HIS_LEO2_DHE2 CA CB SING N N 4 HIS_LEO2_DHE2 CA HA SING N N 5 HIS_LEO2_DHE2 C O DOUB N N 6 HIS_LEO2_DHE2 C OXT SING N N 7 HIS_LEO2_DHE2 CB CG SING N N 8 HIS_LEO2_DHE2 CB HB2 SING N N 9 HIS_LEO2_DHE2 CB HB3 SING N N 10 HIS_LEO2_DHE2 CG ND1 SING Y N 11 HIS_LEO2_DHE2 CG CD2 DOUB Y N 12 HIS_LEO2_DHE2 ND1 CE1 DOUB Y N 13 HIS_LEO2_DHE2 ND1 HD1 SING N N 14 HIS_LEO2_DHE2 CD2 NE2 SING Y N 15 HIS_LEO2_DHE2 CD2 HD2 SING N N 16 HIS_LEO2_DHE2 CE1 NE2 SING Y N 17 HIS_LEO2_DHE2 CE1 HE1 SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LEO2_DHE2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c([nH+]c[n-]1)C[C@@H](C(=O)[O-])[NH-] HIS_LEO2_DHE2 SMILES OpenEye/OEToolkits 1.4.2 c1c([nH+]c[n-]1)CC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id HIS_LEO2_DHE2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-(1H-imidazol-5-yl)propanoate # data_HIS_LEO2H # _chem_comp.id HIS_LEO2H _chem_comp.name "L-HISTIDINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H9 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 155.155 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LEO2H N N N -1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LEO2H CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LEO2H C C C 0 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LEO2H O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LEO2H CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LEO2H CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LEO2H ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LEO2H CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LEO2H CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LEO2H NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LEO2H OXT OXT O 0 1 N Y N 34.382 41.455 -7.879 ? ? ? 11 HIS_LEO2H H H H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 12 HIS_LEO2H HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 13 HIS_LEO2H HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 14 HIS_LEO2H HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 15 HIS_LEO2H HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 ? ? ? 16 HIS_LEO2H HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 17 HIS_LEO2H HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 18 HIS_LEO2H HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 ? ? ? 19 HIS_LEO2H HXT HXT H 0 1 N Y N 34.553 41.905 -8.698 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LEO2H N CA SING N N 1 HIS_LEO2H N H SING N N 2 HIS_LEO2H CA C SING N N 3 HIS_LEO2H CA CB SING N N 4 HIS_LEO2H CA HA SING N N 5 HIS_LEO2H C O DOUB N N 6 HIS_LEO2H C OXT SING N N 7 HIS_LEO2H CB CG SING N N 8 HIS_LEO2H CB HB2 SING N N 9 HIS_LEO2H CB HB3 SING N N 10 HIS_LEO2H CG ND1 SING Y N 11 HIS_LEO2H CG CD2 DOUB Y N 12 HIS_LEO2H ND1 CE1 DOUB Y N 13 HIS_LEO2H ND1 HD1 SING N N 14 HIS_LEO2H CD2 NE2 SING Y N 15 HIS_LEO2H CD2 HD2 SING N N 16 HIS_LEO2H CE1 NE2 SING Y N 17 HIS_LEO2H CE1 HE1 SING N N 18 HIS_LEO2H NE2 HE2 SING N N 19 HIS_LEO2H OXT HXT SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)C[C@@H](C(=O)O)[NH-] HIS_LEO2H SMILES OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)CC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id HIS_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxy-2-(1,3-dihydroimidazol-5-yl)ethyl]azanide # data_HIS_LEO2H_DHD1 # _chem_comp.id HIS_LEO2H_DHD1 _chem_comp.name "L-HISTIDINE-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED ND1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H8 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 154.147 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LEO2H_DHD1 N N N -1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LEO2H_DHD1 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LEO2H_DHD1 C C C 0 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LEO2H_DHD1 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LEO2H_DHD1 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LEO2H_DHD1 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LEO2H_DHD1 ND1 ND1 N 0 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LEO2H_DHD1 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LEO2H_DHD1 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LEO2H_DHD1 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LEO2H_DHD1 OXT OXT O 0 1 N Y N 34.382 41.455 -7.879 ? ? ? 11 HIS_LEO2H_DHD1 H H H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 12 HIS_LEO2H_DHD1 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 13 HIS_LEO2H_DHD1 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 14 HIS_LEO2H_DHD1 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 15 HIS_LEO2H_DHD1 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 16 HIS_LEO2H_DHD1 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 17 HIS_LEO2H_DHD1 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 ? ? ? 18 HIS_LEO2H_DHD1 HXT HXT H 0 1 N Y N 34.553 41.905 -8.698 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LEO2H_DHD1 N CA SING N N 1 HIS_LEO2H_DHD1 N H SING N N 2 HIS_LEO2H_DHD1 CA C SING N N 3 HIS_LEO2H_DHD1 CA CB SING N N 4 HIS_LEO2H_DHD1 CA HA SING N N 5 HIS_LEO2H_DHD1 C O DOUB N N 6 HIS_LEO2H_DHD1 C OXT SING N N 7 HIS_LEO2H_DHD1 CB CG SING N N 8 HIS_LEO2H_DHD1 CB HB2 SING N N 9 HIS_LEO2H_DHD1 CB HB3 SING N N 10 HIS_LEO2H_DHD1 CG ND1 SING Y N 11 HIS_LEO2H_DHD1 CG CD2 DOUB Y N 12 HIS_LEO2H_DHD1 ND1 CE1 DOUB Y N 13 HIS_LEO2H_DHD1 CD2 NE2 SING Y N 14 HIS_LEO2H_DHD1 CD2 HD2 SING N N 15 HIS_LEO2H_DHD1 CE1 NE2 SING Y N 16 HIS_LEO2H_DHD1 CE1 HE1 SING N N 17 HIS_LEO2H_DHD1 NE2 HE2 SING N N 18 HIS_LEO2H_DHD1 OXT HXT SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LEO2H_DHD1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c(nc[nH]1)C[C@@H](C(=O)O)[NH-] HIS_LEO2H_DHD1 SMILES OpenEye/OEToolkits 1.4.2 c1c(nc[nH]1)CC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id HIS_LEO2H_DHD1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]azanide # data_HIS_LEO2H_DHE2 # _chem_comp.id HIS_LEO2H_DHE2 _chem_comp.name "L-HISTIDINE-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NE2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H8 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 154.147 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LEO2H_DHE2 N N N -1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LEO2H_DHE2 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LEO2H_DHE2 C C C 0 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LEO2H_DHE2 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LEO2H_DHE2 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LEO2H_DHE2 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LEO2H_DHE2 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LEO2H_DHE2 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LEO2H_DHE2 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LEO2H_DHE2 NE2 NE2 N -1 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LEO2H_DHE2 OXT OXT O 0 1 N Y N 34.382 41.455 -7.879 ? ? ? 11 HIS_LEO2H_DHE2 H H H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 12 HIS_LEO2H_DHE2 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 13 HIS_LEO2H_DHE2 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 14 HIS_LEO2H_DHE2 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 15 HIS_LEO2H_DHE2 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 ? ? ? 16 HIS_LEO2H_DHE2 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 17 HIS_LEO2H_DHE2 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 18 HIS_LEO2H_DHE2 HXT HXT H 0 1 N Y N 34.553 41.905 -8.698 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LEO2H_DHE2 N CA SING N N 1 HIS_LEO2H_DHE2 N H SING N N 2 HIS_LEO2H_DHE2 CA C SING N N 3 HIS_LEO2H_DHE2 CA CB SING N N 4 HIS_LEO2H_DHE2 CA HA SING N N 5 HIS_LEO2H_DHE2 C O DOUB N N 6 HIS_LEO2H_DHE2 C OXT SING N N 7 HIS_LEO2H_DHE2 CB CG SING N N 8 HIS_LEO2H_DHE2 CB HB2 SING N N 9 HIS_LEO2H_DHE2 CB HB3 SING N N 10 HIS_LEO2H_DHE2 CG ND1 SING Y N 11 HIS_LEO2H_DHE2 CG CD2 DOUB Y N 12 HIS_LEO2H_DHE2 ND1 CE1 DOUB Y N 13 HIS_LEO2H_DHE2 ND1 HD1 SING N N 14 HIS_LEO2H_DHE2 CD2 NE2 SING Y N 15 HIS_LEO2H_DHE2 CD2 HD2 SING N N 16 HIS_LEO2H_DHE2 CE1 NE2 SING Y N 17 HIS_LEO2H_DHE2 CE1 HE1 SING N N 18 HIS_LEO2H_DHE2 OXT HXT SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LEO2H_DHE2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c([nH+]c[n-]1)C[C@@H](C(=O)O)[NH-] HIS_LEO2H_DHE2 SMILES OpenEye/OEToolkits 1.4.2 c1c([nH+]c[n-]1)CC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id HIS_LEO2H_DHE2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanide # data_HIS_LFOH # _chem_comp.id HIS_LFOH _chem_comp.name "L-HISTIDINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H10 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 156.162 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LFOH N N N 0 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LFOH CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LFOH C C C 0 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LFOH O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LFOH CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LFOH CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LFOH ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LFOH CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LFOH CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LFOH NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LFOH OXT OXT O 0 1 N Y N 34.382 41.455 -7.879 ? ? ? 11 HIS_LFOH HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 12 HIS_LFOH HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 13 HIS_LFOH HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 14 HIS_LFOH HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 ? ? ? 15 HIS_LFOH HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 16 HIS_LFOH HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 17 HIS_LFOH HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 ? ? ? 18 HIS_LFOH HXT HXT H 0 1 N Y N 34.553 41.905 -8.698 ? ? ? 19 HIS_LFOH H1 H1 H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 20 HIS_LFOH H2 H2 H 0 1 N N N 34.301 43.234 -4.714 ? ? ? 21 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LFOH N CA SING N N 1 HIS_LFOH CA C SING N N 2 HIS_LFOH CA CB SING N N 3 HIS_LFOH CA HA SING N N 4 HIS_LFOH C O DOUB N N 5 HIS_LFOH C OXT SING N N 6 HIS_LFOH CB CG SING N N 7 HIS_LFOH CB HB2 SING N N 8 HIS_LFOH CB HB3 SING N N 9 HIS_LFOH CG ND1 SING Y N 10 HIS_LFOH CG CD2 DOUB Y N 11 HIS_LFOH ND1 CE1 DOUB Y N 12 HIS_LFOH ND1 HD1 SING N N 13 HIS_LFOH CD2 NE2 SING Y N 14 HIS_LFOH CD2 HD2 SING N N 15 HIS_LFOH CE1 NE2 SING Y N 16 HIS_LFOH CE1 HE1 SING N N 17 HIS_LFOH NE2 HE2 SING N N 18 HIS_LFOH OXT HXT SING N N 19 HIS_LFOH H1 N SING N N 20 HIS_LFOH H2 N SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N HIS_LFOH SMILES OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id HIS_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-(1,3-dihydroimidazol-5-yl)propanoic acid" # data_HIS_LFOH_DHD1 # _chem_comp.id HIS_LFOH_DHD1 _chem_comp.name "L-HISTIDINE-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED ND1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H9 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 155.155 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LFOH_DHD1 N N N 0 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LFOH_DHD1 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LFOH_DHD1 C C C 0 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LFOH_DHD1 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LFOH_DHD1 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LFOH_DHD1 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LFOH_DHD1 ND1 ND1 N 0 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LFOH_DHD1 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LFOH_DHD1 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LFOH_DHD1 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LFOH_DHD1 OXT OXT O 0 1 N Y N 34.382 41.455 -7.879 ? ? ? 11 HIS_LFOH_DHD1 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 12 HIS_LFOH_DHD1 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 13 HIS_LFOH_DHD1 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 14 HIS_LFOH_DHD1 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 15 HIS_LFOH_DHD1 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 16 HIS_LFOH_DHD1 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 ? ? ? 17 HIS_LFOH_DHD1 HXT HXT H 0 1 N Y N 34.553 41.905 -8.698 ? ? ? 18 HIS_LFOH_DHD1 H1 H1 H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 19 HIS_LFOH_DHD1 H2 H2 H 0 1 N N N 34.301 43.234 -4.714 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LFOH_DHD1 N CA SING N N 1 HIS_LFOH_DHD1 CA C SING N N 2 HIS_LFOH_DHD1 CA CB SING N N 3 HIS_LFOH_DHD1 CA HA SING N N 4 HIS_LFOH_DHD1 C O DOUB N N 5 HIS_LFOH_DHD1 C OXT SING N N 6 HIS_LFOH_DHD1 CB CG SING N N 7 HIS_LFOH_DHD1 CB HB2 SING N N 8 HIS_LFOH_DHD1 CB HB3 SING N N 9 HIS_LFOH_DHD1 CG ND1 SING Y N 10 HIS_LFOH_DHD1 CG CD2 DOUB Y N 11 HIS_LFOH_DHD1 ND1 CE1 DOUB Y N 12 HIS_LFOH_DHD1 CD2 NE2 SING Y N 13 HIS_LFOH_DHD1 CD2 HD2 SING N N 14 HIS_LFOH_DHD1 CE1 NE2 SING Y N 15 HIS_LFOH_DHD1 CE1 HE1 SING N N 16 HIS_LFOH_DHD1 NE2 HE2 SING N N 17 HIS_LFOH_DHD1 OXT HXT SING N N 18 HIS_LFOH_DHD1 H1 N SING N N 19 HIS_LFOH_DHD1 H2 N SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LFOH_DHD1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c(nc[nH]1)C[C@@H](C(=O)O)N HIS_LFOH_DHD1 SMILES OpenEye/OEToolkits 1.4.2 c1c(nc[nH]1)CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id HIS_LFOH_DHD1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid" # data_HIS_LFOH_DHE2 # _chem_comp.id HIS_LFOH_DHE2 _chem_comp.name "L-HISTIDINE-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED NE2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H9 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 155.155 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LFOH_DHE2 N N N 0 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LFOH_DHE2 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LFOH_DHE2 C C C 0 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LFOH_DHE2 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LFOH_DHE2 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LFOH_DHE2 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LFOH_DHE2 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LFOH_DHE2 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LFOH_DHE2 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LFOH_DHE2 NE2 NE2 N -1 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LFOH_DHE2 OXT OXT O 0 1 N Y N 34.382 41.455 -7.879 ? ? ? 11 HIS_LFOH_DHE2 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 12 HIS_LFOH_DHE2 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 13 HIS_LFOH_DHE2 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 14 HIS_LFOH_DHE2 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 ? ? ? 15 HIS_LFOH_DHE2 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 16 HIS_LFOH_DHE2 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 17 HIS_LFOH_DHE2 HXT HXT H 0 1 N Y N 34.553 41.905 -8.698 ? ? ? 18 HIS_LFOH_DHE2 H1 H1 H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 19 HIS_LFOH_DHE2 H2 H2 H 0 1 N N N 34.301 43.234 -4.714 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LFOH_DHE2 N CA SING N N 1 HIS_LFOH_DHE2 CA C SING N N 2 HIS_LFOH_DHE2 CA CB SING N N 3 HIS_LFOH_DHE2 CA HA SING N N 4 HIS_LFOH_DHE2 C O DOUB N N 5 HIS_LFOH_DHE2 C OXT SING N N 6 HIS_LFOH_DHE2 CB CG SING N N 7 HIS_LFOH_DHE2 CB HB2 SING N N 8 HIS_LFOH_DHE2 CB HB3 SING N N 9 HIS_LFOH_DHE2 CG ND1 SING Y N 10 HIS_LFOH_DHE2 CG CD2 DOUB Y N 11 HIS_LFOH_DHE2 ND1 CE1 DOUB Y N 12 HIS_LFOH_DHE2 ND1 HD1 SING N N 13 HIS_LFOH_DHE2 CD2 NE2 SING Y N 14 HIS_LFOH_DHE2 CD2 HD2 SING N N 15 HIS_LFOH_DHE2 CE1 NE2 SING Y N 16 HIS_LFOH_DHE2 CE1 HE1 SING N N 17 HIS_LFOH_DHE2 OXT HXT SING N N 18 HIS_LFOH_DHE2 H1 N SING N N 19 HIS_LFOH_DHE2 H2 N SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LFOH_DHE2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c([nH+]c[n-]1)C[C@@H](C(=O)O)N HIS_LFOH_DHE2 SMILES OpenEye/OEToolkits 1.4.2 c1c([nH+]c[n-]1)CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id HIS_LFOH_DHE2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid" # data_HIS_LFZW # _chem_comp.id HIS_LFZW _chem_comp.name "L-HISTIDINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H10 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 156.162 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LFZW N N N 1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LFZW CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LFZW C C C 0 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LFZW O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LFZW CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LFZW CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LFZW ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LFZW CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LFZW CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LFZW NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LFZW OXT OXT O -1 1 N Y N 34.382 41.455 -7.879 ? ? ? 11 HIS_LFZW HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 12 HIS_LFZW HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 13 HIS_LFZW HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 14 HIS_LFZW HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 ? ? ? 15 HIS_LFZW HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 16 HIS_LFZW HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 17 HIS_LFZW HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 ? ? ? 18 HIS_LFZW H1 H1 H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 19 HIS_LFZW H2 H2 H 0 1 N N N 34.301 43.234 -4.714 ? ? ? 20 HIS_LFZW H3 H3 H 0 1 N N N 32.669 43.279 -4.667 ? ? ? 21 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LFZW N CA SING N N 1 HIS_LFZW CA C SING N N 2 HIS_LFZW CA CB SING N N 3 HIS_LFZW CA HA SING N N 4 HIS_LFZW C O DOUB N N 5 HIS_LFZW C OXT SING N N 6 HIS_LFZW CB CG SING N N 7 HIS_LFZW CB HB2 SING N N 8 HIS_LFZW CB HB3 SING N N 9 HIS_LFZW CG ND1 SING Y N 10 HIS_LFZW CG CD2 DOUB Y N 11 HIS_LFZW ND1 CE1 DOUB Y N 12 HIS_LFZW ND1 HD1 SING N N 13 HIS_LFZW CD2 NE2 SING Y N 14 HIS_LFZW CD2 HD2 SING N N 15 HIS_LFZW CE1 NE2 SING Y N 16 HIS_LFZW CE1 HE1 SING N N 17 HIS_LFZW NE2 HE2 SING N N 18 HIS_LFZW H1 N SING N N 19 HIS_LFZW H2 N SING N N 20 HIS_LFZW H3 N SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)C[C@@H](C(=O)[O-])[NH3+] HIS_LFZW SMILES OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)CC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id HIS_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-(1,3-dihydroimidazol-5-yl)propanoate # data_HIS_LFZW_DHD1 # _chem_comp.id HIS_LFZW_DHD1 _chem_comp.name "L-HISTIDINE-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED ND1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H9 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 155.155 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LFZW_DHD1 N N N 1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LFZW_DHD1 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LFZW_DHD1 C C C 0 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LFZW_DHD1 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LFZW_DHD1 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LFZW_DHD1 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LFZW_DHD1 ND1 ND1 N 0 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LFZW_DHD1 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LFZW_DHD1 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LFZW_DHD1 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LFZW_DHD1 OXT OXT O -1 1 N Y N 34.382 41.455 -7.879 ? ? ? 11 HIS_LFZW_DHD1 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 12 HIS_LFZW_DHD1 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 13 HIS_LFZW_DHD1 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 14 HIS_LFZW_DHD1 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 15 HIS_LFZW_DHD1 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 16 HIS_LFZW_DHD1 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 ? ? ? 17 HIS_LFZW_DHD1 H1 H1 H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 18 HIS_LFZW_DHD1 H2 H2 H 0 1 N N N 34.301 43.234 -4.714 ? ? ? 19 HIS_LFZW_DHD1 H3 H3 H 0 1 N N N 32.669 43.279 -4.667 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LFZW_DHD1 N CA SING N N 1 HIS_LFZW_DHD1 CA C SING N N 2 HIS_LFZW_DHD1 CA CB SING N N 3 HIS_LFZW_DHD1 CA HA SING N N 4 HIS_LFZW_DHD1 C O DOUB N N 5 HIS_LFZW_DHD1 C OXT SING N N 6 HIS_LFZW_DHD1 CB CG SING N N 7 HIS_LFZW_DHD1 CB HB2 SING N N 8 HIS_LFZW_DHD1 CB HB3 SING N N 9 HIS_LFZW_DHD1 CG ND1 SING Y N 10 HIS_LFZW_DHD1 CG CD2 DOUB Y N 11 HIS_LFZW_DHD1 ND1 CE1 DOUB Y N 12 HIS_LFZW_DHD1 CD2 NE2 SING Y N 13 HIS_LFZW_DHD1 CD2 HD2 SING N N 14 HIS_LFZW_DHD1 CE1 NE2 SING Y N 15 HIS_LFZW_DHD1 CE1 HE1 SING N N 16 HIS_LFZW_DHD1 NE2 HE2 SING N N 17 HIS_LFZW_DHD1 H1 N SING N N 18 HIS_LFZW_DHD1 H2 N SING N N 19 HIS_LFZW_DHD1 H3 N SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LFZW_DHD1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c(nc[nH]1)C[C@@H](C(=O)[O-])[NH3+] HIS_LFZW_DHD1 SMILES OpenEye/OEToolkits 1.4.2 c1c(nc[nH]1)CC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id HIS_LFZW_DHD1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-(1H-imidazol-4-yl)propanoate # data_HIS_LFZW_DHE2 # _chem_comp.id HIS_LFZW_DHE2 _chem_comp.name "L-HISTIDINE-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED NE2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H9 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 155.155 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LFZW_DHE2 N N N 1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LFZW_DHE2 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LFZW_DHE2 C C C 0 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LFZW_DHE2 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LFZW_DHE2 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LFZW_DHE2 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LFZW_DHE2 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LFZW_DHE2 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LFZW_DHE2 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LFZW_DHE2 NE2 NE2 N -1 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LFZW_DHE2 OXT OXT O -1 1 N Y N 34.382 41.455 -7.879 ? ? ? 11 HIS_LFZW_DHE2 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 12 HIS_LFZW_DHE2 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 13 HIS_LFZW_DHE2 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 14 HIS_LFZW_DHE2 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 ? ? ? 15 HIS_LFZW_DHE2 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 16 HIS_LFZW_DHE2 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 17 HIS_LFZW_DHE2 H1 H1 H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 18 HIS_LFZW_DHE2 H2 H2 H 0 1 N N N 34.301 43.234 -4.714 ? ? ? 19 HIS_LFZW_DHE2 H3 H3 H 0 1 N N N 32.669 43.279 -4.667 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LFZW_DHE2 N CA SING N N 1 HIS_LFZW_DHE2 CA C SING N N 2 HIS_LFZW_DHE2 CA CB SING N N 3 HIS_LFZW_DHE2 CA HA SING N N 4 HIS_LFZW_DHE2 C O DOUB N N 5 HIS_LFZW_DHE2 C OXT SING N N 6 HIS_LFZW_DHE2 CB CG SING N N 7 HIS_LFZW_DHE2 CB HB2 SING N N 8 HIS_LFZW_DHE2 CB HB3 SING N N 9 HIS_LFZW_DHE2 CG ND1 SING Y N 10 HIS_LFZW_DHE2 CG CD2 DOUB Y N 11 HIS_LFZW_DHE2 ND1 CE1 DOUB Y N 12 HIS_LFZW_DHE2 ND1 HD1 SING N N 13 HIS_LFZW_DHE2 CD2 NE2 SING Y N 14 HIS_LFZW_DHE2 CD2 HD2 SING N N 15 HIS_LFZW_DHE2 CE1 NE2 SING Y N 16 HIS_LFZW_DHE2 CE1 HE1 SING N N 17 HIS_LFZW_DHE2 H1 N SING N N 18 HIS_LFZW_DHE2 H2 N SING N N 19 HIS_LFZW_DHE2 H3 N SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LFZW_DHE2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c([nH+]c[n-]1)C[C@@H](C(=O)[O-])[NH3+] HIS_LFZW_DHE2 SMILES OpenEye/OEToolkits 1.4.2 c1c([nH+]c[n-]1)CC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id HIS_LFZW_DHE2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoate # data_HIS_LL # _chem_comp.id HIS_LL _chem_comp.name "L-HISTIDINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H8 N3 O" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 138.147 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LL N N N -1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LL CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LL C C C -1 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LL O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LL CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LL CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LL ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LL CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LL CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LL NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LL H H H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 11 HIS_LL HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 12 HIS_LL HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 13 HIS_LL HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 14 HIS_LL HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 ? ? ? 15 HIS_LL HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 16 HIS_LL HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 17 HIS_LL HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 ? ? ? 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LL N CA SING N N 1 HIS_LL N H SING N N 2 HIS_LL CA C SING N N 3 HIS_LL CA CB SING N N 4 HIS_LL CA HA SING N N 5 HIS_LL C O DOUB N N 6 HIS_LL CB CG SING N N 7 HIS_LL CB HB2 SING N N 8 HIS_LL CB HB3 SING N N 9 HIS_LL CG ND1 SING Y N 10 HIS_LL CG CD2 DOUB Y N 11 HIS_LL ND1 CE1 DOUB Y N 12 HIS_LL ND1 HD1 SING N N 13 HIS_LL CD2 NE2 SING Y N 14 HIS_LL CD2 HD2 SING N N 15 HIS_LL CE1 NE2 SING Y N 16 HIS_LL CE1 HE1 SING N N 17 HIS_LL NE2 HE2 SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)C[C@@H]([C-]=O)[NH-] HIS_LL SMILES OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)CC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id HIS_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-(1,3-dihydroimidazol-5-yl)-3-oxo-propan-2-yl]azanide # data_HIS_LL_DHD1 # _chem_comp.id HIS_LL_DHD1 _chem_comp.name "L-HISTIDINE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED ND1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H7 N3 O" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 137.139 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LL_DHD1 N N N -1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LL_DHD1 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LL_DHD1 C C C -1 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LL_DHD1 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LL_DHD1 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LL_DHD1 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LL_DHD1 ND1 ND1 N 0 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LL_DHD1 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LL_DHD1 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LL_DHD1 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LL_DHD1 H H H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 11 HIS_LL_DHD1 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 12 HIS_LL_DHD1 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 13 HIS_LL_DHD1 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 14 HIS_LL_DHD1 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 15 HIS_LL_DHD1 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 16 HIS_LL_DHD1 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LL_DHD1 N CA SING N N 1 HIS_LL_DHD1 N H SING N N 2 HIS_LL_DHD1 CA C SING N N 3 HIS_LL_DHD1 CA CB SING N N 4 HIS_LL_DHD1 CA HA SING N N 5 HIS_LL_DHD1 C O DOUB N N 6 HIS_LL_DHD1 CB CG SING N N 7 HIS_LL_DHD1 CB HB2 SING N N 8 HIS_LL_DHD1 CB HB3 SING N N 9 HIS_LL_DHD1 CG ND1 SING Y N 10 HIS_LL_DHD1 CG CD2 DOUB Y N 11 HIS_LL_DHD1 ND1 CE1 DOUB Y N 12 HIS_LL_DHD1 CD2 NE2 SING Y N 13 HIS_LL_DHD1 CD2 HD2 SING N N 14 HIS_LL_DHD1 CE1 NE2 SING Y N 15 HIS_LL_DHD1 CE1 HE1 SING N N 16 HIS_LL_DHD1 NE2 HE2 SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LL_DHD1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c(nc[nH]1)C[C@@H]([C-]=O)[NH-] HIS_LL_DHD1 SMILES OpenEye/OEToolkits 1.4.2 c1c(nc[nH]1)CC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id HIS_LL_DHD1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-(1H-imidazol-4-yl)-3-oxo-propan-2-yl]azanide # data_HIS_LL_DHE2 # _chem_comp.id HIS_LL_DHE2 _chem_comp.name "L-HISTIDINE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NE2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H7 N3 O" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 137.139 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LL_DHE2 N N N -1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LL_DHE2 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LL_DHE2 C C C -1 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LL_DHE2 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LL_DHE2 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LL_DHE2 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LL_DHE2 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LL_DHE2 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LL_DHE2 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LL_DHE2 NE2 NE2 N -1 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LL_DHE2 H H H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 11 HIS_LL_DHE2 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 12 HIS_LL_DHE2 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 13 HIS_LL_DHE2 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 14 HIS_LL_DHE2 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 ? ? ? 15 HIS_LL_DHE2 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 16 HIS_LL_DHE2 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LL_DHE2 N CA SING N N 1 HIS_LL_DHE2 N H SING N N 2 HIS_LL_DHE2 CA C SING N N 3 HIS_LL_DHE2 CA CB SING N N 4 HIS_LL_DHE2 CA HA SING N N 5 HIS_LL_DHE2 C O DOUB N N 6 HIS_LL_DHE2 CB CG SING N N 7 HIS_LL_DHE2 CB HB2 SING N N 8 HIS_LL_DHE2 CB HB3 SING N N 9 HIS_LL_DHE2 CG ND1 SING Y N 10 HIS_LL_DHE2 CG CD2 DOUB Y N 11 HIS_LL_DHE2 ND1 CE1 DOUB Y N 12 HIS_LL_DHE2 ND1 HD1 SING N N 13 HIS_LL_DHE2 CD2 NE2 SING Y N 14 HIS_LL_DHE2 CD2 HD2 SING N N 15 HIS_LL_DHE2 CE1 NE2 SING Y N 16 HIS_LL_DHE2 CE1 HE1 SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LL_DHE2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c([nH+]c[n-]1)C[C@@H]([C-]=O)[NH-] HIS_LL_DHE2 SMILES OpenEye/OEToolkits 1.4.2 c1c([nH+]c[n-]1)CC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id HIS_LL_DHE2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-(1H-imidazol-5-yl)-3-oxo-propan-2-yl]azanide # data_HIS_LSN3 # _chem_comp.id HIS_LSN3 _chem_comp.name "L-HISTIDINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H10 N3 O" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 140.163 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LSN3 N N N 1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LSN3 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LSN3 C C C -1 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LSN3 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LSN3 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LSN3 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LSN3 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LSN3 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LSN3 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LSN3 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LSN3 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 11 HIS_LSN3 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 12 HIS_LSN3 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 13 HIS_LSN3 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 ? ? ? 14 HIS_LSN3 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 15 HIS_LSN3 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 16 HIS_LSN3 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 ? ? ? 17 HIS_LSN3 H1 H1 H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 18 HIS_LSN3 H2 H2 H 0 1 N N N 34.301 43.234 -4.714 ? ? ? 19 HIS_LSN3 H3 H3 H 0 1 N N N 32.669 43.279 -4.667 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LSN3 N CA SING N N 1 HIS_LSN3 CA C SING N N 2 HIS_LSN3 CA CB SING N N 3 HIS_LSN3 CA HA SING N N 4 HIS_LSN3 C O DOUB N N 5 HIS_LSN3 CB CG SING N N 6 HIS_LSN3 CB HB2 SING N N 7 HIS_LSN3 CB HB3 SING N N 8 HIS_LSN3 CG ND1 SING Y N 9 HIS_LSN3 CG CD2 DOUB Y N 10 HIS_LSN3 ND1 CE1 DOUB Y N 11 HIS_LSN3 ND1 HD1 SING N N 12 HIS_LSN3 CD2 NE2 SING Y N 13 HIS_LSN3 CD2 HD2 SING N N 14 HIS_LSN3 CE1 NE2 SING Y N 15 HIS_LSN3 CE1 HE1 SING N N 16 HIS_LSN3 NE2 HE2 SING N N 17 HIS_LSN3 H1 N SING N N 18 HIS_LSN3 H2 N SING N N 19 HIS_LSN3 H3 N SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)C[C@@H]([C-]=O)[NH3+] HIS_LSN3 SMILES OpenEye/OEToolkits 1.4.2 c1c([nH+]c[nH]1)CC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id HIS_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-(1,3-dihydroimidazol-5-yl)-3-oxo-propan-2-yl]azanium # data_HIS_LSN3_DHD1 # _chem_comp.id HIS_LSN3_DHD1 _chem_comp.name "L-HISTIDINE-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED ND1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H9 N3 O" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 139.155 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LSN3_DHD1 N N N 1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LSN3_DHD1 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LSN3_DHD1 C C C -1 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LSN3_DHD1 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LSN3_DHD1 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LSN3_DHD1 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LSN3_DHD1 ND1 ND1 N 0 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LSN3_DHD1 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LSN3_DHD1 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LSN3_DHD1 NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LSN3_DHD1 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 11 HIS_LSN3_DHD1 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 12 HIS_LSN3_DHD1 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 13 HIS_LSN3_DHD1 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 14 HIS_LSN3_DHD1 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 15 HIS_LSN3_DHD1 HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 ? ? ? 16 HIS_LSN3_DHD1 H1 H1 H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 17 HIS_LSN3_DHD1 H2 H2 H 0 1 N N N 34.301 43.234 -4.714 ? ? ? 18 HIS_LSN3_DHD1 H3 H3 H 0 1 N N N 32.669 43.279 -4.667 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LSN3_DHD1 N CA SING N N 1 HIS_LSN3_DHD1 CA C SING N N 2 HIS_LSN3_DHD1 CA CB SING N N 3 HIS_LSN3_DHD1 CA HA SING N N 4 HIS_LSN3_DHD1 C O DOUB N N 5 HIS_LSN3_DHD1 CB CG SING N N 6 HIS_LSN3_DHD1 CB HB2 SING N N 7 HIS_LSN3_DHD1 CB HB3 SING N N 8 HIS_LSN3_DHD1 CG ND1 SING Y N 9 HIS_LSN3_DHD1 CG CD2 DOUB Y N 10 HIS_LSN3_DHD1 ND1 CE1 DOUB Y N 11 HIS_LSN3_DHD1 CD2 NE2 SING Y N 12 HIS_LSN3_DHD1 CD2 HD2 SING N N 13 HIS_LSN3_DHD1 CE1 NE2 SING Y N 14 HIS_LSN3_DHD1 CE1 HE1 SING N N 15 HIS_LSN3_DHD1 NE2 HE2 SING N N 16 HIS_LSN3_DHD1 H1 N SING N N 17 HIS_LSN3_DHD1 H2 N SING N N 18 HIS_LSN3_DHD1 H3 N SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LSN3_DHD1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c(nc[nH]1)C[C@@H]([C-]=O)[NH3+] HIS_LSN3_DHD1 SMILES OpenEye/OEToolkits 1.4.2 c1c(nc[nH]1)CC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id HIS_LSN3_DHD1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-(1H-imidazol-4-yl)-3-oxo-propan-2-yl]azanium # data_HIS_LSN3_DHE2 # _chem_comp.id HIS_LSN3_DHE2 _chem_comp.name "L-HISTIDINE-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NE2" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H9 N3 O" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 139.155 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal HIS_LSN3_DHE2 N N N 1 1 N N N 33.472 42.685 -4.610 ? ? ? 1 HIS_LSN3_DHE2 CA CA C 0 1 N N S 33.414 41.686 -5.673 ? ? ? 2 HIS_LSN3_DHE2 C C C -1 1 N N N 33.773 42.279 -7.040 ? ? ? 3 HIS_LSN3_DHE2 O O O 0 1 N N N 33.497 43.444 -7.337 ? ? ? 4 HIS_LSN3_DHE2 CB CB C 0 1 N N N 32.005 41.080 -5.734 ? ? ? 5 HIS_LSN3_DHE2 CG CG C 0 1 Y N N 31.888 39.902 -6.651 ? ? ? 6 HIS_LSN3_DHE2 ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 ? ? ? 7 HIS_LSN3_DHE2 CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 ? ? ? 8 HIS_LSN3_DHE2 CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 ? ? ? 9 HIS_LSN3_DHE2 NE2 NE2 N -1 1 Y N N 31.439 38.453 -8.237 ? ? ? 10 HIS_LSN3_DHE2 HA HA H 0 1 N N N 34.155 40.908 -5.439 ? ? ? 11 HIS_LSN3_DHE2 HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 ? ? ? 12 HIS_LSN3_DHE2 HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 ? ? ? 13 HIS_LSN3_DHE2 HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 ? ? ? 14 HIS_LSN3_DHE2 HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 ? ? ? 15 HIS_LSN3_DHE2 HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 ? ? ? 16 HIS_LSN3_DHE2 H1 H1 H 0 1 N N N 33.485 42.227 -3.721 ? ? ? 17 HIS_LSN3_DHE2 H2 H2 H 0 1 N N N 34.301 43.234 -4.714 ? ? ? 18 HIS_LSN3_DHE2 H3 H3 H 0 1 N N N 32.669 43.279 -4.667 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal HIS_LSN3_DHE2 N CA SING N N 1 HIS_LSN3_DHE2 CA C SING N N 2 HIS_LSN3_DHE2 CA CB SING N N 3 HIS_LSN3_DHE2 CA HA SING N N 4 HIS_LSN3_DHE2 C O DOUB N N 5 HIS_LSN3_DHE2 CB CG SING N N 6 HIS_LSN3_DHE2 CB HB2 SING N N 7 HIS_LSN3_DHE2 CB HB3 SING N N 8 HIS_LSN3_DHE2 CG ND1 SING Y N 9 HIS_LSN3_DHE2 CG CD2 DOUB Y N 10 HIS_LSN3_DHE2 ND1 CE1 DOUB Y N 11 HIS_LSN3_DHE2 ND1 HD1 SING N N 12 HIS_LSN3_DHE2 CD2 NE2 SING Y N 13 HIS_LSN3_DHE2 CD2 HD2 SING N N 14 HIS_LSN3_DHE2 CE1 NE2 SING Y N 15 HIS_LSN3_DHE2 CE1 HE1 SING N N 16 HIS_LSN3_DHE2 H1 N SING N N 17 HIS_LSN3_DHE2 H2 N SING N N 18 HIS_LSN3_DHE2 H3 N SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor HIS_LSN3_DHE2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1c([nH+]c[n-]1)C[C@@H]([C-]=O)[NH3+] HIS_LSN3_DHE2 SMILES OpenEye/OEToolkits 1.4.2 c1c([nH+]c[n-]1)CC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id HIS_LSN3_DHE2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-(1H-imidazol-5-yl)-3-oxo-propan-2-yl]azanium # data_ILE # _chem_comp.id ILE _chem_comp.name ISOLEUCINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 131.173 _chem_comp.one_letter_code I _chem_comp.three_letter_code ILE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ILE N N N 0 1 N N N 52.625 76.235 68.049 -1.944 0.335 -0.343 1 ILE CA CA C 0 1 N N S 52.964 77.620 67.705 -0.487 0.519 -0.369 2 ILE C C C 0 1 N N N 51.910 78.234 66.791 0.066 -0.032 -1.657 3 ILE O O O 0 1 N N N 51.409 77.508 65.911 -0.484 -0.958 -2.203 4 ILE CB CB C 0 1 N N S 54.346 77.727 66.970 0.140 -0.219 0.814 5 ILE CG1 CG1 C 0 1 N N N 54.852 79.179 66.992 -0.421 0.341 2.122 6 ILE CG2 CG2 C 0 1 N N N 54.218 77.237 65.524 1.658 -0.027 0.788 7 ILE CD1 CD1 C 0 1 N N N 56.126 79.382 66.170 0.206 -0.397 3.305 8 ILE OXT OXT O 0 1 N Y N 51.631 79.444 66.958 1.171 0.504 -2.197 9 ILE H H H 0 1 N N N 53.330 75.824 68.660 -2.112 -0.656 -0.410 10 ILE HN2 HN2 H 0 1 N Y N 52.475 75.667 67.215 -2.256 0.622 0.572 11 ILE HA HA H 0 1 N N N 53.012 78.169 68.673 -0.253 1.582 -0.299 12 ILE HB HB H 0 1 N N N 55.082 77.082 67.504 -0.092 -1.281 0.744 13 ILE HG12 1HG1 H 0 0 N N N 54.051 79.883 66.666 -1.502 0.204 2.141 14 ILE HG13 2HG1 H 0 0 N N N 54.993 79.535 68.039 -0.188 1.403 2.192 15 ILE HG21 1HG2 H 0 0 N N N 55.200 77.313 65.001 1.891 1.034 0.857 16 ILE HG22 2HG2 H 0 0 N N N 53.796 76.206 65.469 2.105 -0.554 1.631 17 ILE HG23 3HG2 H 0 0 N N N 53.411 77.773 64.972 2.059 -0.427 -0.143 18 ILE HD11 1HD1 H 0 0 N N N 56.492 80.434 66.185 -0.193 0.001 4.237 19 ILE HD12 2HD1 H 0 0 N N N 56.926 78.677 66.496 -0.026 -1.460 3.235 20 ILE HD13 3HD1 H 0 0 N N N 55.984 79.026 65.122 1.287 -0.261 3.286 21 ILE HXT HXT H 0 1 N Y N 50.974 79.826 66.388 1.527 0.150 -3.024 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ILE N CA SING N N 1 ILE N H SING N N 2 ILE N HN2 SING N N 3 ILE CA C SING N N 4 ILE CA CB SING N N 5 ILE CA HA SING N N 6 ILE C O DOUB N N 7 ILE C OXT SING N N 8 ILE CB CG1 SING N N 9 ILE CB CG2 SING N N 10 ILE CB HB SING N N 11 ILE CG1 CD1 SING N N 12 ILE CG1 HG12 SING N N 13 ILE CG1 HG13 SING N N 14 ILE CG2 HG21 SING N N 15 ILE CG2 HG22 SING N N 16 ILE CG2 HG23 SING N N 17 ILE CD1 HD11 SING N N 18 ILE CD1 HD12 SING N N 19 ILE CD1 HD13 SING N N 20 ILE OXT HXT SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ILE SMILES CACTVS 2.87 CC[C@H](C)[C@H](N)C(O)=O ILE SMILES_CANONICAL CACTVS 2.87 CCC(C)C(N)C(O)=O ILE INCHI InChi 1 InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 ILE SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC[C@H](C)[C@@H](C(=O)O)N ILE SMILES OpenEye/OEToolkits 1.4.2 CCC(C)C(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id ILE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S,3S)-2-amino-3-methyl-pentanoic acid" # data_ILE_LEO2 # _chem_comp.id ILE_LEO2 _chem_comp.name "L-ISOLEUCINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ILE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 129.157 _chem_comp.one_letter_code I _chem_comp.three_letter_code ILE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ILE_LEO2 N N N -1 1 N N N 52.625 76.235 68.049 ? ? ? 1 ILE_LEO2 CA CA C 0 1 N N S 52.964 77.620 67.705 ? ? ? 2 ILE_LEO2 C C C 0 1 N N N 51.910 78.234 66.791 ? ? ? 3 ILE_LEO2 O O O 0 1 N N N 51.409 77.508 65.911 ? ? ? 4 ILE_LEO2 CB CB C 0 1 N N S 54.346 77.727 66.970 ? ? ? 5 ILE_LEO2 CG1 CG1 C 0 1 N N N 54.852 79.179 66.992 ? ? ? 6 ILE_LEO2 CG2 CG2 C 0 1 N N N 54.218 77.237 65.524 ? ? ? 7 ILE_LEO2 CD1 CD1 C 0 1 N N N 56.126 79.382 66.170 ? ? ? 8 ILE_LEO2 OXT OXT O -1 1 N Y N 51.631 79.444 66.958 ? ? ? 9 ILE_LEO2 H H H 0 1 N N N 53.330 75.824 68.660 ? ? ? 10 ILE_LEO2 HA HA H 0 1 N N N 53.012 78.169 68.673 ? ? ? 11 ILE_LEO2 HB HB H 0 1 N N N 55.082 77.082 67.504 ? ? ? 12 ILE_LEO2 HG12 1HG1 H 0 0 N N N 54.051 79.883 66.666 ? ? ? 13 ILE_LEO2 HG13 2HG1 H 0 0 N N N 54.993 79.535 68.039 ? ? ? 14 ILE_LEO2 HG21 1HG2 H 0 0 N N N 55.200 77.313 65.001 ? ? ? 15 ILE_LEO2 HG22 2HG2 H 0 0 N N N 53.796 76.206 65.469 ? ? ? 16 ILE_LEO2 HG23 3HG2 H 0 0 N N N 53.411 77.773 64.972 ? ? ? 17 ILE_LEO2 HD11 1HD1 H 0 0 N N N 56.492 80.434 66.185 ? ? ? 18 ILE_LEO2 HD12 2HD1 H 0 0 N N N 56.926 78.677 66.496 ? ? ? 19 ILE_LEO2 HD13 3HD1 H 0 0 N N N 55.984 79.026 65.122 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ILE_LEO2 N CA SING N N 1 ILE_LEO2 N H SING N N 2 ILE_LEO2 CA C SING N N 3 ILE_LEO2 CA CB SING N N 4 ILE_LEO2 CA HA SING N N 5 ILE_LEO2 C O DOUB N N 6 ILE_LEO2 C OXT SING N N 7 ILE_LEO2 CB CG1 SING N N 8 ILE_LEO2 CB CG2 SING N N 9 ILE_LEO2 CB HB SING N N 10 ILE_LEO2 CG1 CD1 SING N N 11 ILE_LEO2 CG1 HG12 SING N N 12 ILE_LEO2 CG1 HG13 SING N N 13 ILE_LEO2 CG2 HG21 SING N N 14 ILE_LEO2 CG2 HG22 SING N N 15 ILE_LEO2 CG2 HG23 SING N N 16 ILE_LEO2 CD1 HD11 SING N N 17 ILE_LEO2 CD1 HD12 SING N N 18 ILE_LEO2 CD1 HD13 SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ILE_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC[C@H](C)[C@@H](C(=O)[O-])[NH-] ILE_LEO2 SMILES OpenEye/OEToolkits 1.4.2 CCC(C)C(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id ILE_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S,3S)-2-azanidyl-3-methyl-pentanoate # data_ILE_LEO2H # _chem_comp.id ILE_LEO2H _chem_comp.name "L-ISOLEUCINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N O2" _chem_comp.mon_nstd_parent_comp_id ILE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 130.165 _chem_comp.one_letter_code I _chem_comp.three_letter_code ILE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ILE_LEO2H N N N -1 1 N N N 52.625 76.235 68.049 ? ? ? 1 ILE_LEO2H CA CA C 0 1 N N S 52.964 77.620 67.705 ? ? ? 2 ILE_LEO2H C C C 0 1 N N N 51.910 78.234 66.791 ? ? ? 3 ILE_LEO2H O O O 0 1 N N N 51.409 77.508 65.911 ? ? ? 4 ILE_LEO2H CB CB C 0 1 N N S 54.346 77.727 66.970 ? ? ? 5 ILE_LEO2H CG1 CG1 C 0 1 N N N 54.852 79.179 66.992 ? ? ? 6 ILE_LEO2H CG2 CG2 C 0 1 N N N 54.218 77.237 65.524 ? ? ? 7 ILE_LEO2H CD1 CD1 C 0 1 N N N 56.126 79.382 66.170 ? ? ? 8 ILE_LEO2H OXT OXT O 0 1 N Y N 51.631 79.444 66.958 ? ? ? 9 ILE_LEO2H H H H 0 1 N N N 53.330 75.824 68.660 ? ? ? 10 ILE_LEO2H HA HA H 0 1 N N N 53.012 78.169 68.673 ? ? ? 11 ILE_LEO2H HB HB H 0 1 N N N 55.082 77.082 67.504 ? ? ? 12 ILE_LEO2H HG12 1HG1 H 0 0 N N N 54.051 79.883 66.666 ? ? ? 13 ILE_LEO2H HG13 2HG1 H 0 0 N N N 54.993 79.535 68.039 ? ? ? 14 ILE_LEO2H HG21 1HG2 H 0 0 N N N 55.200 77.313 65.001 ? ? ? 15 ILE_LEO2H HG22 2HG2 H 0 0 N N N 53.796 76.206 65.469 ? ? ? 16 ILE_LEO2H HG23 3HG2 H 0 0 N N N 53.411 77.773 64.972 ? ? ? 17 ILE_LEO2H HD11 1HD1 H 0 0 N N N 56.492 80.434 66.185 ? ? ? 18 ILE_LEO2H HD12 2HD1 H 0 0 N N N 56.926 78.677 66.496 ? ? ? 19 ILE_LEO2H HD13 3HD1 H 0 0 N N N 55.984 79.026 65.122 ? ? ? 20 ILE_LEO2H HXT HXT H 0 1 N Y N 50.974 79.826 66.388 ? ? ? 21 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ILE_LEO2H N CA SING N N 1 ILE_LEO2H N H SING N N 2 ILE_LEO2H CA C SING N N 3 ILE_LEO2H CA CB SING N N 4 ILE_LEO2H CA HA SING N N 5 ILE_LEO2H C O DOUB N N 6 ILE_LEO2H C OXT SING N N 7 ILE_LEO2H CB CG1 SING N N 8 ILE_LEO2H CB CG2 SING N N 9 ILE_LEO2H CB HB SING N N 10 ILE_LEO2H CG1 CD1 SING N N 11 ILE_LEO2H CG1 HG12 SING N N 12 ILE_LEO2H CG1 HG13 SING N N 13 ILE_LEO2H CG2 HG21 SING N N 14 ILE_LEO2H CG2 HG22 SING N N 15 ILE_LEO2H CG2 HG23 SING N N 16 ILE_LEO2H CD1 HD11 SING N N 17 ILE_LEO2H CD1 HD12 SING N N 18 ILE_LEO2H CD1 HD13 SING N N 19 ILE_LEO2H OXT HXT SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ILE_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC[C@H](C)[C@@H](C(=O)O)[NH-] ILE_LEO2H SMILES OpenEye/OEToolkits 1.4.2 CCC(C)C(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id ILE_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S,2S)-1-carboxy-2-methyl-butyl]azanide # data_ILE_LFOH # _chem_comp.id ILE_LFOH _chem_comp.name "L-ISOLEUCINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ILE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 131.173 _chem_comp.one_letter_code I _chem_comp.three_letter_code ILE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ILE_LFOH N N N 0 1 N N N 52.625 76.235 68.049 ? ? ? 1 ILE_LFOH CA CA C 0 1 N N S 52.964 77.620 67.705 ? ? ? 2 ILE_LFOH C C C 0 1 N N N 51.910 78.234 66.791 ? ? ? 3 ILE_LFOH O O O 0 1 N N N 51.409 77.508 65.911 ? ? ? 4 ILE_LFOH CB CB C 0 1 N N S 54.346 77.727 66.970 ? ? ? 5 ILE_LFOH CG1 CG1 C 0 1 N N N 54.852 79.179 66.992 ? ? ? 6 ILE_LFOH CG2 CG2 C 0 1 N N N 54.218 77.237 65.524 ? ? ? 7 ILE_LFOH CD1 CD1 C 0 1 N N N 56.126 79.382 66.170 ? ? ? 8 ILE_LFOH OXT OXT O 0 1 N Y N 51.631 79.444 66.958 ? ? ? 9 ILE_LFOH HA HA H 0 1 N N N 53.012 78.169 68.673 ? ? ? 10 ILE_LFOH HB HB H 0 1 N N N 55.082 77.082 67.504 ? ? ? 11 ILE_LFOH HG12 1HG1 H 0 0 N N N 54.051 79.883 66.666 ? ? ? 12 ILE_LFOH HG13 2HG1 H 0 0 N N N 54.993 79.535 68.039 ? ? ? 13 ILE_LFOH HG21 1HG2 H 0 0 N N N 55.200 77.313 65.001 ? ? ? 14 ILE_LFOH HG22 2HG2 H 0 0 N N N 53.796 76.206 65.469 ? ? ? 15 ILE_LFOH HG23 3HG2 H 0 0 N N N 53.411 77.773 64.972 ? ? ? 16 ILE_LFOH HD11 1HD1 H 0 0 N N N 56.492 80.434 66.185 ? ? ? 17 ILE_LFOH HD12 2HD1 H 0 0 N N N 56.926 78.677 66.496 ? ? ? 18 ILE_LFOH HD13 3HD1 H 0 0 N N N 55.984 79.026 65.122 ? ? ? 19 ILE_LFOH HXT HXT H 0 1 N Y N 50.974 79.826 66.388 ? ? ? 20 ILE_LFOH H1 H1 H 0 1 N N N 52.548 75.693 67.212 ? ? ? 21 ILE_LFOH H2 H2 H 0 1 N N N 53.342 75.851 68.630 ? ? ? 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ILE_LFOH N CA SING N N 1 ILE_LFOH CA C SING N N 2 ILE_LFOH CA CB SING N N 3 ILE_LFOH CA HA SING N N 4 ILE_LFOH C O DOUB N N 5 ILE_LFOH C OXT SING N N 6 ILE_LFOH CB CG1 SING N N 7 ILE_LFOH CB CG2 SING N N 8 ILE_LFOH CB HB SING N N 9 ILE_LFOH CG1 CD1 SING N N 10 ILE_LFOH CG1 HG12 SING N N 11 ILE_LFOH CG1 HG13 SING N N 12 ILE_LFOH CG2 HG21 SING N N 13 ILE_LFOH CG2 HG22 SING N N 14 ILE_LFOH CG2 HG23 SING N N 15 ILE_LFOH CD1 HD11 SING N N 16 ILE_LFOH CD1 HD12 SING N N 17 ILE_LFOH CD1 HD13 SING N N 18 ILE_LFOH OXT HXT SING N N 19 ILE_LFOH H1 N SING N N 20 ILE_LFOH H2 N SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ILE_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC[C@H](C)[C@@H](C(=O)O)N ILE_LFOH SMILES OpenEye/OEToolkits 1.4.2 CCC(C)C(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id ILE_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S,3S)-2-amino-3-methyl-pentanoic acid" # data_ILE_LFZW # _chem_comp.id ILE_LFZW _chem_comp.name "L-ISOLEUCINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ILE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 131.173 _chem_comp.one_letter_code I _chem_comp.three_letter_code ILE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ILE_LFZW N N N 1 1 N N N 52.625 76.235 68.049 ? ? ? 1 ILE_LFZW CA CA C 0 1 N N S 52.964 77.620 67.705 ? ? ? 2 ILE_LFZW C C C 0 1 N N N 51.910 78.234 66.791 ? ? ? 3 ILE_LFZW O O O 0 1 N N N 51.409 77.508 65.911 ? ? ? 4 ILE_LFZW CB CB C 0 1 N N S 54.346 77.727 66.970 ? ? ? 5 ILE_LFZW CG1 CG1 C 0 1 N N N 54.852 79.179 66.992 ? ? ? 6 ILE_LFZW CG2 CG2 C 0 1 N N N 54.218 77.237 65.524 ? ? ? 7 ILE_LFZW CD1 CD1 C 0 1 N N N 56.126 79.382 66.170 ? ? ? 8 ILE_LFZW OXT OXT O -1 1 N Y N 51.631 79.444 66.958 ? ? ? 9 ILE_LFZW HA HA H 0 1 N N N 53.012 78.169 68.673 ? ? ? 10 ILE_LFZW HB HB H 0 1 N N N 55.082 77.082 67.504 ? ? ? 11 ILE_LFZW HG12 1HG1 H 0 0 N N N 54.051 79.883 66.666 ? ? ? 12 ILE_LFZW HG13 2HG1 H 0 0 N N N 54.993 79.535 68.039 ? ? ? 13 ILE_LFZW HG21 1HG2 H 0 0 N N N 55.200 77.313 65.001 ? ? ? 14 ILE_LFZW HG22 2HG2 H 0 0 N N N 53.796 76.206 65.469 ? ? ? 15 ILE_LFZW HG23 3HG2 H 0 0 N N N 53.411 77.773 64.972 ? ? ? 16 ILE_LFZW HD11 1HD1 H 0 0 N N N 56.492 80.434 66.185 ? ? ? 17 ILE_LFZW HD12 2HD1 H 0 0 N N N 56.926 78.677 66.496 ? ? ? 18 ILE_LFZW HD13 3HD1 H 0 0 N N N 55.984 79.026 65.122 ? ? ? 19 ILE_LFZW H1 H1 H 0 1 N N N 52.548 75.693 67.212 ? ? ? 20 ILE_LFZW H2 H2 H 0 1 N N N 53.342 75.851 68.630 ? ? ? 21 ILE_LFZW H3 H3 H 0 1 N N N 51.753 76.217 68.539 ? ? ? 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ILE_LFZW N CA SING N N 1 ILE_LFZW CA C SING N N 2 ILE_LFZW CA CB SING N N 3 ILE_LFZW CA HA SING N N 4 ILE_LFZW C O DOUB N N 5 ILE_LFZW C OXT SING N N 6 ILE_LFZW CB CG1 SING N N 7 ILE_LFZW CB CG2 SING N N 8 ILE_LFZW CB HB SING N N 9 ILE_LFZW CG1 CD1 SING N N 10 ILE_LFZW CG1 HG12 SING N N 11 ILE_LFZW CG1 HG13 SING N N 12 ILE_LFZW CG2 HG21 SING N N 13 ILE_LFZW CG2 HG22 SING N N 14 ILE_LFZW CG2 HG23 SING N N 15 ILE_LFZW CD1 HD11 SING N N 16 ILE_LFZW CD1 HD12 SING N N 17 ILE_LFZW CD1 HD13 SING N N 18 ILE_LFZW H1 N SING N N 19 ILE_LFZW H2 N SING N N 20 ILE_LFZW H3 N SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ILE_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC[C@H](C)[C@@H](C(=O)[O-])[NH3+] ILE_LFZW SMILES OpenEye/OEToolkits 1.4.2 CCC(C)C(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id ILE_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S,3S)-2-azaniumyl-3-methyl-pentanoate # data_ILE_LL # _chem_comp.id ILE_LL _chem_comp.name "L-ISOLEUCINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O" _chem_comp.mon_nstd_parent_comp_id ILE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 113.158 _chem_comp.one_letter_code I _chem_comp.three_letter_code ILE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ILE_LL N N N -1 1 N N N 52.625 76.235 68.049 ? ? ? 1 ILE_LL CA CA C 0 1 N N S 52.964 77.620 67.705 ? ? ? 2 ILE_LL C C C -1 1 N N N 51.910 78.234 66.791 ? ? ? 3 ILE_LL O O O 0 1 N N N 51.409 77.508 65.911 ? ? ? 4 ILE_LL CB CB C 0 1 N N S 54.346 77.727 66.970 ? ? ? 5 ILE_LL CG1 CG1 C 0 1 N N N 54.852 79.179 66.992 ? ? ? 6 ILE_LL CG2 CG2 C 0 1 N N N 54.218 77.237 65.524 ? ? ? 7 ILE_LL CD1 CD1 C 0 1 N N N 56.126 79.382 66.170 ? ? ? 8 ILE_LL H H H 0 1 N N N 53.330 75.824 68.660 ? ? ? 9 ILE_LL HA HA H 0 1 N N N 53.012 78.169 68.673 ? ? ? 10 ILE_LL HB HB H 0 1 N N N 55.082 77.082 67.504 ? ? ? 11 ILE_LL HG12 1HG1 H 0 0 N N N 54.051 79.883 66.666 ? ? ? 12 ILE_LL HG13 2HG1 H 0 0 N N N 54.993 79.535 68.039 ? ? ? 13 ILE_LL HG21 1HG2 H 0 0 N N N 55.200 77.313 65.001 ? ? ? 14 ILE_LL HG22 2HG2 H 0 0 N N N 53.796 76.206 65.469 ? ? ? 15 ILE_LL HG23 3HG2 H 0 0 N N N 53.411 77.773 64.972 ? ? ? 16 ILE_LL HD11 1HD1 H 0 0 N N N 56.492 80.434 66.185 ? ? ? 17 ILE_LL HD12 2HD1 H 0 0 N N N 56.926 78.677 66.496 ? ? ? 18 ILE_LL HD13 3HD1 H 0 0 N N N 55.984 79.026 65.122 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ILE_LL N CA SING N N 1 ILE_LL N H SING N N 2 ILE_LL CA C SING N N 3 ILE_LL CA CB SING N N 4 ILE_LL CA HA SING N N 5 ILE_LL C O DOUB N N 6 ILE_LL CB CG1 SING N N 7 ILE_LL CB CG2 SING N N 8 ILE_LL CB HB SING N N 9 ILE_LL CG1 CD1 SING N N 10 ILE_LL CG1 HG12 SING N N 11 ILE_LL CG1 HG13 SING N N 12 ILE_LL CG2 HG21 SING N N 13 ILE_LL CG2 HG22 SING N N 14 ILE_LL CG2 HG23 SING N N 15 ILE_LL CD1 HD11 SING N N 16 ILE_LL CD1 HD12 SING N N 17 ILE_LL CD1 HD13 SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ILE_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC[C@H](C)[C@@H]([C-]=O)[NH-] ILE_LL SMILES OpenEye/OEToolkits 1.4.2 CCC(C)C([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id ILE_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S,3S)-3-methyl-1-oxo-pentan-2-yl]azanide # data_ILE_LSN3 # _chem_comp.id ILE_LSN3 _chem_comp.name "L-ISOLEUCINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O" _chem_comp.mon_nstd_parent_comp_id ILE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 115.174 _chem_comp.one_letter_code I _chem_comp.three_letter_code ILE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal ILE_LSN3 N N N 1 1 N N N 52.625 76.235 68.049 ? ? ? 1 ILE_LSN3 CA CA C 0 1 N N S 52.964 77.620 67.705 ? ? ? 2 ILE_LSN3 C C C -1 1 N N N 51.910 78.234 66.791 ? ? ? 3 ILE_LSN3 O O O 0 1 N N N 51.409 77.508 65.911 ? ? ? 4 ILE_LSN3 CB CB C 0 1 N N S 54.346 77.727 66.970 ? ? ? 5 ILE_LSN3 CG1 CG1 C 0 1 N N N 54.852 79.179 66.992 ? ? ? 6 ILE_LSN3 CG2 CG2 C 0 1 N N N 54.218 77.237 65.524 ? ? ? 7 ILE_LSN3 CD1 CD1 C 0 1 N N N 56.126 79.382 66.170 ? ? ? 8 ILE_LSN3 HA HA H 0 1 N N N 53.012 78.169 68.673 ? ? ? 9 ILE_LSN3 HB HB H 0 1 N N N 55.082 77.082 67.504 ? ? ? 10 ILE_LSN3 HG12 1HG1 H 0 0 N N N 54.051 79.883 66.666 ? ? ? 11 ILE_LSN3 HG13 2HG1 H 0 0 N N N 54.993 79.535 68.039 ? ? ? 12 ILE_LSN3 HG21 1HG2 H 0 0 N N N 55.200 77.313 65.001 ? ? ? 13 ILE_LSN3 HG22 2HG2 H 0 0 N N N 53.796 76.206 65.469 ? ? ? 14 ILE_LSN3 HG23 3HG2 H 0 0 N N N 53.411 77.773 64.972 ? ? ? 15 ILE_LSN3 HD11 1HD1 H 0 0 N N N 56.492 80.434 66.185 ? ? ? 16 ILE_LSN3 HD12 2HD1 H 0 0 N N N 56.926 78.677 66.496 ? ? ? 17 ILE_LSN3 HD13 3HD1 H 0 0 N N N 55.984 79.026 65.122 ? ? ? 18 ILE_LSN3 H1 H1 H 0 1 N N N 52.548 75.693 67.212 ? ? ? 19 ILE_LSN3 H2 H2 H 0 1 N N N 53.342 75.851 68.630 ? ? ? 20 ILE_LSN3 H3 H3 H 0 1 N N N 51.753 76.217 68.539 ? ? ? 21 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal ILE_LSN3 N CA SING N N 1 ILE_LSN3 CA C SING N N 2 ILE_LSN3 CA CB SING N N 3 ILE_LSN3 CA HA SING N N 4 ILE_LSN3 C O DOUB N N 5 ILE_LSN3 CB CG1 SING N N 6 ILE_LSN3 CB CG2 SING N N 7 ILE_LSN3 CB HB SING N N 8 ILE_LSN3 CG1 CD1 SING N N 9 ILE_LSN3 CG1 HG12 SING N N 10 ILE_LSN3 CG1 HG13 SING N N 11 ILE_LSN3 CG2 HG21 SING N N 12 ILE_LSN3 CG2 HG22 SING N N 13 ILE_LSN3 CG2 HG23 SING N N 14 ILE_LSN3 CD1 HD11 SING N N 15 ILE_LSN3 CD1 HD12 SING N N 16 ILE_LSN3 CD1 HD13 SING N N 17 ILE_LSN3 H1 N SING N N 18 ILE_LSN3 H2 N SING N N 19 ILE_LSN3 H3 N SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor ILE_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC[C@H](C)[C@@H]([C-]=O)[NH3+] ILE_LSN3 SMILES OpenEye/OEToolkits 1.4.2 CCC(C)C([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id ILE_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S,3S)-3-methyl-1-oxo-pentan-2-yl]azanium # data_LEU # _chem_comp.id LEU _chem_comp.name LEUCINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 131.173 _chem_comp.one_letter_code L _chem_comp.three_letter_code LEU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LEU N N N 0 1 N N N 16.293 15.907 52.123 -1.661 0.627 -0.406 1 LEU CA CA C 0 1 N N S 15.121 16.772 51.804 -0.205 0.441 -0.467 2 LEU C C C 0 1 N N N 13.865 15.975 51.517 0.180 -0.055 -1.836 3 LEU O O O 0 1 N N N 12.808 16.576 51.643 -0.591 -0.731 -2.474 4 LEU CB CB C 0 1 N N N 15.395 17.657 50.575 0.221 -0.583 0.585 5 LEU CG CG C 0 1 N N N 16.407 18.798 50.632 -0.170 -0.079 1.976 6 LEU CD1 CD1 C 0 1 N N N 16.398 19.395 52.065 0.256 -1.104 3.029 7 LEU CD2 CD2 C 0 1 N N N 17.792 18.247 50.210 0.526 1.254 2.250 8 LEU OXT OXT O 0 1 N Y N 13.877 14.786 51.211 1.382 0.254 -2.348 9 LEU H H H 0 1 N N N 17.138 16.443 52.316 -2.077 -0.272 -0.592 10 LEU HN2 HN2 H 0 1 N Y N 16.454 15.223 51.383 -1.884 0.858 0.550 11 LEU HA HA H 0 1 N N N 14.962 17.396 52.714 0.291 1.391 -0.271 12 LEU HB2 1HB H 0 1 N N N 15.673 16.990 49.725 1.301 -0.722 0.540 13 LEU HB3 2HB H 0 1 N N N 14.421 18.076 50.228 -0.275 -1.534 0.390 14 LEU HG HG H 0 1 N N N 16.148 19.623 49.927 -1.250 0.058 2.021 15 LEU HD11 1HD1 H 0 0 N N N 17.137 20.228 52.106 -0.022 -0.745 4.019 16 LEU HD12 2HD1 H 0 0 N N N 15.379 19.710 52.390 -0.240 -2.055 2.833 17 LEU HD13 3HD1 H 0 0 N N N 16.577 18.624 52.850 1.336 -1.243 2.984 18 LEU HD21 1HD2 H 0 0 N N N 18.531 19.080 50.251 1.606 1.115 2.205 19 LEU HD22 2HD2 H 0 0 N N N 18.105 17.366 50.817 0.222 1.984 1.500 20 LEU HD23 3HD2 H 0 0 N N N 17.768 17.745 49.214 0.247 1.613 3.241 21 LEU HXT HXT H 0 1 N Y N 13.089 14.286 51.031 1.630 -0.064 -3.226 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LEU N CA SING N N 1 LEU N H SING N N 2 LEU N HN2 SING N N 3 LEU CA C SING N N 4 LEU CA CB SING N N 5 LEU CA HA SING N N 6 LEU C O DOUB N N 7 LEU C OXT SING N N 8 LEU CB CG SING N N 9 LEU CB HB2 SING N N 10 LEU CB HB3 SING N N 11 LEU CG CD1 SING N N 12 LEU CG CD2 SING N N 13 LEU CG HG SING N N 14 LEU CD1 HD11 SING N N 15 LEU CD1 HD12 SING N N 16 LEU CD1 HD13 SING N N 17 LEU CD2 HD21 SING N N 18 LEU CD2 HD22 SING N N 19 LEU CD2 HD23 SING N N 20 LEU OXT HXT SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LEU SMILES CACTVS 2.87 CC(C)C[C@H](N)C(O)=O LEU SMILES_CANONICAL CACTVS 2.87 CC(C)CC(N)C(O)=O LEU INCHI InChi 1 InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 LEU SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)C[C@@H](C(=O)O)N LEU SMILES OpenEye/OEToolkits 1.4.2 CC(C)CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id LEU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-4-methyl-pentanoic acid" # data_LEU_LEO2 # _chem_comp.id LEU_LEO2 _chem_comp.name "L-LEUCINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O2" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 129.157 _chem_comp.one_letter_code L _chem_comp.three_letter_code LEU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LEU_LEO2 N N N -1 1 N N N 16.293 15.907 52.123 ? ? ? 1 LEU_LEO2 CA CA C 0 1 N N S 15.121 16.772 51.804 ? ? ? 2 LEU_LEO2 C C C 0 1 N N N 13.865 15.975 51.517 ? ? ? 3 LEU_LEO2 O O O 0 1 N N N 12.808 16.576 51.643 ? ? ? 4 LEU_LEO2 CB CB C 0 1 N N N 15.395 17.657 50.575 ? ? ? 5 LEU_LEO2 CG CG C 0 1 N N N 16.407 18.798 50.632 ? ? ? 6 LEU_LEO2 CD1 CD1 C 0 1 N N N 16.398 19.395 52.065 ? ? ? 7 LEU_LEO2 CD2 CD2 C 0 1 N N N 17.792 18.247 50.210 ? ? ? 8 LEU_LEO2 OXT OXT O -1 1 N Y N 13.877 14.786 51.211 ? ? ? 9 LEU_LEO2 H H H 0 1 N N N 17.138 16.443 52.316 ? ? ? 10 LEU_LEO2 HA HA H 0 1 N N N 14.962 17.396 52.714 ? ? ? 11 LEU_LEO2 HB2 1HB H 0 1 N N N 15.673 16.990 49.725 ? ? ? 12 LEU_LEO2 HB3 2HB H 0 1 N N N 14.421 18.076 50.228 ? ? ? 13 LEU_LEO2 HG HG H 0 1 N N N 16.148 19.623 49.927 ? ? ? 14 LEU_LEO2 HD11 1HD1 H 0 0 N N N 17.137 20.228 52.106 ? ? ? 15 LEU_LEO2 HD12 2HD1 H 0 0 N N N 15.379 19.710 52.390 ? ? ? 16 LEU_LEO2 HD13 3HD1 H 0 0 N N N 16.577 18.624 52.850 ? ? ? 17 LEU_LEO2 HD21 1HD2 H 0 0 N N N 18.531 19.080 50.251 ? ? ? 18 LEU_LEO2 HD22 2HD2 H 0 0 N N N 18.105 17.366 50.817 ? ? ? 19 LEU_LEO2 HD23 3HD2 H 0 0 N N N 17.768 17.745 49.214 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LEU_LEO2 N CA SING N N 1 LEU_LEO2 N H SING N N 2 LEU_LEO2 CA C SING N N 3 LEU_LEO2 CA CB SING N N 4 LEU_LEO2 CA HA SING N N 5 LEU_LEO2 C O DOUB N N 6 LEU_LEO2 C OXT SING N N 7 LEU_LEO2 CB CG SING N N 8 LEU_LEO2 CB HB2 SING N N 9 LEU_LEO2 CB HB3 SING N N 10 LEU_LEO2 CG CD1 SING N N 11 LEU_LEO2 CG CD2 SING N N 12 LEU_LEO2 CG HG SING N N 13 LEU_LEO2 CD1 HD11 SING N N 14 LEU_LEO2 CD1 HD12 SING N N 15 LEU_LEO2 CD1 HD13 SING N N 16 LEU_LEO2 CD2 HD21 SING N N 17 LEU_LEO2 CD2 HD22 SING N N 18 LEU_LEO2 CD2 HD23 SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LEU_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)C[C@@H](C(=O)[O-])[NH-] LEU_LEO2 SMILES OpenEye/OEToolkits 1.4.2 CC(C)CC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id LEU_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-4-methyl-pentanoate # data_LEU_LEO2H # _chem_comp.id LEU_LEO2H _chem_comp.name "L-LEUCINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N O2" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 130.165 _chem_comp.one_letter_code L _chem_comp.three_letter_code LEU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LEU_LEO2H N N N -1 1 N N N 16.293 15.907 52.123 ? ? ? 1 LEU_LEO2H CA CA C 0 1 N N S 15.121 16.772 51.804 ? ? ? 2 LEU_LEO2H C C C 0 1 N N N 13.865 15.975 51.517 ? ? ? 3 LEU_LEO2H O O O 0 1 N N N 12.808 16.576 51.643 ? ? ? 4 LEU_LEO2H CB CB C 0 1 N N N 15.395 17.657 50.575 ? ? ? 5 LEU_LEO2H CG CG C 0 1 N N N 16.407 18.798 50.632 ? ? ? 6 LEU_LEO2H CD1 CD1 C 0 1 N N N 16.398 19.395 52.065 ? ? ? 7 LEU_LEO2H CD2 CD2 C 0 1 N N N 17.792 18.247 50.210 ? ? ? 8 LEU_LEO2H OXT OXT O 0 1 N Y N 13.877 14.786 51.211 ? ? ? 9 LEU_LEO2H H H H 0 1 N N N 17.138 16.443 52.316 ? ? ? 10 LEU_LEO2H HA HA H 0 1 N N N 14.962 17.396 52.714 ? ? ? 11 LEU_LEO2H HB2 1HB H 0 1 N N N 15.673 16.990 49.725 ? ? ? 12 LEU_LEO2H HB3 2HB H 0 1 N N N 14.421 18.076 50.228 ? ? ? 13 LEU_LEO2H HG HG H 0 1 N N N 16.148 19.623 49.927 ? ? ? 14 LEU_LEO2H HD11 1HD1 H 0 0 N N N 17.137 20.228 52.106 ? ? ? 15 LEU_LEO2H HD12 2HD1 H 0 0 N N N 15.379 19.710 52.390 ? ? ? 16 LEU_LEO2H HD13 3HD1 H 0 0 N N N 16.577 18.624 52.850 ? ? ? 17 LEU_LEO2H HD21 1HD2 H 0 0 N N N 18.531 19.080 50.251 ? ? ? 18 LEU_LEO2H HD22 2HD2 H 0 0 N N N 18.105 17.366 50.817 ? ? ? 19 LEU_LEO2H HD23 3HD2 H 0 0 N N N 17.768 17.745 49.214 ? ? ? 20 LEU_LEO2H HXT HXT H 0 1 N Y N 13.089 14.286 51.031 ? ? ? 21 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LEU_LEO2H N CA SING N N 1 LEU_LEO2H N H SING N N 2 LEU_LEO2H CA C SING N N 3 LEU_LEO2H CA CB SING N N 4 LEU_LEO2H CA HA SING N N 5 LEU_LEO2H C O DOUB N N 6 LEU_LEO2H C OXT SING N N 7 LEU_LEO2H CB CG SING N N 8 LEU_LEO2H CB HB2 SING N N 9 LEU_LEO2H CB HB3 SING N N 10 LEU_LEO2H CG CD1 SING N N 11 LEU_LEO2H CG CD2 SING N N 12 LEU_LEO2H CG HG SING N N 13 LEU_LEO2H CD1 HD11 SING N N 14 LEU_LEO2H CD1 HD12 SING N N 15 LEU_LEO2H CD1 HD13 SING N N 16 LEU_LEO2H CD2 HD21 SING N N 17 LEU_LEO2H CD2 HD22 SING N N 18 LEU_LEO2H CD2 HD23 SING N N 19 LEU_LEO2H OXT HXT SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LEU_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)C[C@@H](C(=O)O)[NH-] LEU_LEO2H SMILES OpenEye/OEToolkits 1.4.2 CC(C)CC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id LEU_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxy-3-methyl-butyl]azanide # data_LEU_LFOH # _chem_comp.id LEU_LFOH _chem_comp.name "L-LEUCINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 131.173 _chem_comp.one_letter_code L _chem_comp.three_letter_code LEU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LEU_LFOH N N N 0 1 N N N 16.293 15.907 52.123 ? ? ? 1 LEU_LFOH CA CA C 0 1 N N S 15.121 16.772 51.804 ? ? ? 2 LEU_LFOH C C C 0 1 N N N 13.865 15.975 51.517 ? ? ? 3 LEU_LFOH O O O 0 1 N N N 12.808 16.576 51.643 ? ? ? 4 LEU_LFOH CB CB C 0 1 N N N 15.395 17.657 50.575 ? ? ? 5 LEU_LFOH CG CG C 0 1 N N N 16.407 18.798 50.632 ? ? ? 6 LEU_LFOH CD1 CD1 C 0 1 N N N 16.398 19.395 52.065 ? ? ? 7 LEU_LFOH CD2 CD2 C 0 1 N N N 17.792 18.247 50.210 ? ? ? 8 LEU_LFOH OXT OXT O 0 1 N Y N 13.877 14.786 51.211 ? ? ? 9 LEU_LFOH HA HA H 0 1 N N N 14.962 17.396 52.714 ? ? ? 10 LEU_LFOH HB2 1HB H 0 1 N N N 15.673 16.990 49.725 ? ? ? 11 LEU_LFOH HB3 2HB H 0 1 N N N 14.421 18.076 50.228 ? ? ? 12 LEU_LFOH HG HG H 0 1 N N N 16.148 19.623 49.927 ? ? ? 13 LEU_LFOH HD11 1HD1 H 0 0 N N N 17.137 20.228 52.106 ? ? ? 14 LEU_LFOH HD12 2HD1 H 0 0 N N N 15.379 19.710 52.390 ? ? ? 15 LEU_LFOH HD13 3HD1 H 0 0 N N N 16.577 18.624 52.850 ? ? ? 16 LEU_LFOH HD21 1HD2 H 0 0 N N N 18.531 19.080 50.251 ? ? ? 17 LEU_LFOH HD22 2HD2 H 0 0 N N N 18.105 17.366 50.817 ? ? ? 18 LEU_LFOH HD23 3HD2 H 0 0 N N N 17.768 17.745 49.214 ? ? ? 19 LEU_LFOH HXT HXT H 0 1 N Y N 13.089 14.286 51.031 ? ? ? 20 LEU_LFOH H1 H1 H 0 1 N N N 16.803 15.713 51.285 ? ? ? 21 LEU_LFOH H2 H2 H 0 1 N N N 16.888 16.379 52.774 ? ? ? 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LEU_LFOH N CA SING N N 1 LEU_LFOH CA C SING N N 2 LEU_LFOH CA CB SING N N 3 LEU_LFOH CA HA SING N N 4 LEU_LFOH C O DOUB N N 5 LEU_LFOH C OXT SING N N 6 LEU_LFOH CB CG SING N N 7 LEU_LFOH CB HB2 SING N N 8 LEU_LFOH CB HB3 SING N N 9 LEU_LFOH CG CD1 SING N N 10 LEU_LFOH CG CD2 SING N N 11 LEU_LFOH CG HG SING N N 12 LEU_LFOH CD1 HD11 SING N N 13 LEU_LFOH CD1 HD12 SING N N 14 LEU_LFOH CD1 HD13 SING N N 15 LEU_LFOH CD2 HD21 SING N N 16 LEU_LFOH CD2 HD22 SING N N 17 LEU_LFOH CD2 HD23 SING N N 18 LEU_LFOH OXT HXT SING N N 19 LEU_LFOH H1 N SING N N 20 LEU_LFOH H2 N SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LEU_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)C[C@@H](C(=O)O)N LEU_LFOH SMILES OpenEye/OEToolkits 1.4.2 CC(C)CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id LEU_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-4-methyl-pentanoic acid" # data_LEU_LFZW # _chem_comp.id LEU_LFZW _chem_comp.name "L-LEUCINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O2" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 131.173 _chem_comp.one_letter_code L _chem_comp.three_letter_code LEU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LEU_LFZW N N N 1 1 N N N 16.293 15.907 52.123 ? ? ? 1 LEU_LFZW CA CA C 0 1 N N S 15.121 16.772 51.804 ? ? ? 2 LEU_LFZW C C C 0 1 N N N 13.865 15.975 51.517 ? ? ? 3 LEU_LFZW O O O 0 1 N N N 12.808 16.576 51.643 ? ? ? 4 LEU_LFZW CB CB C 0 1 N N N 15.395 17.657 50.575 ? ? ? 5 LEU_LFZW CG CG C 0 1 N N N 16.407 18.798 50.632 ? ? ? 6 LEU_LFZW CD1 CD1 C 0 1 N N N 16.398 19.395 52.065 ? ? ? 7 LEU_LFZW CD2 CD2 C 0 1 N N N 17.792 18.247 50.210 ? ? ? 8 LEU_LFZW OXT OXT O -1 1 N Y N 13.877 14.786 51.211 ? ? ? 9 LEU_LFZW HA HA H 0 1 N N N 14.962 17.396 52.714 ? ? ? 10 LEU_LFZW HB2 1HB H 0 1 N N N 15.673 16.990 49.725 ? ? ? 11 LEU_LFZW HB3 2HB H 0 1 N N N 14.421 18.076 50.228 ? ? ? 12 LEU_LFZW HG HG H 0 1 N N N 16.148 19.623 49.927 ? ? ? 13 LEU_LFZW HD11 1HD1 H 0 0 N N N 17.137 20.228 52.106 ? ? ? 14 LEU_LFZW HD12 2HD1 H 0 0 N N N 15.379 19.710 52.390 ? ? ? 15 LEU_LFZW HD13 3HD1 H 0 0 N N N 16.577 18.624 52.850 ? ? ? 16 LEU_LFZW HD21 1HD2 H 0 0 N N N 18.531 19.080 50.251 ? ? ? 17 LEU_LFZW HD22 2HD2 H 0 0 N N N 18.105 17.366 50.817 ? ? ? 18 LEU_LFZW HD23 3HD2 H 0 0 N N N 17.768 17.745 49.214 ? ? ? 19 LEU_LFZW H1 H1 H 0 1 N N N 16.803 15.713 51.285 ? ? ? 20 LEU_LFZW H2 H2 H 0 1 N N N 16.888 16.379 52.774 ? ? ? 21 LEU_LFZW H3 H3 H 0 1 N N N 15.974 15.049 52.525 ? ? ? 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LEU_LFZW N CA SING N N 1 LEU_LFZW CA C SING N N 2 LEU_LFZW CA CB SING N N 3 LEU_LFZW CA HA SING N N 4 LEU_LFZW C O DOUB N N 5 LEU_LFZW C OXT SING N N 6 LEU_LFZW CB CG SING N N 7 LEU_LFZW CB HB2 SING N N 8 LEU_LFZW CB HB3 SING N N 9 LEU_LFZW CG CD1 SING N N 10 LEU_LFZW CG CD2 SING N N 11 LEU_LFZW CG HG SING N N 12 LEU_LFZW CD1 HD11 SING N N 13 LEU_LFZW CD1 HD12 SING N N 14 LEU_LFZW CD1 HD13 SING N N 15 LEU_LFZW CD2 HD21 SING N N 16 LEU_LFZW CD2 HD22 SING N N 17 LEU_LFZW CD2 HD23 SING N N 18 LEU_LFZW H1 N SING N N 19 LEU_LFZW H2 N SING N N 20 LEU_LFZW H3 N SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LEU_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)C[C@@H](C(=O)[O-])[NH3+] LEU_LFZW SMILES OpenEye/OEToolkits 1.4.2 CC(C)CC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id LEU_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-4-methyl-pentanoate # data_LEU_LL # _chem_comp.id LEU_LL _chem_comp.name "L-LEUCINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H11 N O" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 113.158 _chem_comp.one_letter_code L _chem_comp.three_letter_code LEU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LEU_LL N N N -1 1 N N N 16.293 15.907 52.123 ? ? ? 1 LEU_LL CA CA C 0 1 N N S 15.121 16.772 51.804 ? ? ? 2 LEU_LL C C C -1 1 N N N 13.865 15.975 51.517 ? ? ? 3 LEU_LL O O O 0 1 N N N 12.808 16.576 51.643 ? ? ? 4 LEU_LL CB CB C 0 1 N N N 15.395 17.657 50.575 ? ? ? 5 LEU_LL CG CG C 0 1 N N N 16.407 18.798 50.632 ? ? ? 6 LEU_LL CD1 CD1 C 0 1 N N N 16.398 19.395 52.065 ? ? ? 7 LEU_LL CD2 CD2 C 0 1 N N N 17.792 18.247 50.210 ? ? ? 8 LEU_LL H H H 0 1 N N N 17.138 16.443 52.316 ? ? ? 9 LEU_LL HA HA H 0 1 N N N 14.962 17.396 52.714 ? ? ? 10 LEU_LL HB2 1HB H 0 1 N N N 15.673 16.990 49.725 ? ? ? 11 LEU_LL HB3 2HB H 0 1 N N N 14.421 18.076 50.228 ? ? ? 12 LEU_LL HG HG H 0 1 N N N 16.148 19.623 49.927 ? ? ? 13 LEU_LL HD11 1HD1 H 0 0 N N N 17.137 20.228 52.106 ? ? ? 14 LEU_LL HD12 2HD1 H 0 0 N N N 15.379 19.710 52.390 ? ? ? 15 LEU_LL HD13 3HD1 H 0 0 N N N 16.577 18.624 52.850 ? ? ? 16 LEU_LL HD21 1HD2 H 0 0 N N N 18.531 19.080 50.251 ? ? ? 17 LEU_LL HD22 2HD2 H 0 0 N N N 18.105 17.366 50.817 ? ? ? 18 LEU_LL HD23 3HD2 H 0 0 N N N 17.768 17.745 49.214 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LEU_LL N CA SING N N 1 LEU_LL N H SING N N 2 LEU_LL CA C SING N N 3 LEU_LL CA CB SING N N 4 LEU_LL CA HA SING N N 5 LEU_LL C O DOUB N N 6 LEU_LL CB CG SING N N 7 LEU_LL CB HB2 SING N N 8 LEU_LL CB HB3 SING N N 9 LEU_LL CG CD1 SING N N 10 LEU_LL CG CD2 SING N N 11 LEU_LL CG HG SING N N 12 LEU_LL CD1 HD11 SING N N 13 LEU_LL CD1 HD12 SING N N 14 LEU_LL CD1 HD13 SING N N 15 LEU_LL CD2 HD21 SING N N 16 LEU_LL CD2 HD22 SING N N 17 LEU_LL CD2 HD23 SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LEU_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)C[C@@H]([C-]=O)[NH-] LEU_LL SMILES OpenEye/OEToolkits 1.4.2 CC(C)CC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id LEU_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-4-methyl-1-oxo-pentan-2-yl]azanide # data_LEU_LSN3 # _chem_comp.id LEU_LSN3 _chem_comp.name "L-LEUCINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N O" _chem_comp.mon_nstd_parent_comp_id LEU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 115.174 _chem_comp.one_letter_code L _chem_comp.three_letter_code LEU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LEU_LSN3 N N N 1 1 N N N 16.293 15.907 52.123 ? ? ? 1 LEU_LSN3 CA CA C 0 1 N N S 15.121 16.772 51.804 ? ? ? 2 LEU_LSN3 C C C -1 1 N N N 13.865 15.975 51.517 ? ? ? 3 LEU_LSN3 O O O 0 1 N N N 12.808 16.576 51.643 ? ? ? 4 LEU_LSN3 CB CB C 0 1 N N N 15.395 17.657 50.575 ? ? ? 5 LEU_LSN3 CG CG C 0 1 N N N 16.407 18.798 50.632 ? ? ? 6 LEU_LSN3 CD1 CD1 C 0 1 N N N 16.398 19.395 52.065 ? ? ? 7 LEU_LSN3 CD2 CD2 C 0 1 N N N 17.792 18.247 50.210 ? ? ? 8 LEU_LSN3 HA HA H 0 1 N N N 14.962 17.396 52.714 ? ? ? 9 LEU_LSN3 HB2 1HB H 0 1 N N N 15.673 16.990 49.725 ? ? ? 10 LEU_LSN3 HB3 2HB H 0 1 N N N 14.421 18.076 50.228 ? ? ? 11 LEU_LSN3 HG HG H 0 1 N N N 16.148 19.623 49.927 ? ? ? 12 LEU_LSN3 HD11 1HD1 H 0 0 N N N 17.137 20.228 52.106 ? ? ? 13 LEU_LSN3 HD12 2HD1 H 0 0 N N N 15.379 19.710 52.390 ? ? ? 14 LEU_LSN3 HD13 3HD1 H 0 0 N N N 16.577 18.624 52.850 ? ? ? 15 LEU_LSN3 HD21 1HD2 H 0 0 N N N 18.531 19.080 50.251 ? ? ? 16 LEU_LSN3 HD22 2HD2 H 0 0 N N N 18.105 17.366 50.817 ? ? ? 17 LEU_LSN3 HD23 3HD2 H 0 0 N N N 17.768 17.745 49.214 ? ? ? 18 LEU_LSN3 H1 H1 H 0 1 N N N 16.803 15.713 51.285 ? ? ? 19 LEU_LSN3 H2 H2 H 0 1 N N N 16.888 16.379 52.774 ? ? ? 20 LEU_LSN3 H3 H3 H 0 1 N N N 15.974 15.049 52.525 ? ? ? 21 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LEU_LSN3 N CA SING N N 1 LEU_LSN3 CA C SING N N 2 LEU_LSN3 CA CB SING N N 3 LEU_LSN3 CA HA SING N N 4 LEU_LSN3 C O DOUB N N 5 LEU_LSN3 CB CG SING N N 6 LEU_LSN3 CB HB2 SING N N 7 LEU_LSN3 CB HB3 SING N N 8 LEU_LSN3 CG CD1 SING N N 9 LEU_LSN3 CG CD2 SING N N 10 LEU_LSN3 CG HG SING N N 11 LEU_LSN3 CD1 HD11 SING N N 12 LEU_LSN3 CD1 HD12 SING N N 13 LEU_LSN3 CD1 HD13 SING N N 14 LEU_LSN3 CD2 HD21 SING N N 15 LEU_LSN3 CD2 HD22 SING N N 16 LEU_LSN3 CD2 HD23 SING N N 17 LEU_LSN3 H1 N SING N N 18 LEU_LSN3 H2 N SING N N 19 LEU_LSN3 H3 N SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LEU_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)C[C@@H]([C-]=O)[NH3+] LEU_LSN3 SMILES OpenEye/OEToolkits 1.4.2 CC(C)CC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id LEU_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-4-methyl-1-oxo-pentan-2-yl]azanium # data_LYS # _chem_comp.id LYS _chem_comp.name LYSINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 147.195 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LYS N N N 0 1 N N N 37.577 40.385 -3.968 1.422 1.796 0.198 1 LYS CA CA C 0 1 N N S 38.631 39.459 -4.356 1.394 0.355 0.484 2 LYS C C C 0 1 N N N 38.094 38.304 -5.212 2.657 -0.284 -0.032 3 LYS O O O 0 1 N N N 36.873 38.235 -5.490 3.316 0.275 -0.876 4 LYS CB CB C 0 1 N N N 39.374 38.919 -3.139 0.184 -0.278 -0.206 5 LYS CG CG C 0 1 N N N 38.523 38.111 -2.181 -1.102 0.282 0.407 6 LYS CD CD C 0 1 N N N 39.164 36.749 -1.903 -2.313 -0.351 -0.283 7 LYS CE CE C 0 1 N N N 38.106 35.761 -1.382 -3.598 0.208 0.329 8 LYS NZ NZ N 1 1 N N N 37.176 36.546 -0.539 -4.761 -0.400 -0.332 9 LYS OXT OXT O 0 1 N Y N 38.961 37.678 -5.886 3.050 -1.476 0.446 10 LYS H H H 0 1 N N N 37.933 41.152 -3.399 1.489 1.891 -0.804 11 LYS HN2 HN2 H 0 1 N Y N 36.812 39.900 -3.498 0.521 2.162 0.464 12 LYS HA HA H 0 1 N N N 39.352 40.037 -4.979 1.322 0.200 1.560 13 LYS HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 0.210 -0.047 -1.270 14 LYS HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 0.211 -1.359 -0.068 15 LYS HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 -1.128 0.050 1.471 16 LYS HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 -1.130 1.363 0.269 17 LYS HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 -2.287 -0.120 -1.348 18 LYS HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 -2.285 -1.432 -0.145 19 LYS HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 -3.625 -0.023 1.394 20 LYS HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 -3.626 1.289 0.192 21 LYS HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 -4.736 -0.185 -1.318 22 LYS HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 -4.735 -1.400 -0.205 23 LYS HZ3 3HZ H 0 1 N N N 36.774 37.350 -1.021 -5.609 -0.031 0.071 24 LYS HXT HXT H 0 1 N Y N 38.628 36.963 -6.415 3.861 -1.886 0.115 25 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LYS N CA SING N N 1 LYS N H SING N N 2 LYS N HN2 SING N N 3 LYS CA C SING N N 4 LYS CA CB SING N N 5 LYS CA HA SING N N 6 LYS C O DOUB N N 7 LYS C OXT SING N N 8 LYS CB CG SING N N 9 LYS CB HB2 SING N N 10 LYS CB HB3 SING N N 11 LYS CG CD SING N N 12 LYS CG HG2 SING N N 13 LYS CG HG3 SING N N 14 LYS CD CE SING N N 15 LYS CD HD2 SING N N 16 LYS CD HD3 SING N N 17 LYS CE NZ SING N N 18 LYS CE HE2 SING N N 19 LYS CE HE3 SING N N 20 LYS NZ HZ1 SING N N 21 LYS NZ HZ2 SING N N 22 LYS NZ HZ3 SING N N 23 LYS OXT HXT SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LYS SMILES CACTVS 2.87 N[C@@H](CCCC[NH3+])C(O)=O LYS SMILES_CANONICAL CACTVS 2.87 NC(CCCC[NH3+])C(O)=O LYS INCHI InChi 1 InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 LYS SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC[NH3+])C[C@@H](C(=O)O)N LYS SMILES OpenEye/OEToolkits 1.4.2 C(CC[NH3+])CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id LYS _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(5S)-5-amino-5-carboxy-pentyl]azanium # data_LYS_LEO2 # _chem_comp.id LYS_LEO2 _chem_comp.name "L-LYSINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N2 O2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 145.180 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LYS_LEO2 N N N -1 1 N N N 37.577 40.385 -3.968 ? ? ? 1 LYS_LEO2 CA CA C 0 1 N N S 38.631 39.459 -4.356 ? ? ? 2 LYS_LEO2 C C C 0 1 N N N 38.094 38.304 -5.212 ? ? ? 3 LYS_LEO2 O O O 0 1 N N N 36.873 38.235 -5.490 ? ? ? 4 LYS_LEO2 CB CB C 0 1 N N N 39.374 38.919 -3.139 ? ? ? 5 LYS_LEO2 CG CG C 0 1 N N N 38.523 38.111 -2.181 ? ? ? 6 LYS_LEO2 CD CD C 0 1 N N N 39.164 36.749 -1.903 ? ? ? 7 LYS_LEO2 CE CE C 0 1 N N N 38.106 35.761 -1.382 ? ? ? 8 LYS_LEO2 NZ NZ N 1 1 N N N 37.176 36.546 -0.539 ? ? ? 9 LYS_LEO2 OXT OXT O -1 1 N Y N 38.961 37.678 -5.886 ? ? ? 10 LYS_LEO2 H H H 0 1 N N N 37.933 41.152 -3.399 ? ? ? 11 LYS_LEO2 HA HA H 0 1 N N N 39.352 40.037 -4.979 ? ? ? 12 LYS_LEO2 HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 ? ? ? 13 LYS_LEO2 HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 ? ? ? 14 LYS_LEO2 HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 ? ? ? 15 LYS_LEO2 HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 ? ? ? 16 LYS_LEO2 HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 ? ? ? 17 LYS_LEO2 HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 ? ? ? 18 LYS_LEO2 HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 ? ? ? 19 LYS_LEO2 HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 ? ? ? 20 LYS_LEO2 HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 ? ? ? 21 LYS_LEO2 HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 ? ? ? 22 LYS_LEO2 HZ3 3HZ H 0 1 N N N 36.774 37.350 -1.021 ? ? ? 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LYS_LEO2 N CA SING N N 1 LYS_LEO2 N H SING N N 2 LYS_LEO2 CA C SING N N 3 LYS_LEO2 CA CB SING N N 4 LYS_LEO2 CA HA SING N N 5 LYS_LEO2 C O DOUB N N 6 LYS_LEO2 C OXT SING N N 7 LYS_LEO2 CB CG SING N N 8 LYS_LEO2 CB HB2 SING N N 9 LYS_LEO2 CB HB3 SING N N 10 LYS_LEO2 CG CD SING N N 11 LYS_LEO2 CG HG2 SING N N 12 LYS_LEO2 CG HG3 SING N N 13 LYS_LEO2 CD CE SING N N 14 LYS_LEO2 CD HD2 SING N N 15 LYS_LEO2 CD HD3 SING N N 16 LYS_LEO2 CE NZ SING N N 17 LYS_LEO2 CE HE2 SING N N 18 LYS_LEO2 CE HE3 SING N N 19 LYS_LEO2 NZ HZ1 SING N N 20 LYS_LEO2 NZ HZ2 SING N N 21 LYS_LEO2 NZ HZ3 SING N N 22 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LYS_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC[NH3+])C[C@@H](C(=O)[O-])[NH-] LYS_LEO2 SMILES OpenEye/OEToolkits 1.4.2 C(CC[NH3+])CC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id LYS_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-6-azaniumyl-hexanoate # data_LYS_LEO2_DHZ3 # _chem_comp.id LYS_LEO2_DHZ3 _chem_comp.name "L-LYSINE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NZ" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 144.172 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LYS_LEO2_DHZ3 N N N -1 1 N N N 37.577 40.385 -3.968 ? ? ? 1 LYS_LEO2_DHZ3 CA CA C 0 1 N N S 38.631 39.459 -4.356 ? ? ? 2 LYS_LEO2_DHZ3 C C C 0 1 N N N 38.094 38.304 -5.212 ? ? ? 3 LYS_LEO2_DHZ3 O O O 0 1 N N N 36.873 38.235 -5.490 ? ? ? 4 LYS_LEO2_DHZ3 CB CB C 0 1 N N N 39.374 38.919 -3.139 ? ? ? 5 LYS_LEO2_DHZ3 CG CG C 0 1 N N N 38.523 38.111 -2.181 ? ? ? 6 LYS_LEO2_DHZ3 CD CD C 0 1 N N N 39.164 36.749 -1.903 ? ? ? 7 LYS_LEO2_DHZ3 CE CE C 0 1 N N N 38.106 35.761 -1.382 ? ? ? 8 LYS_LEO2_DHZ3 NZ NZ N 0 1 N N N 37.176 36.546 -0.539 ? ? ? 9 LYS_LEO2_DHZ3 OXT OXT O -1 1 N Y N 38.961 37.678 -5.886 ? ? ? 10 LYS_LEO2_DHZ3 H H H 0 1 N N N 37.933 41.152 -3.399 ? ? ? 11 LYS_LEO2_DHZ3 HA HA H 0 1 N N N 39.352 40.037 -4.979 ? ? ? 12 LYS_LEO2_DHZ3 HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 ? ? ? 13 LYS_LEO2_DHZ3 HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 ? ? ? 14 LYS_LEO2_DHZ3 HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 ? ? ? 15 LYS_LEO2_DHZ3 HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 ? ? ? 16 LYS_LEO2_DHZ3 HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 ? ? ? 17 LYS_LEO2_DHZ3 HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 ? ? ? 18 LYS_LEO2_DHZ3 HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 ? ? ? 19 LYS_LEO2_DHZ3 HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 ? ? ? 20 LYS_LEO2_DHZ3 HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 ? ? ? 21 LYS_LEO2_DHZ3 HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 ? ? ? 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LYS_LEO2_DHZ3 N CA SING N N 1 LYS_LEO2_DHZ3 N H SING N N 2 LYS_LEO2_DHZ3 CA C SING N N 3 LYS_LEO2_DHZ3 CA CB SING N N 4 LYS_LEO2_DHZ3 CA HA SING N N 5 LYS_LEO2_DHZ3 C O DOUB N N 6 LYS_LEO2_DHZ3 C OXT SING N N 7 LYS_LEO2_DHZ3 CB CG SING N N 8 LYS_LEO2_DHZ3 CB HB2 SING N N 9 LYS_LEO2_DHZ3 CB HB3 SING N N 10 LYS_LEO2_DHZ3 CG CD SING N N 11 LYS_LEO2_DHZ3 CG HG2 SING N N 12 LYS_LEO2_DHZ3 CG HG3 SING N N 13 LYS_LEO2_DHZ3 CD CE SING N N 14 LYS_LEO2_DHZ3 CD HD2 SING N N 15 LYS_LEO2_DHZ3 CD HD3 SING N N 16 LYS_LEO2_DHZ3 CE NZ SING N N 17 LYS_LEO2_DHZ3 CE HE2 SING N N 18 LYS_LEO2_DHZ3 CE HE3 SING N N 19 LYS_LEO2_DHZ3 NZ HZ1 SING N N 20 LYS_LEO2_DHZ3 NZ HZ2 SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LYS_LEO2_DHZ3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CCN)C[C@@H](C(=O)[O-])[NH-] LYS_LEO2_DHZ3 SMILES OpenEye/OEToolkits 1.4.2 C(CCN)CC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id LYS_LEO2_DHZ3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-6-amino-2-azanidyl-hexanoate # data_LYS_LEO2H # _chem_comp.id LYS_LEO2H _chem_comp.name "L-LYSINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 146.188 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LYS_LEO2H N N N -1 1 N N N 37.577 40.385 -3.968 ? ? ? 1 LYS_LEO2H CA CA C 0 1 N N S 38.631 39.459 -4.356 ? ? ? 2 LYS_LEO2H C C C 0 1 N N N 38.094 38.304 -5.212 ? ? ? 3 LYS_LEO2H O O O 0 1 N N N 36.873 38.235 -5.490 ? ? ? 4 LYS_LEO2H CB CB C 0 1 N N N 39.374 38.919 -3.139 ? ? ? 5 LYS_LEO2H CG CG C 0 1 N N N 38.523 38.111 -2.181 ? ? ? 6 LYS_LEO2H CD CD C 0 1 N N N 39.164 36.749 -1.903 ? ? ? 7 LYS_LEO2H CE CE C 0 1 N N N 38.106 35.761 -1.382 ? ? ? 8 LYS_LEO2H NZ NZ N 1 1 N N N 37.176 36.546 -0.539 ? ? ? 9 LYS_LEO2H OXT OXT O 0 1 N Y N 38.961 37.678 -5.886 ? ? ? 10 LYS_LEO2H H H H 0 1 N N N 37.933 41.152 -3.399 ? ? ? 11 LYS_LEO2H HA HA H 0 1 N N N 39.352 40.037 -4.979 ? ? ? 12 LYS_LEO2H HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 ? ? ? 13 LYS_LEO2H HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 ? ? ? 14 LYS_LEO2H HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 ? ? ? 15 LYS_LEO2H HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 ? ? ? 16 LYS_LEO2H HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 ? ? ? 17 LYS_LEO2H HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 ? ? ? 18 LYS_LEO2H HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 ? ? ? 19 LYS_LEO2H HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 ? ? ? 20 LYS_LEO2H HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 ? ? ? 21 LYS_LEO2H HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 ? ? ? 22 LYS_LEO2H HZ3 3HZ H 0 1 N N N 36.774 37.350 -1.021 ? ? ? 23 LYS_LEO2H HXT HXT H 0 1 N Y N 38.628 36.963 -6.415 ? ? ? 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LYS_LEO2H N CA SING N N 1 LYS_LEO2H N H SING N N 2 LYS_LEO2H CA C SING N N 3 LYS_LEO2H CA CB SING N N 4 LYS_LEO2H CA HA SING N N 5 LYS_LEO2H C O DOUB N N 6 LYS_LEO2H C OXT SING N N 7 LYS_LEO2H CB CG SING N N 8 LYS_LEO2H CB HB2 SING N N 9 LYS_LEO2H CB HB3 SING N N 10 LYS_LEO2H CG CD SING N N 11 LYS_LEO2H CG HG2 SING N N 12 LYS_LEO2H CG HG3 SING N N 13 LYS_LEO2H CD CE SING N N 14 LYS_LEO2H CD HD2 SING N N 15 LYS_LEO2H CD HD3 SING N N 16 LYS_LEO2H CE NZ SING N N 17 LYS_LEO2H CE HE2 SING N N 18 LYS_LEO2H CE HE3 SING N N 19 LYS_LEO2H NZ HZ1 SING N N 20 LYS_LEO2H NZ HZ2 SING N N 21 LYS_LEO2H NZ HZ3 SING N N 22 LYS_LEO2H OXT HXT SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LYS_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC[NH3+])C[C@@H](C(=O)O)[NH-] LYS_LEO2H SMILES OpenEye/OEToolkits 1.4.2 C(CC[NH3+])CC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id LYS_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-5-azaniumyl-1-carboxy-pentyl]azanide # data_LYS_LEO2H_DHZ3 # _chem_comp.id LYS_LEO2H_DHZ3 _chem_comp.name "L-LYSINE-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NZ" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N2 O2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 145.180 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LYS_LEO2H_DHZ3 N N N -1 1 N N N 37.577 40.385 -3.968 ? ? ? 1 LYS_LEO2H_DHZ3 CA CA C 0 1 N N S 38.631 39.459 -4.356 ? ? ? 2 LYS_LEO2H_DHZ3 C C C 0 1 N N N 38.094 38.304 -5.212 ? ? ? 3 LYS_LEO2H_DHZ3 O O O 0 1 N N N 36.873 38.235 -5.490 ? ? ? 4 LYS_LEO2H_DHZ3 CB CB C 0 1 N N N 39.374 38.919 -3.139 ? ? ? 5 LYS_LEO2H_DHZ3 CG CG C 0 1 N N N 38.523 38.111 -2.181 ? ? ? 6 LYS_LEO2H_DHZ3 CD CD C 0 1 N N N 39.164 36.749 -1.903 ? ? ? 7 LYS_LEO2H_DHZ3 CE CE C 0 1 N N N 38.106 35.761 -1.382 ? ? ? 8 LYS_LEO2H_DHZ3 NZ NZ N 0 1 N N N 37.176 36.546 -0.539 ? ? ? 9 LYS_LEO2H_DHZ3 OXT OXT O 0 1 N Y N 38.961 37.678 -5.886 ? ? ? 10 LYS_LEO2H_DHZ3 H H H 0 1 N N N 37.933 41.152 -3.399 ? ? ? 11 LYS_LEO2H_DHZ3 HA HA H 0 1 N N N 39.352 40.037 -4.979 ? ? ? 12 LYS_LEO2H_DHZ3 HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 ? ? ? 13 LYS_LEO2H_DHZ3 HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 ? ? ? 14 LYS_LEO2H_DHZ3 HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 ? ? ? 15 LYS_LEO2H_DHZ3 HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 ? ? ? 16 LYS_LEO2H_DHZ3 HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 ? ? ? 17 LYS_LEO2H_DHZ3 HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 ? ? ? 18 LYS_LEO2H_DHZ3 HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 ? ? ? 19 LYS_LEO2H_DHZ3 HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 ? ? ? 20 LYS_LEO2H_DHZ3 HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 ? ? ? 21 LYS_LEO2H_DHZ3 HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 ? ? ? 22 LYS_LEO2H_DHZ3 HXT HXT H 0 1 N Y N 38.628 36.963 -6.415 ? ? ? 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LYS_LEO2H_DHZ3 N CA SING N N 1 LYS_LEO2H_DHZ3 N H SING N N 2 LYS_LEO2H_DHZ3 CA C SING N N 3 LYS_LEO2H_DHZ3 CA CB SING N N 4 LYS_LEO2H_DHZ3 CA HA SING N N 5 LYS_LEO2H_DHZ3 C O DOUB N N 6 LYS_LEO2H_DHZ3 C OXT SING N N 7 LYS_LEO2H_DHZ3 CB CG SING N N 8 LYS_LEO2H_DHZ3 CB HB2 SING N N 9 LYS_LEO2H_DHZ3 CB HB3 SING N N 10 LYS_LEO2H_DHZ3 CG CD SING N N 11 LYS_LEO2H_DHZ3 CG HG2 SING N N 12 LYS_LEO2H_DHZ3 CG HG3 SING N N 13 LYS_LEO2H_DHZ3 CD CE SING N N 14 LYS_LEO2H_DHZ3 CD HD2 SING N N 15 LYS_LEO2H_DHZ3 CD HD3 SING N N 16 LYS_LEO2H_DHZ3 CE NZ SING N N 17 LYS_LEO2H_DHZ3 CE HE2 SING N N 18 LYS_LEO2H_DHZ3 CE HE3 SING N N 19 LYS_LEO2H_DHZ3 NZ HZ1 SING N N 20 LYS_LEO2H_DHZ3 NZ HZ2 SING N N 21 LYS_LEO2H_DHZ3 OXT HXT SING N N 22 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LYS_LEO2H_DHZ3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CCN)C[C@@H](C(=O)O)[NH-] LYS_LEO2H_DHZ3 SMILES OpenEye/OEToolkits 1.4.2 C(CCN)CC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id LYS_LEO2H_DHZ3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-5-amino-1-carboxy-pentyl]azanide # data_LYS_LFOH # _chem_comp.id LYS_LFOH _chem_comp.name "L-LYSINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N2 O2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 147.195 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LYS_LFOH N N N 0 1 N N N 37.577 40.385 -3.968 ? ? ? 1 LYS_LFOH CA CA C 0 1 N N S 38.631 39.459 -4.356 ? ? ? 2 LYS_LFOH C C C 0 1 N N N 38.094 38.304 -5.212 ? ? ? 3 LYS_LFOH O O O 0 1 N N N 36.873 38.235 -5.490 ? ? ? 4 LYS_LFOH CB CB C 0 1 N N N 39.374 38.919 -3.139 ? ? ? 5 LYS_LFOH CG CG C 0 1 N N N 38.523 38.111 -2.181 ? ? ? 6 LYS_LFOH CD CD C 0 1 N N N 39.164 36.749 -1.903 ? ? ? 7 LYS_LFOH CE CE C 0 1 N N N 38.106 35.761 -1.382 ? ? ? 8 LYS_LFOH NZ NZ N 1 1 N N N 37.176 36.546 -0.539 ? ? ? 9 LYS_LFOH OXT OXT O 0 1 N Y N 38.961 37.678 -5.886 ? ? ? 10 LYS_LFOH HA HA H 0 1 N N N 39.352 40.037 -4.979 ? ? ? 11 LYS_LFOH HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 ? ? ? 12 LYS_LFOH HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 ? ? ? 13 LYS_LFOH HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 ? ? ? 14 LYS_LFOH HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 ? ? ? 15 LYS_LFOH HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 ? ? ? 16 LYS_LFOH HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 ? ? ? 17 LYS_LFOH HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 ? ? ? 18 LYS_LFOH HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 ? ? ? 19 LYS_LFOH HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 ? ? ? 20 LYS_LFOH HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 ? ? ? 21 LYS_LFOH HZ3 3HZ H 0 1 N N N 36.774 37.350 -1.021 ? ? ? 22 LYS_LFOH HXT HXT H 0 1 N Y N 38.628 36.963 -6.415 ? ? ? 23 LYS_LFOH H1 H1 H 0 1 N N N 37.661 40.597 -2.994 ? ? ? 24 LYS_LFOH H2 H2 H 0 1 N N N 37.660 41.227 -4.501 ? ? ? 25 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LYS_LFOH N CA SING N N 1 LYS_LFOH CA C SING N N 2 LYS_LFOH CA CB SING N N 3 LYS_LFOH CA HA SING N N 4 LYS_LFOH C O DOUB N N 5 LYS_LFOH C OXT SING N N 6 LYS_LFOH CB CG SING N N 7 LYS_LFOH CB HB2 SING N N 8 LYS_LFOH CB HB3 SING N N 9 LYS_LFOH CG CD SING N N 10 LYS_LFOH CG HG2 SING N N 11 LYS_LFOH CG HG3 SING N N 12 LYS_LFOH CD CE SING N N 13 LYS_LFOH CD HD2 SING N N 14 LYS_LFOH CD HD3 SING N N 15 LYS_LFOH CE NZ SING N N 16 LYS_LFOH CE HE2 SING N N 17 LYS_LFOH CE HE3 SING N N 18 LYS_LFOH NZ HZ1 SING N N 19 LYS_LFOH NZ HZ2 SING N N 20 LYS_LFOH NZ HZ3 SING N N 21 LYS_LFOH OXT HXT SING N N 22 LYS_LFOH H1 N SING N N 23 LYS_LFOH H2 N SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LYS_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC[NH3+])C[C@@H](C(=O)O)N LYS_LFOH SMILES OpenEye/OEToolkits 1.4.2 C(CC[NH3+])CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id LYS_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(5S)-5-amino-5-carboxy-pentyl]azanium # data_LYS_LFOH_DHZ3 # _chem_comp.id LYS_LFOH_DHZ3 _chem_comp.name "L-LYSINE-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED NZ" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 146.188 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LYS_LFOH_DHZ3 N N N 0 1 N N N 37.577 40.385 -3.968 ? ? ? 1 LYS_LFOH_DHZ3 CA CA C 0 1 N N S 38.631 39.459 -4.356 ? ? ? 2 LYS_LFOH_DHZ3 C C C 0 1 N N N 38.094 38.304 -5.212 ? ? ? 3 LYS_LFOH_DHZ3 O O O 0 1 N N N 36.873 38.235 -5.490 ? ? ? 4 LYS_LFOH_DHZ3 CB CB C 0 1 N N N 39.374 38.919 -3.139 ? ? ? 5 LYS_LFOH_DHZ3 CG CG C 0 1 N N N 38.523 38.111 -2.181 ? ? ? 6 LYS_LFOH_DHZ3 CD CD C 0 1 N N N 39.164 36.749 -1.903 ? ? ? 7 LYS_LFOH_DHZ3 CE CE C 0 1 N N N 38.106 35.761 -1.382 ? ? ? 8 LYS_LFOH_DHZ3 NZ NZ N 0 1 N N N 37.176 36.546 -0.539 ? ? ? 9 LYS_LFOH_DHZ3 OXT OXT O 0 1 N Y N 38.961 37.678 -5.886 ? ? ? 10 LYS_LFOH_DHZ3 HA HA H 0 1 N N N 39.352 40.037 -4.979 ? ? ? 11 LYS_LFOH_DHZ3 HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 ? ? ? 12 LYS_LFOH_DHZ3 HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 ? ? ? 13 LYS_LFOH_DHZ3 HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 ? ? ? 14 LYS_LFOH_DHZ3 HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 ? ? ? 15 LYS_LFOH_DHZ3 HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 ? ? ? 16 LYS_LFOH_DHZ3 HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 ? ? ? 17 LYS_LFOH_DHZ3 HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 ? ? ? 18 LYS_LFOH_DHZ3 HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 ? ? ? 19 LYS_LFOH_DHZ3 HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 ? ? ? 20 LYS_LFOH_DHZ3 HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 ? ? ? 21 LYS_LFOH_DHZ3 HXT HXT H 0 1 N Y N 38.628 36.963 -6.415 ? ? ? 22 LYS_LFOH_DHZ3 H1 H1 H 0 1 N N N 37.661 40.597 -2.994 ? ? ? 23 LYS_LFOH_DHZ3 H2 H2 H 0 1 N N N 37.660 41.227 -4.501 ? ? ? 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LYS_LFOH_DHZ3 N CA SING N N 1 LYS_LFOH_DHZ3 CA C SING N N 2 LYS_LFOH_DHZ3 CA CB SING N N 3 LYS_LFOH_DHZ3 CA HA SING N N 4 LYS_LFOH_DHZ3 C O DOUB N N 5 LYS_LFOH_DHZ3 C OXT SING N N 6 LYS_LFOH_DHZ3 CB CG SING N N 7 LYS_LFOH_DHZ3 CB HB2 SING N N 8 LYS_LFOH_DHZ3 CB HB3 SING N N 9 LYS_LFOH_DHZ3 CG CD SING N N 10 LYS_LFOH_DHZ3 CG HG2 SING N N 11 LYS_LFOH_DHZ3 CG HG3 SING N N 12 LYS_LFOH_DHZ3 CD CE SING N N 13 LYS_LFOH_DHZ3 CD HD2 SING N N 14 LYS_LFOH_DHZ3 CD HD3 SING N N 15 LYS_LFOH_DHZ3 CE NZ SING N N 16 LYS_LFOH_DHZ3 CE HE2 SING N N 17 LYS_LFOH_DHZ3 CE HE3 SING N N 18 LYS_LFOH_DHZ3 NZ HZ1 SING N N 19 LYS_LFOH_DHZ3 NZ HZ2 SING N N 20 LYS_LFOH_DHZ3 OXT HXT SING N N 21 LYS_LFOH_DHZ3 H1 N SING N N 22 LYS_LFOH_DHZ3 H2 N SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LYS_LFOH_DHZ3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CCN)C[C@@H](C(=O)O)N LYS_LFOH_DHZ3 SMILES OpenEye/OEToolkits 1.4.2 C(CCN)CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id LYS_LFOH_DHZ3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2,6-diaminohexanoic acid" # data_LYS_LFZW # _chem_comp.id LYS_LFZW _chem_comp.name "L-LYSINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N2 O2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 147.195 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LYS_LFZW N N N 1 1 N N N 37.577 40.385 -3.968 ? ? ? 1 LYS_LFZW CA CA C 0 1 N N S 38.631 39.459 -4.356 ? ? ? 2 LYS_LFZW C C C 0 1 N N N 38.094 38.304 -5.212 ? ? ? 3 LYS_LFZW O O O 0 1 N N N 36.873 38.235 -5.490 ? ? ? 4 LYS_LFZW CB CB C 0 1 N N N 39.374 38.919 -3.139 ? ? ? 5 LYS_LFZW CG CG C 0 1 N N N 38.523 38.111 -2.181 ? ? ? 6 LYS_LFZW CD CD C 0 1 N N N 39.164 36.749 -1.903 ? ? ? 7 LYS_LFZW CE CE C 0 1 N N N 38.106 35.761 -1.382 ? ? ? 8 LYS_LFZW NZ NZ N 1 1 N N N 37.176 36.546 -0.539 ? ? ? 9 LYS_LFZW OXT OXT O -1 1 N Y N 38.961 37.678 -5.886 ? ? ? 10 LYS_LFZW HA HA H 0 1 N N N 39.352 40.037 -4.979 ? ? ? 11 LYS_LFZW HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 ? ? ? 12 LYS_LFZW HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 ? ? ? 13 LYS_LFZW HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 ? ? ? 14 LYS_LFZW HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 ? ? ? 15 LYS_LFZW HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 ? ? ? 16 LYS_LFZW HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 ? ? ? 17 LYS_LFZW HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 ? ? ? 18 LYS_LFZW HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 ? ? ? 19 LYS_LFZW HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 ? ? ? 20 LYS_LFZW HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 ? ? ? 21 LYS_LFZW HZ3 3HZ H 0 1 N N N 36.774 37.350 -1.021 ? ? ? 22 LYS_LFZW H1 H1 H 0 1 N N N 37.661 40.597 -2.994 ? ? ? 23 LYS_LFZW H2 H2 H 0 1 N N N 37.660 41.227 -4.501 ? ? ? 24 LYS_LFZW H3 H3 H 0 1 N N N 36.685 39.967 -4.142 ? ? ? 25 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LYS_LFZW N CA SING N N 1 LYS_LFZW CA C SING N N 2 LYS_LFZW CA CB SING N N 3 LYS_LFZW CA HA SING N N 4 LYS_LFZW C O DOUB N N 5 LYS_LFZW C OXT SING N N 6 LYS_LFZW CB CG SING N N 7 LYS_LFZW CB HB2 SING N N 8 LYS_LFZW CB HB3 SING N N 9 LYS_LFZW CG CD SING N N 10 LYS_LFZW CG HG2 SING N N 11 LYS_LFZW CG HG3 SING N N 12 LYS_LFZW CD CE SING N N 13 LYS_LFZW CD HD2 SING N N 14 LYS_LFZW CD HD3 SING N N 15 LYS_LFZW CE NZ SING N N 16 LYS_LFZW CE HE2 SING N N 17 LYS_LFZW CE HE3 SING N N 18 LYS_LFZW NZ HZ1 SING N N 19 LYS_LFZW NZ HZ2 SING N N 20 LYS_LFZW NZ HZ3 SING N N 21 LYS_LFZW H1 N SING N N 22 LYS_LFZW H2 N SING N N 23 LYS_LFZW H3 N SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LYS_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC[NH3+])C[C@@H](C(=O)[O-])[NH3+] LYS_LFZW SMILES OpenEye/OEToolkits 1.4.2 C(CC[NH3+])CC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id LYS_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2,6-diazaniumylhexanoate # data_LYS_LFZW_DHZ3 # _chem_comp.id LYS_LFZW_DHZ3 _chem_comp.name "L-LYSINE-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED NZ" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 146.188 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LYS_LFZW_DHZ3 N N N 1 1 N N N 37.577 40.385 -3.968 ? ? ? 1 LYS_LFZW_DHZ3 CA CA C 0 1 N N S 38.631 39.459 -4.356 ? ? ? 2 LYS_LFZW_DHZ3 C C C 0 1 N N N 38.094 38.304 -5.212 ? ? ? 3 LYS_LFZW_DHZ3 O O O 0 1 N N N 36.873 38.235 -5.490 ? ? ? 4 LYS_LFZW_DHZ3 CB CB C 0 1 N N N 39.374 38.919 -3.139 ? ? ? 5 LYS_LFZW_DHZ3 CG CG C 0 1 N N N 38.523 38.111 -2.181 ? ? ? 6 LYS_LFZW_DHZ3 CD CD C 0 1 N N N 39.164 36.749 -1.903 ? ? ? 7 LYS_LFZW_DHZ3 CE CE C 0 1 N N N 38.106 35.761 -1.382 ? ? ? 8 LYS_LFZW_DHZ3 NZ NZ N 0 1 N N N 37.176 36.546 -0.539 ? ? ? 9 LYS_LFZW_DHZ3 OXT OXT O -1 1 N Y N 38.961 37.678 -5.886 ? ? ? 10 LYS_LFZW_DHZ3 HA HA H 0 1 N N N 39.352 40.037 -4.979 ? ? ? 11 LYS_LFZW_DHZ3 HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 ? ? ? 12 LYS_LFZW_DHZ3 HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 ? ? ? 13 LYS_LFZW_DHZ3 HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 ? ? ? 14 LYS_LFZW_DHZ3 HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 ? ? ? 15 LYS_LFZW_DHZ3 HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 ? ? ? 16 LYS_LFZW_DHZ3 HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 ? ? ? 17 LYS_LFZW_DHZ3 HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 ? ? ? 18 LYS_LFZW_DHZ3 HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 ? ? ? 19 LYS_LFZW_DHZ3 HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 ? ? ? 20 LYS_LFZW_DHZ3 HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 ? ? ? 21 LYS_LFZW_DHZ3 H1 H1 H 0 1 N N N 37.661 40.597 -2.994 ? ? ? 22 LYS_LFZW_DHZ3 H2 H2 H 0 1 N N N 37.660 41.227 -4.501 ? ? ? 23 LYS_LFZW_DHZ3 H3 H3 H 0 1 N N N 36.685 39.967 -4.142 ? ? ? 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LYS_LFZW_DHZ3 N CA SING N N 1 LYS_LFZW_DHZ3 CA C SING N N 2 LYS_LFZW_DHZ3 CA CB SING N N 3 LYS_LFZW_DHZ3 CA HA SING N N 4 LYS_LFZW_DHZ3 C O DOUB N N 5 LYS_LFZW_DHZ3 C OXT SING N N 6 LYS_LFZW_DHZ3 CB CG SING N N 7 LYS_LFZW_DHZ3 CB HB2 SING N N 8 LYS_LFZW_DHZ3 CB HB3 SING N N 9 LYS_LFZW_DHZ3 CG CD SING N N 10 LYS_LFZW_DHZ3 CG HG2 SING N N 11 LYS_LFZW_DHZ3 CG HG3 SING N N 12 LYS_LFZW_DHZ3 CD CE SING N N 13 LYS_LFZW_DHZ3 CD HD2 SING N N 14 LYS_LFZW_DHZ3 CD HD3 SING N N 15 LYS_LFZW_DHZ3 CE NZ SING N N 16 LYS_LFZW_DHZ3 CE HE2 SING N N 17 LYS_LFZW_DHZ3 CE HE3 SING N N 18 LYS_LFZW_DHZ3 NZ HZ1 SING N N 19 LYS_LFZW_DHZ3 NZ HZ2 SING N N 20 LYS_LFZW_DHZ3 H1 N SING N N 21 LYS_LFZW_DHZ3 H2 N SING N N 22 LYS_LFZW_DHZ3 H3 N SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LYS_LFZW_DHZ3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CCN)C[C@@H](C(=O)[O-])[NH3+] LYS_LFZW_DHZ3 SMILES OpenEye/OEToolkits 1.4.2 C(CCN)CC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id LYS_LFZW_DHZ3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-6-amino-2-azaniumyl-hexanoate # data_LYS_LL # _chem_comp.id LYS_LL _chem_comp.name "L-LYSINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H13 N2 O" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 129.180 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LYS_LL N N N -1 1 N N N 37.577 40.385 -3.968 ? ? ? 1 LYS_LL CA CA C 0 1 N N S 38.631 39.459 -4.356 ? ? ? 2 LYS_LL C C C -1 1 N N N 38.094 38.304 -5.212 ? ? ? 3 LYS_LL O O O 0 1 N N N 36.873 38.235 -5.490 ? ? ? 4 LYS_LL CB CB C 0 1 N N N 39.374 38.919 -3.139 ? ? ? 5 LYS_LL CG CG C 0 1 N N N 38.523 38.111 -2.181 ? ? ? 6 LYS_LL CD CD C 0 1 N N N 39.164 36.749 -1.903 ? ? ? 7 LYS_LL CE CE C 0 1 N N N 38.106 35.761 -1.382 ? ? ? 8 LYS_LL NZ NZ N 1 1 N N N 37.176 36.546 -0.539 ? ? ? 9 LYS_LL H H H 0 1 N N N 37.933 41.152 -3.399 ? ? ? 10 LYS_LL HA HA H 0 1 N N N 39.352 40.037 -4.979 ? ? ? 11 LYS_LL HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 ? ? ? 12 LYS_LL HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 ? ? ? 13 LYS_LL HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 ? ? ? 14 LYS_LL HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 ? ? ? 15 LYS_LL HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 ? ? ? 16 LYS_LL HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 ? ? ? 17 LYS_LL HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 ? ? ? 18 LYS_LL HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 ? ? ? 19 LYS_LL HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 ? ? ? 20 LYS_LL HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 ? ? ? 21 LYS_LL HZ3 3HZ H 0 1 N N N 36.774 37.350 -1.021 ? ? ? 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LYS_LL N CA SING N N 1 LYS_LL N H SING N N 2 LYS_LL CA C SING N N 3 LYS_LL CA CB SING N N 4 LYS_LL CA HA SING N N 5 LYS_LL C O DOUB N N 6 LYS_LL CB CG SING N N 7 LYS_LL CB HB2 SING N N 8 LYS_LL CB HB3 SING N N 9 LYS_LL CG CD SING N N 10 LYS_LL CG HG2 SING N N 11 LYS_LL CG HG3 SING N N 12 LYS_LL CD CE SING N N 13 LYS_LL CD HD2 SING N N 14 LYS_LL CD HD3 SING N N 15 LYS_LL CE NZ SING N N 16 LYS_LL CE HE2 SING N N 17 LYS_LL CE HE3 SING N N 18 LYS_LL NZ HZ1 SING N N 19 LYS_LL NZ HZ2 SING N N 20 LYS_LL NZ HZ3 SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LYS_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC[NH3+])C[C@@H]([C-]=O)[NH-] LYS_LL SMILES OpenEye/OEToolkits 1.4.2 C(CC[NH3+])CC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id LYS_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-6-azaniumyl-1-oxo-hexan-2-yl]azanide # data_LYS_LL_DHZ3 # _chem_comp.id LYS_LL_DHZ3 _chem_comp.name "L-LYSINE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NZ" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 128.172 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LYS_LL_DHZ3 N N N -1 1 N N N 37.577 40.385 -3.968 ? ? ? 1 LYS_LL_DHZ3 CA CA C 0 1 N N S 38.631 39.459 -4.356 ? ? ? 2 LYS_LL_DHZ3 C C C -1 1 N N N 38.094 38.304 -5.212 ? ? ? 3 LYS_LL_DHZ3 O O O 0 1 N N N 36.873 38.235 -5.490 ? ? ? 4 LYS_LL_DHZ3 CB CB C 0 1 N N N 39.374 38.919 -3.139 ? ? ? 5 LYS_LL_DHZ3 CG CG C 0 1 N N N 38.523 38.111 -2.181 ? ? ? 6 LYS_LL_DHZ3 CD CD C 0 1 N N N 39.164 36.749 -1.903 ? ? ? 7 LYS_LL_DHZ3 CE CE C 0 1 N N N 38.106 35.761 -1.382 ? ? ? 8 LYS_LL_DHZ3 NZ NZ N 0 1 N N N 37.176 36.546 -0.539 ? ? ? 9 LYS_LL_DHZ3 H H H 0 1 N N N 37.933 41.152 -3.399 ? ? ? 10 LYS_LL_DHZ3 HA HA H 0 1 N N N 39.352 40.037 -4.979 ? ? ? 11 LYS_LL_DHZ3 HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 ? ? ? 12 LYS_LL_DHZ3 HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 ? ? ? 13 LYS_LL_DHZ3 HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 ? ? ? 14 LYS_LL_DHZ3 HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 ? ? ? 15 LYS_LL_DHZ3 HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 ? ? ? 16 LYS_LL_DHZ3 HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 ? ? ? 17 LYS_LL_DHZ3 HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 ? ? ? 18 LYS_LL_DHZ3 HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 ? ? ? 19 LYS_LL_DHZ3 HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 ? ? ? 20 LYS_LL_DHZ3 HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 ? ? ? 21 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LYS_LL_DHZ3 N CA SING N N 1 LYS_LL_DHZ3 N H SING N N 2 LYS_LL_DHZ3 CA C SING N N 3 LYS_LL_DHZ3 CA CB SING N N 4 LYS_LL_DHZ3 CA HA SING N N 5 LYS_LL_DHZ3 C O DOUB N N 6 LYS_LL_DHZ3 CB CG SING N N 7 LYS_LL_DHZ3 CB HB2 SING N N 8 LYS_LL_DHZ3 CB HB3 SING N N 9 LYS_LL_DHZ3 CG CD SING N N 10 LYS_LL_DHZ3 CG HG2 SING N N 11 LYS_LL_DHZ3 CG HG3 SING N N 12 LYS_LL_DHZ3 CD CE SING N N 13 LYS_LL_DHZ3 CD HD2 SING N N 14 LYS_LL_DHZ3 CD HD3 SING N N 15 LYS_LL_DHZ3 CE NZ SING N N 16 LYS_LL_DHZ3 CE HE2 SING N N 17 LYS_LL_DHZ3 CE HE3 SING N N 18 LYS_LL_DHZ3 NZ HZ1 SING N N 19 LYS_LL_DHZ3 NZ HZ2 SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LYS_LL_DHZ3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CCN)C[C@@H]([C-]=O)[NH-] LYS_LL_DHZ3 SMILES OpenEye/OEToolkits 1.4.2 C(CCN)CC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id LYS_LL_DHZ3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-6-amino-1-oxo-hexan-2-yl]azanide # data_LYS_LSN3 # _chem_comp.id LYS_LSN3 _chem_comp.name "L-LYSINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N2 O" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 131.196 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LYS_LSN3 N N N 1 1 N N N 37.577 40.385 -3.968 ? ? ? 1 LYS_LSN3 CA CA C 0 1 N N S 38.631 39.459 -4.356 ? ? ? 2 LYS_LSN3 C C C -1 1 N N N 38.094 38.304 -5.212 ? ? ? 3 LYS_LSN3 O O O 0 1 N N N 36.873 38.235 -5.490 ? ? ? 4 LYS_LSN3 CB CB C 0 1 N N N 39.374 38.919 -3.139 ? ? ? 5 LYS_LSN3 CG CG C 0 1 N N N 38.523 38.111 -2.181 ? ? ? 6 LYS_LSN3 CD CD C 0 1 N N N 39.164 36.749 -1.903 ? ? ? 7 LYS_LSN3 CE CE C 0 1 N N N 38.106 35.761 -1.382 ? ? ? 8 LYS_LSN3 NZ NZ N 1 1 N N N 37.176 36.546 -0.539 ? ? ? 9 LYS_LSN3 HA HA H 0 1 N N N 39.352 40.037 -4.979 ? ? ? 10 LYS_LSN3 HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 ? ? ? 11 LYS_LSN3 HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 ? ? ? 12 LYS_LSN3 HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 ? ? ? 13 LYS_LSN3 HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 ? ? ? 14 LYS_LSN3 HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 ? ? ? 15 LYS_LSN3 HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 ? ? ? 16 LYS_LSN3 HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 ? ? ? 17 LYS_LSN3 HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 ? ? ? 18 LYS_LSN3 HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 ? ? ? 19 LYS_LSN3 HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 ? ? ? 20 LYS_LSN3 HZ3 3HZ H 0 1 N N N 36.774 37.350 -1.021 ? ? ? 21 LYS_LSN3 H1 H1 H 0 1 N N N 37.661 40.597 -2.994 ? ? ? 22 LYS_LSN3 H2 H2 H 0 1 N N N 37.660 41.227 -4.501 ? ? ? 23 LYS_LSN3 H3 H3 H 0 1 N N N 36.685 39.967 -4.142 ? ? ? 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LYS_LSN3 N CA SING N N 1 LYS_LSN3 CA C SING N N 2 LYS_LSN3 CA CB SING N N 3 LYS_LSN3 CA HA SING N N 4 LYS_LSN3 C O DOUB N N 5 LYS_LSN3 CB CG SING N N 6 LYS_LSN3 CB HB2 SING N N 7 LYS_LSN3 CB HB3 SING N N 8 LYS_LSN3 CG CD SING N N 9 LYS_LSN3 CG HG2 SING N N 10 LYS_LSN3 CG HG3 SING N N 11 LYS_LSN3 CD CE SING N N 12 LYS_LSN3 CD HD2 SING N N 13 LYS_LSN3 CD HD3 SING N N 14 LYS_LSN3 CE NZ SING N N 15 LYS_LSN3 CE HE2 SING N N 16 LYS_LSN3 CE HE3 SING N N 17 LYS_LSN3 NZ HZ1 SING N N 18 LYS_LSN3 NZ HZ2 SING N N 19 LYS_LSN3 NZ HZ3 SING N N 20 LYS_LSN3 H1 N SING N N 21 LYS_LSN3 H2 N SING N N 22 LYS_LSN3 H3 N SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LYS_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CC[NH3+])C[C@@H]([C-]=O)[NH3+] LYS_LSN3 SMILES OpenEye/OEToolkits 1.4.2 C(CC[NH3+])CC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id LYS_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-6-azaniumyl-1-oxo-hexan-2-yl]azanium # data_LYS_LSN3_DHZ3 # _chem_comp.id LYS_LSN3_DHZ3 _chem_comp.name "L-LYSINE-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NZ" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 130.188 _chem_comp.one_letter_code K _chem_comp.three_letter_code LYS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal LYS_LSN3_DHZ3 N N N 1 1 N N N 37.577 40.385 -3.968 ? ? ? 1 LYS_LSN3_DHZ3 CA CA C 0 1 N N S 38.631 39.459 -4.356 ? ? ? 2 LYS_LSN3_DHZ3 C C C -1 1 N N N 38.094 38.304 -5.212 ? ? ? 3 LYS_LSN3_DHZ3 O O O 0 1 N N N 36.873 38.235 -5.490 ? ? ? 4 LYS_LSN3_DHZ3 CB CB C 0 1 N N N 39.374 38.919 -3.139 ? ? ? 5 LYS_LSN3_DHZ3 CG CG C 0 1 N N N 38.523 38.111 -2.181 ? ? ? 6 LYS_LSN3_DHZ3 CD CD C 0 1 N N N 39.164 36.749 -1.903 ? ? ? 7 LYS_LSN3_DHZ3 CE CE C 0 1 N N N 38.106 35.761 -1.382 ? ? ? 8 LYS_LSN3_DHZ3 NZ NZ N 0 1 N N N 37.176 36.546 -0.539 ? ? ? 9 LYS_LSN3_DHZ3 HA HA H 0 1 N N N 39.352 40.037 -4.979 ? ? ? 10 LYS_LSN3_DHZ3 HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 ? ? ? 11 LYS_LSN3_DHZ3 HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 ? ? ? 12 LYS_LSN3_DHZ3 HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 ? ? ? 13 LYS_LSN3_DHZ3 HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 ? ? ? 14 LYS_LSN3_DHZ3 HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 ? ? ? 15 LYS_LSN3_DHZ3 HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 ? ? ? 16 LYS_LSN3_DHZ3 HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 ? ? ? 17 LYS_LSN3_DHZ3 HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 ? ? ? 18 LYS_LSN3_DHZ3 HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 ? ? ? 19 LYS_LSN3_DHZ3 HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 ? ? ? 20 LYS_LSN3_DHZ3 H1 H1 H 0 1 N N N 37.661 40.597 -2.994 ? ? ? 21 LYS_LSN3_DHZ3 H2 H2 H 0 1 N N N 37.660 41.227 -4.501 ? ? ? 22 LYS_LSN3_DHZ3 H3 H3 H 0 1 N N N 36.685 39.967 -4.142 ? ? ? 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LYS_LSN3_DHZ3 N CA SING N N 1 LYS_LSN3_DHZ3 CA C SING N N 2 LYS_LSN3_DHZ3 CA CB SING N N 3 LYS_LSN3_DHZ3 CA HA SING N N 4 LYS_LSN3_DHZ3 C O DOUB N N 5 LYS_LSN3_DHZ3 CB CG SING N N 6 LYS_LSN3_DHZ3 CB HB2 SING N N 7 LYS_LSN3_DHZ3 CB HB3 SING N N 8 LYS_LSN3_DHZ3 CG CD SING N N 9 LYS_LSN3_DHZ3 CG HG2 SING N N 10 LYS_LSN3_DHZ3 CG HG3 SING N N 11 LYS_LSN3_DHZ3 CD CE SING N N 12 LYS_LSN3_DHZ3 CD HD2 SING N N 13 LYS_LSN3_DHZ3 CD HD3 SING N N 14 LYS_LSN3_DHZ3 CE NZ SING N N 15 LYS_LSN3_DHZ3 CE HE2 SING N N 16 LYS_LSN3_DHZ3 CE HE3 SING N N 17 LYS_LSN3_DHZ3 NZ HZ1 SING N N 18 LYS_LSN3_DHZ3 NZ HZ2 SING N N 19 LYS_LSN3_DHZ3 H1 N SING N N 20 LYS_LSN3_DHZ3 H2 N SING N N 21 LYS_LSN3_DHZ3 H3 N SING N N 22 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LYS_LSN3_DHZ3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C(CCN)C[C@@H]([C-]=O)[NH3+] LYS_LSN3_DHZ3 SMILES OpenEye/OEToolkits 1.4.2 C(CCN)CC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id LYS_LSN3_DHZ3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-6-amino-1-oxo-hexan-2-yl]azanium # data_MET # _chem_comp.id MET _chem_comp.name METHIONINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 149.211 _chem_comp.one_letter_code M _chem_comp.three_letter_code MET _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal MET N N N 0 1 N N N 16.161 15.756 51.903 -1.816 0.142 -1.166 1 MET CA CA C 0 1 N N S 15.084 16.739 51.596 -0.392 0.499 -1.214 2 MET C C C 0 1 N N N 13.846 15.930 51.367 0.206 0.002 -2.504 3 MET O O O 0 1 N N N 12.795 16.510 51.424 -0.236 -0.989 -3.033 4 MET CB CB C 0 1 N N N 15.401 17.530 50.317 0.334 -0.145 -0.032 5 MET CG CG C 0 1 N N N 16.183 18.846 50.502 -0.273 0.359 1.277 6 MET SD SD S 0 1 N N N 17.852 18.653 51.063 0.589 -0.405 2.678 7 MET CE CE C 0 1 N N N 18.614 17.814 49.556 -0.314 0.353 4.056 8 MET OXT OXT O 0 1 N Y N 13.865 14.721 51.154 1.232 0.661 -3.066 9 MET H H H 0 1 N N N 17.004 16.307 52.059 -1.865 -0.864 -1.220 10 MET HN2 HN2 H 0 1 N Y N 16.270 15.035 51.189 -2.149 0.399 -0.248 11 MET HA HA H 0 1 N N N 14.975 17.472 52.429 -0.287 1.582 -1.158 12 MET HB2 1HB H 0 1 N N N 15.935 16.873 49.591 1.391 0.119 -0.068 13 MET HB3 2HB H 0 1 N N N 14.459 17.728 49.754 0.229 -1.229 -0.088 14 MET HG2 1HG H 0 1 N N N 16.160 19.442 49.560 -1.330 0.094 1.313 15 MET HG3 2HG H 0 1 N N N 15.625 19.532 51.181 -0.168 1.442 1.333 16 MET HE1 1HE H 0 1 N N N 19.664 17.692 49.909 0.090 -0.010 5.000 17 MET HE2 2HE H 0 1 N N N 18.107 16.882 49.211 -0.207 1.436 4.008 18 MET HE3 3HE H 0 1 N N N 18.487 18.349 48.586 -1.369 0.088 3.988 19 MET HXT HXT H 0 1 N Y N 13.079 14.207 51.008 1.616 0.342 -3.894 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MET N CA SING N N 1 MET N H SING N N 2 MET N HN2 SING N N 3 MET CA C SING N N 4 MET CA CB SING N N 5 MET CA HA SING N N 6 MET C O DOUB N N 7 MET C OXT SING N N 8 MET CB CG SING N N 9 MET CB HB2 SING N N 10 MET CB HB3 SING N N 11 MET CG SD SING N N 12 MET CG HG2 SING N N 13 MET CG HG3 SING N N 14 MET SD CE SING N N 15 MET CE HE1 SING N N 16 MET CE HE2 SING N N 17 MET CE HE3 SING N N 18 MET OXT HXT SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MET SMILES CACTVS 2.87 CSCC[C@H](N)C(O)=O MET SMILES_CANONICAL CACTVS 2.87 CSCCC(N)C(O)=O MET INCHI InChi 1 InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 MET SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CSCC[C@@H](C(=O)O)N MET SMILES OpenEye/OEToolkits 1.4.2 CSCCC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id MET _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-4-methylsulfanyl-butanoic acid" # data_MET_LEO2 # _chem_comp.id MET_LEO2 _chem_comp.name "L-METHIONINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O2 S" _chem_comp.mon_nstd_parent_comp_id MET _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 147.195 _chem_comp.one_letter_code M _chem_comp.three_letter_code MET _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal MET_LEO2 N N N -1 1 N N N 16.161 15.756 51.903 ? ? ? 1 MET_LEO2 CA CA C 0 1 N N S 15.084 16.739 51.596 ? ? ? 2 MET_LEO2 C C C 0 1 N N N 13.846 15.930 51.367 ? ? ? 3 MET_LEO2 O O O 0 1 N N N 12.795 16.510 51.424 ? ? ? 4 MET_LEO2 CB CB C 0 1 N N N 15.401 17.530 50.317 ? ? ? 5 MET_LEO2 CG CG C 0 1 N N N 16.183 18.846 50.502 ? ? ? 6 MET_LEO2 SD SD S 0 1 N N N 17.852 18.653 51.063 ? ? ? 7 MET_LEO2 CE CE C 0 1 N N N 18.614 17.814 49.556 ? ? ? 8 MET_LEO2 OXT OXT O -1 1 N Y N 13.865 14.721 51.154 ? ? ? 9 MET_LEO2 H H H 0 1 N N N 17.004 16.307 52.059 ? ? ? 10 MET_LEO2 HA HA H 0 1 N N N 14.975 17.472 52.429 ? ? ? 11 MET_LEO2 HB2 1HB H 0 1 N N N 15.935 16.873 49.591 ? ? ? 12 MET_LEO2 HB3 2HB H 0 1 N N N 14.459 17.728 49.754 ? ? ? 13 MET_LEO2 HG2 1HG H 0 1 N N N 16.160 19.442 49.560 ? ? ? 14 MET_LEO2 HG3 2HG H 0 1 N N N 15.625 19.532 51.181 ? ? ? 15 MET_LEO2 HE1 1HE H 0 1 N N N 19.664 17.692 49.909 ? ? ? 16 MET_LEO2 HE2 2HE H 0 1 N N N 18.107 16.882 49.211 ? ? ? 17 MET_LEO2 HE3 3HE H 0 1 N N N 18.487 18.349 48.586 ? ? ? 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MET_LEO2 N CA SING N N 1 MET_LEO2 N H SING N N 2 MET_LEO2 CA C SING N N 3 MET_LEO2 CA CB SING N N 4 MET_LEO2 CA HA SING N N 5 MET_LEO2 C O DOUB N N 6 MET_LEO2 C OXT SING N N 7 MET_LEO2 CB CG SING N N 8 MET_LEO2 CB HB2 SING N N 9 MET_LEO2 CB HB3 SING N N 10 MET_LEO2 CG SD SING N N 11 MET_LEO2 CG HG2 SING N N 12 MET_LEO2 CG HG3 SING N N 13 MET_LEO2 SD CE SING N N 14 MET_LEO2 CE HE1 SING N N 15 MET_LEO2 CE HE2 SING N N 16 MET_LEO2 CE HE3 SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MET_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CSCC[C@@H](C(=O)[O-])[NH-] MET_LEO2 SMILES OpenEye/OEToolkits 1.4.2 CSCCC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id MET_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-4-methylsulfanyl-butanoate # data_MET_LEO2H # _chem_comp.id MET_LEO2H _chem_comp.name "L-METHIONINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N O2 S" _chem_comp.mon_nstd_parent_comp_id MET _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 148.203 _chem_comp.one_letter_code M _chem_comp.three_letter_code MET _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal MET_LEO2H N N N -1 1 N N N 16.161 15.756 51.903 ? ? ? 1 MET_LEO2H CA CA C 0 1 N N S 15.084 16.739 51.596 ? ? ? 2 MET_LEO2H C C C 0 1 N N N 13.846 15.930 51.367 ? ? ? 3 MET_LEO2H O O O 0 1 N N N 12.795 16.510 51.424 ? ? ? 4 MET_LEO2H CB CB C 0 1 N N N 15.401 17.530 50.317 ? ? ? 5 MET_LEO2H CG CG C 0 1 N N N 16.183 18.846 50.502 ? ? ? 6 MET_LEO2H SD SD S 0 1 N N N 17.852 18.653 51.063 ? ? ? 7 MET_LEO2H CE CE C 0 1 N N N 18.614 17.814 49.556 ? ? ? 8 MET_LEO2H OXT OXT O 0 1 N Y N 13.865 14.721 51.154 ? ? ? 9 MET_LEO2H H H H 0 1 N N N 17.004 16.307 52.059 ? ? ? 10 MET_LEO2H HA HA H 0 1 N N N 14.975 17.472 52.429 ? ? ? 11 MET_LEO2H HB2 1HB H 0 1 N N N 15.935 16.873 49.591 ? ? ? 12 MET_LEO2H HB3 2HB H 0 1 N N N 14.459 17.728 49.754 ? ? ? 13 MET_LEO2H HG2 1HG H 0 1 N N N 16.160 19.442 49.560 ? ? ? 14 MET_LEO2H HG3 2HG H 0 1 N N N 15.625 19.532 51.181 ? ? ? 15 MET_LEO2H HE1 1HE H 0 1 N N N 19.664 17.692 49.909 ? ? ? 16 MET_LEO2H HE2 2HE H 0 1 N N N 18.107 16.882 49.211 ? ? ? 17 MET_LEO2H HE3 3HE H 0 1 N N N 18.487 18.349 48.586 ? ? ? 18 MET_LEO2H HXT HXT H 0 1 N Y N 13.079 14.207 51.008 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MET_LEO2H N CA SING N N 1 MET_LEO2H N H SING N N 2 MET_LEO2H CA C SING N N 3 MET_LEO2H CA CB SING N N 4 MET_LEO2H CA HA SING N N 5 MET_LEO2H C O DOUB N N 6 MET_LEO2H C OXT SING N N 7 MET_LEO2H CB CG SING N N 8 MET_LEO2H CB HB2 SING N N 9 MET_LEO2H CB HB3 SING N N 10 MET_LEO2H CG SD SING N N 11 MET_LEO2H CG HG2 SING N N 12 MET_LEO2H CG HG3 SING N N 13 MET_LEO2H SD CE SING N N 14 MET_LEO2H CE HE1 SING N N 15 MET_LEO2H CE HE2 SING N N 16 MET_LEO2H CE HE3 SING N N 17 MET_LEO2H OXT HXT SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MET_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CSCC[C@@H](C(=O)O)[NH-] MET_LEO2H SMILES OpenEye/OEToolkits 1.4.2 CSCCC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id MET_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxy-3-methylsulfanyl-propyl]azanide # data_MET_LFOH # _chem_comp.id MET_LFOH _chem_comp.name "L-METHIONINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2 S" _chem_comp.mon_nstd_parent_comp_id MET _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 149.211 _chem_comp.one_letter_code M _chem_comp.three_letter_code MET _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal MET_LFOH N N N 0 1 N N N 16.161 15.756 51.903 ? ? ? 1 MET_LFOH CA CA C 0 1 N N S 15.084 16.739 51.596 ? ? ? 2 MET_LFOH C C C 0 1 N N N 13.846 15.930 51.367 ? ? ? 3 MET_LFOH O O O 0 1 N N N 12.795 16.510 51.424 ? ? ? 4 MET_LFOH CB CB C 0 1 N N N 15.401 17.530 50.317 ? ? ? 5 MET_LFOH CG CG C 0 1 N N N 16.183 18.846 50.502 ? ? ? 6 MET_LFOH SD SD S 0 1 N N N 17.852 18.653 51.063 ? ? ? 7 MET_LFOH CE CE C 0 1 N N N 18.614 17.814 49.556 ? ? ? 8 MET_LFOH OXT OXT O 0 1 N Y N 13.865 14.721 51.154 ? ? ? 9 MET_LFOH HA HA H 0 1 N N N 14.975 17.472 52.429 ? ? ? 10 MET_LFOH HB2 1HB H 0 1 N N N 15.935 16.873 49.591 ? ? ? 11 MET_LFOH HB3 2HB H 0 1 N N N 14.459 17.728 49.754 ? ? ? 12 MET_LFOH HG2 1HG H 0 1 N N N 16.160 19.442 49.560 ? ? ? 13 MET_LFOH HG3 2HG H 0 1 N N N 15.625 19.532 51.181 ? ? ? 14 MET_LFOH HE1 1HE H 0 1 N N N 19.664 17.692 49.909 ? ? ? 15 MET_LFOH HE2 2HE H 0 1 N N N 18.107 16.882 49.211 ? ? ? 16 MET_LFOH HE3 3HE H 0 1 N N N 18.487 18.349 48.586 ? ? ? 17 MET_LFOH HXT HXT H 0 1 N Y N 13.079 14.207 51.008 ? ? ? 18 MET_LFOH H1 H1 H 0 1 N N N 16.661 15.536 51.065 ? ? ? 19 MET_LFOH H2 H2 H 0 1 N N N 16.791 16.150 52.573 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MET_LFOH N CA SING N N 1 MET_LFOH CA C SING N N 2 MET_LFOH CA CB SING N N 3 MET_LFOH CA HA SING N N 4 MET_LFOH C O DOUB N N 5 MET_LFOH C OXT SING N N 6 MET_LFOH CB CG SING N N 7 MET_LFOH CB HB2 SING N N 8 MET_LFOH CB HB3 SING N N 9 MET_LFOH CG SD SING N N 10 MET_LFOH CG HG2 SING N N 11 MET_LFOH CG HG3 SING N N 12 MET_LFOH SD CE SING N N 13 MET_LFOH CE HE1 SING N N 14 MET_LFOH CE HE2 SING N N 15 MET_LFOH CE HE3 SING N N 16 MET_LFOH OXT HXT SING N N 17 MET_LFOH H1 N SING N N 18 MET_LFOH H2 N SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MET_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CSCC[C@@H](C(=O)O)N MET_LFOH SMILES OpenEye/OEToolkits 1.4.2 CSCCC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id MET_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-4-methylsulfanyl-butanoic acid" # data_MET_LFZW # _chem_comp.id MET_LFZW _chem_comp.name "L-METHIONINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2 S" _chem_comp.mon_nstd_parent_comp_id MET _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 149.211 _chem_comp.one_letter_code M _chem_comp.three_letter_code MET _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal MET_LFZW N N N 1 1 N N N 16.161 15.756 51.903 ? ? ? 1 MET_LFZW CA CA C 0 1 N N S 15.084 16.739 51.596 ? ? ? 2 MET_LFZW C C C 0 1 N N N 13.846 15.930 51.367 ? ? ? 3 MET_LFZW O O O 0 1 N N N 12.795 16.510 51.424 ? ? ? 4 MET_LFZW CB CB C 0 1 N N N 15.401 17.530 50.317 ? ? ? 5 MET_LFZW CG CG C 0 1 N N N 16.183 18.846 50.502 ? ? ? 6 MET_LFZW SD SD S 0 1 N N N 17.852 18.653 51.063 ? ? ? 7 MET_LFZW CE CE C 0 1 N N N 18.614 17.814 49.556 ? ? ? 8 MET_LFZW OXT OXT O -1 1 N Y N 13.865 14.721 51.154 ? ? ? 9 MET_LFZW HA HA H 0 1 N N N 14.975 17.472 52.429 ? ? ? 10 MET_LFZW HB2 1HB H 0 1 N N N 15.935 16.873 49.591 ? ? ? 11 MET_LFZW HB3 2HB H 0 1 N N N 14.459 17.728 49.754 ? ? ? 12 MET_LFZW HG2 1HG H 0 1 N N N 16.160 19.442 49.560 ? ? ? 13 MET_LFZW HG3 2HG H 0 1 N N N 15.625 19.532 51.181 ? ? ? 14 MET_LFZW HE1 1HE H 0 1 N N N 19.664 17.692 49.909 ? ? ? 15 MET_LFZW HE2 2HE H 0 1 N N N 18.107 16.882 49.211 ? ? ? 16 MET_LFZW HE3 3HE H 0 1 N N N 18.487 18.349 48.586 ? ? ? 17 MET_LFZW H1 H1 H 0 1 N N N 16.661 15.536 51.065 ? ? ? 18 MET_LFZW H2 H2 H 0 1 N N N 16.791 16.150 52.573 ? ? ? 19 MET_LFZW H3 H3 H 0 1 N N N 15.754 14.923 52.277 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MET_LFZW N CA SING N N 1 MET_LFZW CA C SING N N 2 MET_LFZW CA CB SING N N 3 MET_LFZW CA HA SING N N 4 MET_LFZW C O DOUB N N 5 MET_LFZW C OXT SING N N 6 MET_LFZW CB CG SING N N 7 MET_LFZW CB HB2 SING N N 8 MET_LFZW CB HB3 SING N N 9 MET_LFZW CG SD SING N N 10 MET_LFZW CG HG2 SING N N 11 MET_LFZW CG HG3 SING N N 12 MET_LFZW SD CE SING N N 13 MET_LFZW CE HE1 SING N N 14 MET_LFZW CE HE2 SING N N 15 MET_LFZW CE HE3 SING N N 16 MET_LFZW H1 N SING N N 17 MET_LFZW H2 N SING N N 18 MET_LFZW H3 N SING N N 19 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MET_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CSCC[C@@H](C(=O)[O-])[NH3+] MET_LFZW SMILES OpenEye/OEToolkits 1.4.2 CSCCC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id MET_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-4-methylsulfanyl-butanoate # data_MET_LL # _chem_comp.id MET_LL _chem_comp.name "L-METHIONINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O S" _chem_comp.mon_nstd_parent_comp_id MET _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 131.196 _chem_comp.one_letter_code M _chem_comp.three_letter_code MET _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal MET_LL N N N -1 1 N N N 16.161 15.756 51.903 ? ? ? 1 MET_LL CA CA C 0 1 N N S 15.084 16.739 51.596 ? ? ? 2 MET_LL C C C -1 1 N N N 13.846 15.930 51.367 ? ? ? 3 MET_LL O O O 0 1 N N N 12.795 16.510 51.424 ? ? ? 4 MET_LL CB CB C 0 1 N N N 15.401 17.530 50.317 ? ? ? 5 MET_LL CG CG C 0 1 N N N 16.183 18.846 50.502 ? ? ? 6 MET_LL SD SD S 0 1 N N N 17.852 18.653 51.063 ? ? ? 7 MET_LL CE CE C 0 1 N N N 18.614 17.814 49.556 ? ? ? 8 MET_LL H H H 0 1 N N N 17.004 16.307 52.059 ? ? ? 9 MET_LL HA HA H 0 1 N N N 14.975 17.472 52.429 ? ? ? 10 MET_LL HB2 1HB H 0 1 N N N 15.935 16.873 49.591 ? ? ? 11 MET_LL HB3 2HB H 0 1 N N N 14.459 17.728 49.754 ? ? ? 12 MET_LL HG2 1HG H 0 1 N N N 16.160 19.442 49.560 ? ? ? 13 MET_LL HG3 2HG H 0 1 N N N 15.625 19.532 51.181 ? ? ? 14 MET_LL HE1 1HE H 0 1 N N N 19.664 17.692 49.909 ? ? ? 15 MET_LL HE2 2HE H 0 1 N N N 18.107 16.882 49.211 ? ? ? 16 MET_LL HE3 3HE H 0 1 N N N 18.487 18.349 48.586 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MET_LL N CA SING N N 1 MET_LL N H SING N N 2 MET_LL CA C SING N N 3 MET_LL CA CB SING N N 4 MET_LL CA HA SING N N 5 MET_LL C O DOUB N N 6 MET_LL CB CG SING N N 7 MET_LL CB HB2 SING N N 8 MET_LL CB HB3 SING N N 9 MET_LL CG SD SING N N 10 MET_LL CG HG2 SING N N 11 MET_LL CG HG3 SING N N 12 MET_LL SD CE SING N N 13 MET_LL CE HE1 SING N N 14 MET_LL CE HE2 SING N N 15 MET_LL CE HE3 SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MET_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CSCC[C@@H]([C-]=O)[NH-] MET_LL SMILES OpenEye/OEToolkits 1.4.2 CSCCC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id MET_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-4-methylsulfanyl-1-oxo-butan-2-yl]azanide # data_MET_LSN3 # _chem_comp.id MET_LSN3 _chem_comp.name "L-METHIONINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O S" _chem_comp.mon_nstd_parent_comp_id MET _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 133.212 _chem_comp.one_letter_code M _chem_comp.three_letter_code MET _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal MET_LSN3 N N N 1 1 N N N 16.161 15.756 51.903 ? ? ? 1 MET_LSN3 CA CA C 0 1 N N S 15.084 16.739 51.596 ? ? ? 2 MET_LSN3 C C C -1 1 N N N 13.846 15.930 51.367 ? ? ? 3 MET_LSN3 O O O 0 1 N N N 12.795 16.510 51.424 ? ? ? 4 MET_LSN3 CB CB C 0 1 N N N 15.401 17.530 50.317 ? ? ? 5 MET_LSN3 CG CG C 0 1 N N N 16.183 18.846 50.502 ? ? ? 6 MET_LSN3 SD SD S 0 1 N N N 17.852 18.653 51.063 ? ? ? 7 MET_LSN3 CE CE C 0 1 N N N 18.614 17.814 49.556 ? ? ? 8 MET_LSN3 HA HA H 0 1 N N N 14.975 17.472 52.429 ? ? ? 9 MET_LSN3 HB2 1HB H 0 1 N N N 15.935 16.873 49.591 ? ? ? 10 MET_LSN3 HB3 2HB H 0 1 N N N 14.459 17.728 49.754 ? ? ? 11 MET_LSN3 HG2 1HG H 0 1 N N N 16.160 19.442 49.560 ? ? ? 12 MET_LSN3 HG3 2HG H 0 1 N N N 15.625 19.532 51.181 ? ? ? 13 MET_LSN3 HE1 1HE H 0 1 N N N 19.664 17.692 49.909 ? ? ? 14 MET_LSN3 HE2 2HE H 0 1 N N N 18.107 16.882 49.211 ? ? ? 15 MET_LSN3 HE3 3HE H 0 1 N N N 18.487 18.349 48.586 ? ? ? 16 MET_LSN3 H1 H1 H 0 1 N N N 16.661 15.536 51.065 ? ? ? 17 MET_LSN3 H2 H2 H 0 1 N N N 16.791 16.150 52.573 ? ? ? 18 MET_LSN3 H3 H3 H 0 1 N N N 15.754 14.923 52.277 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MET_LSN3 N CA SING N N 1 MET_LSN3 CA C SING N N 2 MET_LSN3 CA CB SING N N 3 MET_LSN3 CA HA SING N N 4 MET_LSN3 C O DOUB N N 5 MET_LSN3 CB CG SING N N 6 MET_LSN3 CB HB2 SING N N 7 MET_LSN3 CB HB3 SING N N 8 MET_LSN3 CG SD SING N N 9 MET_LSN3 CG HG2 SING N N 10 MET_LSN3 CG HG3 SING N N 11 MET_LSN3 SD CE SING N N 12 MET_LSN3 CE HE1 SING N N 13 MET_LSN3 CE HE2 SING N N 14 MET_LSN3 CE HE3 SING N N 15 MET_LSN3 H1 N SING N N 16 MET_LSN3 H2 N SING N N 17 MET_LSN3 H3 N SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MET_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CSCC[C@@H]([C-]=O)[NH3+] MET_LSN3 SMILES OpenEye/OEToolkits 1.4.2 CSCCC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id MET_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-4-methylsulfanyl-1-oxo-butan-2-yl]azanium # data_PHE # _chem_comp.id PHE _chem_comp.name PHENYLALANINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 165.189 _chem_comp.one_letter_code F _chem_comp.three_letter_code PHE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PHE N N N 0 1 N N N 3.260 22.302 6.000 1.317 0.962 1.014 1 PHE CA CA C 0 1 N N S 4.252 21.272 5.710 -0.020 0.426 1.300 2 PHE C C C 0 1 N N N 5.559 21.899 5.229 -0.109 0.047 2.756 3 PHE O O O 0 1 N N N 5.836 21.838 4.012 0.879 -0.317 3.346 4 PHE CB CB C 0 1 N N N 3.708 20.298 4.656 -0.270 -0.809 0.434 5 PHE CG CG C 0 1 Y N N 4.596 19.106 4.406 -0.181 -0.430 -1.020 6 PHE CD1 CD1 C 0 1 Y N N 5.077 18.339 5.467 1.031 -0.498 -1.680 7 PHE CD2 CD2 C 0 1 Y N N 4.927 18.732 3.109 -1.314 -0.018 -1.698 8 PHE CE1 CE1 C 0 1 Y N N 5.874 17.219 5.237 1.112 -0.150 -3.015 9 PHE CE2 CE2 C 0 1 Y N N 5.718 17.618 2.867 -1.231 0.333 -3.032 10 PHE CZ CZ C 0 1 Y N N 6.193 16.860 3.932 -0.018 0.265 -3.691 11 PHE OXT OXT O 0 1 N Y N 6.283 22.460 6.079 -1.286 0.113 3.396 12 PHE H H H 0 1 N N N 2.387 21.883 6.321 1.975 0.230 1.235 13 PHE HN2 HN2 H 0 1 N Y N 3.111 22.918 5.201 1.365 1.104 0.017 14 PHE HA HA H 0 1 N N N 4.460 20.708 6.649 -0.770 1.184 1.076 15 PHE HB2 1HB H 0 1 N N N 2.676 19.968 4.922 0.480 -1.568 0.659 16 PHE HB3 2HB H 0 1 N N N 3.493 20.833 3.701 -1.262 -1.207 0.646 17 PHE HD1 HD1 H 0 1 N N N 4.823 18.622 6.502 1.915 -0.824 -1.152 18 PHE HD2 HD2 H 0 1 N N N 4.556 19.328 2.258 -2.262 0.034 -1.183 19 PHE HE1 HE1 H 0 1 N N N 6.250 16.619 6.083 2.060 -0.203 -3.530 20 PHE HE2 HE2 H 0 1 N N N 5.968 17.335 1.830 -2.116 0.659 -3.560 21 PHE HZ HZ H 0 1 N N N 6.822 15.974 3.741 0.045 0.538 -4.734 22 PHE HXT HXT H 0 1 N Y N 7.096 22.850 5.779 -1.343 -0.130 4.330 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PHE N CA SING N N 1 PHE N H SING N N 2 PHE N HN2 SING N N 3 PHE CA C SING N N 4 PHE CA CB SING N N 5 PHE CA HA SING N N 6 PHE C O DOUB N N 7 PHE C OXT SING N N 8 PHE CB CG SING N N 9 PHE CB HB2 SING N N 10 PHE CB HB3 SING N N 11 PHE CG CD1 DOUB Y N 12 PHE CG CD2 SING Y N 13 PHE CD1 CE1 SING Y N 14 PHE CD1 HD1 SING N N 15 PHE CD2 CE2 DOUB Y N 16 PHE CD2 HD2 SING N N 17 PHE CE1 CZ DOUB Y N 18 PHE CE1 HE1 SING N N 19 PHE CE2 CZ SING Y N 20 PHE CE2 HE2 SING N N 21 PHE CZ HZ SING N N 22 PHE OXT HXT SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PHE SMILES CACTVS 2.87 N[C@@H](Cc1ccccc1)C(O)=O PHE SMILES_CANONICAL CACTVS 2.87 NC(Cc1ccccc1)C(O)=O PHE INCHI InChi 1 InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 PHE SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc(cc1)C[C@@H](C(=O)O)N PHE SMILES OpenEye/OEToolkits 1.4.2 c1ccc(cc1)CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id PHE _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-phenyl-propanoic acid" # data_PHE_LEO2 # _chem_comp.id PHE_LEO2 _chem_comp.name "L-PHENYLALANINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H9 N O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 163.173 _chem_comp.one_letter_code F _chem_comp.three_letter_code PHE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PHE_LEO2 N N N -1 1 N N N 3.260 22.302 6.000 ? ? ? 1 PHE_LEO2 CA CA C 0 1 N N S 4.252 21.272 5.710 ? ? ? 2 PHE_LEO2 C C C 0 1 N N N 5.559 21.899 5.229 ? ? ? 3 PHE_LEO2 O O O 0 1 N N N 5.836 21.838 4.012 ? ? ? 4 PHE_LEO2 CB CB C 0 1 N N N 3.708 20.298 4.656 ? ? ? 5 PHE_LEO2 CG CG C 0 1 Y N N 4.596 19.106 4.406 ? ? ? 6 PHE_LEO2 CD1 CD1 C 0 1 Y N N 5.077 18.339 5.467 ? ? ? 7 PHE_LEO2 CD2 CD2 C 0 1 Y N N 4.927 18.732 3.109 ? ? ? 8 PHE_LEO2 CE1 CE1 C 0 1 Y N N 5.874 17.219 5.237 ? ? ? 9 PHE_LEO2 CE2 CE2 C 0 1 Y N N 5.718 17.618 2.867 ? ? ? 10 PHE_LEO2 CZ CZ C 0 1 Y N N 6.193 16.860 3.932 ? ? ? 11 PHE_LEO2 OXT OXT O -1 1 N Y N 6.283 22.460 6.079 ? ? ? 12 PHE_LEO2 H H H 0 1 N N N 2.387 21.883 6.321 ? ? ? 13 PHE_LEO2 HA HA H 0 1 N N N 4.460 20.708 6.649 ? ? ? 14 PHE_LEO2 HB2 1HB H 0 1 N N N 2.676 19.968 4.922 ? ? ? 15 PHE_LEO2 HB3 2HB H 0 1 N N N 3.493 20.833 3.701 ? ? ? 16 PHE_LEO2 HD1 HD1 H 0 1 N N N 4.823 18.622 6.502 ? ? ? 17 PHE_LEO2 HD2 HD2 H 0 1 N N N 4.556 19.328 2.258 ? ? ? 18 PHE_LEO2 HE1 HE1 H 0 1 N N N 6.250 16.619 6.083 ? ? ? 19 PHE_LEO2 HE2 HE2 H 0 1 N N N 5.968 17.335 1.830 ? ? ? 20 PHE_LEO2 HZ HZ H 0 1 N N N 6.822 15.974 3.741 ? ? ? 21 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PHE_LEO2 N CA SING N N 1 PHE_LEO2 N H SING N N 2 PHE_LEO2 CA C SING N N 3 PHE_LEO2 CA CB SING N N 4 PHE_LEO2 CA HA SING N N 5 PHE_LEO2 C O DOUB N N 6 PHE_LEO2 C OXT SING N N 7 PHE_LEO2 CB CG SING N N 8 PHE_LEO2 CB HB2 SING N N 9 PHE_LEO2 CB HB3 SING N N 10 PHE_LEO2 CG CD1 DOUB Y N 11 PHE_LEO2 CG CD2 SING Y N 12 PHE_LEO2 CD1 CE1 SING Y N 13 PHE_LEO2 CD1 HD1 SING N N 14 PHE_LEO2 CD2 CE2 DOUB Y N 15 PHE_LEO2 CD2 HD2 SING N N 16 PHE_LEO2 CE1 CZ DOUB Y N 17 PHE_LEO2 CE1 HE1 SING N N 18 PHE_LEO2 CE2 CZ SING Y N 19 PHE_LEO2 CE2 HE2 SING N N 20 PHE_LEO2 CZ HZ SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PHE_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc(cc1)C[C@@H](C(=O)[O-])[NH-] PHE_LEO2 SMILES OpenEye/OEToolkits 1.4.2 c1ccc(cc1)CC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id PHE_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-phenyl-propanoate # data_PHE_LEO2H # _chem_comp.id PHE_LEO2H _chem_comp.name "L-PHENYLALANINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 N O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 164.181 _chem_comp.one_letter_code F _chem_comp.three_letter_code PHE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PHE_LEO2H N N N -1 1 N N N 3.260 22.302 6.000 ? ? ? 1 PHE_LEO2H CA CA C 0 1 N N S 4.252 21.272 5.710 ? ? ? 2 PHE_LEO2H C C C 0 1 N N N 5.559 21.899 5.229 ? ? ? 3 PHE_LEO2H O O O 0 1 N N N 5.836 21.838 4.012 ? ? ? 4 PHE_LEO2H CB CB C 0 1 N N N 3.708 20.298 4.656 ? ? ? 5 PHE_LEO2H CG CG C 0 1 Y N N 4.596 19.106 4.406 ? ? ? 6 PHE_LEO2H CD1 CD1 C 0 1 Y N N 5.077 18.339 5.467 ? ? ? 7 PHE_LEO2H CD2 CD2 C 0 1 Y N N 4.927 18.732 3.109 ? ? ? 8 PHE_LEO2H CE1 CE1 C 0 1 Y N N 5.874 17.219 5.237 ? ? ? 9 PHE_LEO2H CE2 CE2 C 0 1 Y N N 5.718 17.618 2.867 ? ? ? 10 PHE_LEO2H CZ CZ C 0 1 Y N N 6.193 16.860 3.932 ? ? ? 11 PHE_LEO2H OXT OXT O 0 1 N Y N 6.283 22.460 6.079 ? ? ? 12 PHE_LEO2H H H H 0 1 N N N 2.387 21.883 6.321 ? ? ? 13 PHE_LEO2H HA HA H 0 1 N N N 4.460 20.708 6.649 ? ? ? 14 PHE_LEO2H HB2 1HB H 0 1 N N N 2.676 19.968 4.922 ? ? ? 15 PHE_LEO2H HB3 2HB H 0 1 N N N 3.493 20.833 3.701 ? ? ? 16 PHE_LEO2H HD1 HD1 H 0 1 N N N 4.823 18.622 6.502 ? ? ? 17 PHE_LEO2H HD2 HD2 H 0 1 N N N 4.556 19.328 2.258 ? ? ? 18 PHE_LEO2H HE1 HE1 H 0 1 N N N 6.250 16.619 6.083 ? ? ? 19 PHE_LEO2H HE2 HE2 H 0 1 N N N 5.968 17.335 1.830 ? ? ? 20 PHE_LEO2H HZ HZ H 0 1 N N N 6.822 15.974 3.741 ? ? ? 21 PHE_LEO2H HXT HXT H 0 1 N Y N 7.096 22.850 5.779 ? ? ? 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PHE_LEO2H N CA SING N N 1 PHE_LEO2H N H SING N N 2 PHE_LEO2H CA C SING N N 3 PHE_LEO2H CA CB SING N N 4 PHE_LEO2H CA HA SING N N 5 PHE_LEO2H C O DOUB N N 6 PHE_LEO2H C OXT SING N N 7 PHE_LEO2H CB CG SING N N 8 PHE_LEO2H CB HB2 SING N N 9 PHE_LEO2H CB HB3 SING N N 10 PHE_LEO2H CG CD1 DOUB Y N 11 PHE_LEO2H CG CD2 SING Y N 12 PHE_LEO2H CD1 CE1 SING Y N 13 PHE_LEO2H CD1 HD1 SING N N 14 PHE_LEO2H CD2 CE2 DOUB Y N 15 PHE_LEO2H CD2 HD2 SING N N 16 PHE_LEO2H CE1 CZ DOUB Y N 17 PHE_LEO2H CE1 HE1 SING N N 18 PHE_LEO2H CE2 CZ SING Y N 19 PHE_LEO2H CE2 HE2 SING N N 20 PHE_LEO2H CZ HZ SING N N 21 PHE_LEO2H OXT HXT SING N N 22 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PHE_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc(cc1)C[C@@H](C(=O)O)[NH-] PHE_LEO2H SMILES OpenEye/OEToolkits 1.4.2 c1ccc(cc1)CC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id PHE_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxy-2-phenyl-ethyl]azanide # data_PHE_LFOH # _chem_comp.id PHE_LFOH _chem_comp.name "L-PHENYLALANINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 165.189 _chem_comp.one_letter_code F _chem_comp.three_letter_code PHE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PHE_LFOH N N N 0 1 N N N 3.260 22.302 6.000 ? ? ? 1 PHE_LFOH CA CA C 0 1 N N S 4.252 21.272 5.710 ? ? ? 2 PHE_LFOH C C C 0 1 N N N 5.559 21.899 5.229 ? ? ? 3 PHE_LFOH O O O 0 1 N N N 5.836 21.838 4.012 ? ? ? 4 PHE_LFOH CB CB C 0 1 N N N 3.708 20.298 4.656 ? ? ? 5 PHE_LFOH CG CG C 0 1 Y N N 4.596 19.106 4.406 ? ? ? 6 PHE_LFOH CD1 CD1 C 0 1 Y N N 5.077 18.339 5.467 ? ? ? 7 PHE_LFOH CD2 CD2 C 0 1 Y N N 4.927 18.732 3.109 ? ? ? 8 PHE_LFOH CE1 CE1 C 0 1 Y N N 5.874 17.219 5.237 ? ? ? 9 PHE_LFOH CE2 CE2 C 0 1 Y N N 5.718 17.618 2.867 ? ? ? 10 PHE_LFOH CZ CZ C 0 1 Y N N 6.193 16.860 3.932 ? ? ? 11 PHE_LFOH OXT OXT O 0 1 N Y N 6.283 22.460 6.079 ? ? ? 12 PHE_LFOH HA HA H 0 1 N N N 4.460 20.708 6.649 ? ? ? 13 PHE_LFOH HB2 1HB H 0 1 N N N 2.676 19.968 4.922 ? ? ? 14 PHE_LFOH HB3 2HB H 0 1 N N N 3.493 20.833 3.701 ? ? ? 15 PHE_LFOH HD1 HD1 H 0 1 N N N 4.823 18.622 6.502 ? ? ? 16 PHE_LFOH HD2 HD2 H 0 1 N N N 4.556 19.328 2.258 ? ? ? 17 PHE_LFOH HE1 HE1 H 0 1 N N N 6.250 16.619 6.083 ? ? ? 18 PHE_LFOH HE2 HE2 H 0 1 N N N 5.968 17.335 1.830 ? ? ? 19 PHE_LFOH HZ HZ H 0 1 N N N 6.822 15.974 3.741 ? ? ? 20 PHE_LFOH HXT HXT H 0 1 N Y N 7.096 22.850 5.779 ? ? ? 21 PHE_LFOH H1 H1 H 0 1 N N N 3.033 22.282 6.974 ? ? ? 22 PHE_LFOH H2 H2 H 0 1 N N N 3.632 23.199 5.763 ? ? ? 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PHE_LFOH N CA SING N N 1 PHE_LFOH CA C SING N N 2 PHE_LFOH CA CB SING N N 3 PHE_LFOH CA HA SING N N 4 PHE_LFOH C O DOUB N N 5 PHE_LFOH C OXT SING N N 6 PHE_LFOH CB CG SING N N 7 PHE_LFOH CB HB2 SING N N 8 PHE_LFOH CB HB3 SING N N 9 PHE_LFOH CG CD1 DOUB Y N 10 PHE_LFOH CG CD2 SING Y N 11 PHE_LFOH CD1 CE1 SING Y N 12 PHE_LFOH CD1 HD1 SING N N 13 PHE_LFOH CD2 CE2 DOUB Y N 14 PHE_LFOH CD2 HD2 SING N N 15 PHE_LFOH CE1 CZ DOUB Y N 16 PHE_LFOH CE1 HE1 SING N N 17 PHE_LFOH CE2 CZ SING Y N 18 PHE_LFOH CE2 HE2 SING N N 19 PHE_LFOH CZ HZ SING N N 20 PHE_LFOH OXT HXT SING N N 21 PHE_LFOH H1 N SING N N 22 PHE_LFOH H2 N SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PHE_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc(cc1)C[C@@H](C(=O)O)N PHE_LFOH SMILES OpenEye/OEToolkits 1.4.2 c1ccc(cc1)CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id PHE_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-phenyl-propanoic acid" # data_PHE_LFZW # _chem_comp.id PHE_LFZW _chem_comp.name "L-PHENYLALANINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O2" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 165.189 _chem_comp.one_letter_code F _chem_comp.three_letter_code PHE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PHE_LFZW N N N 1 1 N N N 3.260 22.302 6.000 ? ? ? 1 PHE_LFZW CA CA C 0 1 N N S 4.252 21.272 5.710 ? ? ? 2 PHE_LFZW C C C 0 1 N N N 5.559 21.899 5.229 ? ? ? 3 PHE_LFZW O O O 0 1 N N N 5.836 21.838 4.012 ? ? ? 4 PHE_LFZW CB CB C 0 1 N N N 3.708 20.298 4.656 ? ? ? 5 PHE_LFZW CG CG C 0 1 Y N N 4.596 19.106 4.406 ? ? ? 6 PHE_LFZW CD1 CD1 C 0 1 Y N N 5.077 18.339 5.467 ? ? ? 7 PHE_LFZW CD2 CD2 C 0 1 Y N N 4.927 18.732 3.109 ? ? ? 8 PHE_LFZW CE1 CE1 C 0 1 Y N N 5.874 17.219 5.237 ? ? ? 9 PHE_LFZW CE2 CE2 C 0 1 Y N N 5.718 17.618 2.867 ? ? ? 10 PHE_LFZW CZ CZ C 0 1 Y N N 6.193 16.860 3.932 ? ? ? 11 PHE_LFZW OXT OXT O -1 1 N Y N 6.283 22.460 6.079 ? ? ? 12 PHE_LFZW HA HA H 0 1 N N N 4.460 20.708 6.649 ? ? ? 13 PHE_LFZW HB2 1HB H 0 1 N N N 2.676 19.968 4.922 ? ? ? 14 PHE_LFZW HB3 2HB H 0 1 N N N 3.493 20.833 3.701 ? ? ? 15 PHE_LFZW HD1 HD1 H 0 1 N N N 4.823 18.622 6.502 ? ? ? 16 PHE_LFZW HD2 HD2 H 0 1 N N N 4.556 19.328 2.258 ? ? ? 17 PHE_LFZW HE1 HE1 H 0 1 N N N 6.250 16.619 6.083 ? ? ? 18 PHE_LFZW HE2 HE2 H 0 1 N N N 5.968 17.335 1.830 ? ? ? 19 PHE_LFZW HZ HZ H 0 1 N N N 6.822 15.974 3.741 ? ? ? 20 PHE_LFZW H1 H1 H 0 1 N N N 3.033 22.282 6.974 ? ? ? 21 PHE_LFZW H2 H2 H 0 1 N N N 3.632 23.199 5.763 ? ? ? 22 PHE_LFZW H3 H3 H 0 1 N N N 2.435 22.130 5.462 ? ? ? 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PHE_LFZW N CA SING N N 1 PHE_LFZW CA C SING N N 2 PHE_LFZW CA CB SING N N 3 PHE_LFZW CA HA SING N N 4 PHE_LFZW C O DOUB N N 5 PHE_LFZW C OXT SING N N 6 PHE_LFZW CB CG SING N N 7 PHE_LFZW CB HB2 SING N N 8 PHE_LFZW CB HB3 SING N N 9 PHE_LFZW CG CD1 DOUB Y N 10 PHE_LFZW CG CD2 SING Y N 11 PHE_LFZW CD1 CE1 SING Y N 12 PHE_LFZW CD1 HD1 SING N N 13 PHE_LFZW CD2 CE2 DOUB Y N 14 PHE_LFZW CD2 HD2 SING N N 15 PHE_LFZW CE1 CZ DOUB Y N 16 PHE_LFZW CE1 HE1 SING N N 17 PHE_LFZW CE2 CZ SING Y N 18 PHE_LFZW CE2 HE2 SING N N 19 PHE_LFZW CZ HZ SING N N 20 PHE_LFZW H1 N SING N N 21 PHE_LFZW H2 N SING N N 22 PHE_LFZW H3 N SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PHE_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc(cc1)C[C@@H](C(=O)[O-])[NH3+] PHE_LFZW SMILES OpenEye/OEToolkits 1.4.2 c1ccc(cc1)CC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id PHE_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-phenyl-propanoate # data_PHE_LL # _chem_comp.id PHE_LL _chem_comp.name "L-PHENYLALANINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H9 N O" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 147.174 _chem_comp.one_letter_code F _chem_comp.three_letter_code PHE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PHE_LL N N N -1 1 N N N 3.260 22.302 6.000 ? ? ? 1 PHE_LL CA CA C 0 1 N N S 4.252 21.272 5.710 ? ? ? 2 PHE_LL C C C -1 1 N N N 5.559 21.899 5.229 ? ? ? 3 PHE_LL O O O 0 1 N N N 5.836 21.838 4.012 ? ? ? 4 PHE_LL CB CB C 0 1 N N N 3.708 20.298 4.656 ? ? ? 5 PHE_LL CG CG C 0 1 Y N N 4.596 19.106 4.406 ? ? ? 6 PHE_LL CD1 CD1 C 0 1 Y N N 5.077 18.339 5.467 ? ? ? 7 PHE_LL CD2 CD2 C 0 1 Y N N 4.927 18.732 3.109 ? ? ? 8 PHE_LL CE1 CE1 C 0 1 Y N N 5.874 17.219 5.237 ? ? ? 9 PHE_LL CE2 CE2 C 0 1 Y N N 5.718 17.618 2.867 ? ? ? 10 PHE_LL CZ CZ C 0 1 Y N N 6.193 16.860 3.932 ? ? ? 11 PHE_LL H H H 0 1 N N N 2.387 21.883 6.321 ? ? ? 12 PHE_LL HA HA H 0 1 N N N 4.460 20.708 6.649 ? ? ? 13 PHE_LL HB2 1HB H 0 1 N N N 2.676 19.968 4.922 ? ? ? 14 PHE_LL HB3 2HB H 0 1 N N N 3.493 20.833 3.701 ? ? ? 15 PHE_LL HD1 HD1 H 0 1 N N N 4.823 18.622 6.502 ? ? ? 16 PHE_LL HD2 HD2 H 0 1 N N N 4.556 19.328 2.258 ? ? ? 17 PHE_LL HE1 HE1 H 0 1 N N N 6.250 16.619 6.083 ? ? ? 18 PHE_LL HE2 HE2 H 0 1 N N N 5.968 17.335 1.830 ? ? ? 19 PHE_LL HZ HZ H 0 1 N N N 6.822 15.974 3.741 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PHE_LL N CA SING N N 1 PHE_LL N H SING N N 2 PHE_LL CA C SING N N 3 PHE_LL CA CB SING N N 4 PHE_LL CA HA SING N N 5 PHE_LL C O DOUB N N 6 PHE_LL CB CG SING N N 7 PHE_LL CB HB2 SING N N 8 PHE_LL CB HB3 SING N N 9 PHE_LL CG CD1 DOUB Y N 10 PHE_LL CG CD2 SING Y N 11 PHE_LL CD1 CE1 SING Y N 12 PHE_LL CD1 HD1 SING N N 13 PHE_LL CD2 CE2 DOUB Y N 14 PHE_LL CD2 HD2 SING N N 15 PHE_LL CE1 CZ DOUB Y N 16 PHE_LL CE1 HE1 SING N N 17 PHE_LL CE2 CZ SING Y N 18 PHE_LL CE2 HE2 SING N N 19 PHE_LL CZ HZ SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PHE_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc(cc1)C[C@@H]([C-]=O)[NH-] PHE_LL SMILES OpenEye/OEToolkits 1.4.2 c1ccc(cc1)CC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id PHE_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-oxo-3-phenyl-propan-2-yl]azanide # data_PHE_LSN3 # _chem_comp.id PHE_LSN3 _chem_comp.name "L-PHENYLALANINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O" _chem_comp.mon_nstd_parent_comp_id PHE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 149.190 _chem_comp.one_letter_code F _chem_comp.three_letter_code PHE _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PHE_LSN3 N N N 1 1 N N N 3.260 22.302 6.000 ? ? ? 1 PHE_LSN3 CA CA C 0 1 N N S 4.252 21.272 5.710 ? ? ? 2 PHE_LSN3 C C C -1 1 N N N 5.559 21.899 5.229 ? ? ? 3 PHE_LSN3 O O O 0 1 N N N 5.836 21.838 4.012 ? ? ? 4 PHE_LSN3 CB CB C 0 1 N N N 3.708 20.298 4.656 ? ? ? 5 PHE_LSN3 CG CG C 0 1 Y N N 4.596 19.106 4.406 ? ? ? 6 PHE_LSN3 CD1 CD1 C 0 1 Y N N 5.077 18.339 5.467 ? ? ? 7 PHE_LSN3 CD2 CD2 C 0 1 Y N N 4.927 18.732 3.109 ? ? ? 8 PHE_LSN3 CE1 CE1 C 0 1 Y N N 5.874 17.219 5.237 ? ? ? 9 PHE_LSN3 CE2 CE2 C 0 1 Y N N 5.718 17.618 2.867 ? ? ? 10 PHE_LSN3 CZ CZ C 0 1 Y N N 6.193 16.860 3.932 ? ? ? 11 PHE_LSN3 HA HA H 0 1 N N N 4.460 20.708 6.649 ? ? ? 12 PHE_LSN3 HB2 1HB H 0 1 N N N 2.676 19.968 4.922 ? ? ? 13 PHE_LSN3 HB3 2HB H 0 1 N N N 3.493 20.833 3.701 ? ? ? 14 PHE_LSN3 HD1 HD1 H 0 1 N N N 4.823 18.622 6.502 ? ? ? 15 PHE_LSN3 HD2 HD2 H 0 1 N N N 4.556 19.328 2.258 ? ? ? 16 PHE_LSN3 HE1 HE1 H 0 1 N N N 6.250 16.619 6.083 ? ? ? 17 PHE_LSN3 HE2 HE2 H 0 1 N N N 5.968 17.335 1.830 ? ? ? 18 PHE_LSN3 HZ HZ H 0 1 N N N 6.822 15.974 3.741 ? ? ? 19 PHE_LSN3 H1 H1 H 0 1 N N N 3.033 22.282 6.974 ? ? ? 20 PHE_LSN3 H2 H2 H 0 1 N N N 3.632 23.199 5.763 ? ? ? 21 PHE_LSN3 H3 H3 H 0 1 N N N 2.435 22.130 5.462 ? ? ? 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PHE_LSN3 N CA SING N N 1 PHE_LSN3 CA C SING N N 2 PHE_LSN3 CA CB SING N N 3 PHE_LSN3 CA HA SING N N 4 PHE_LSN3 C O DOUB N N 5 PHE_LSN3 CB CG SING N N 6 PHE_LSN3 CB HB2 SING N N 7 PHE_LSN3 CB HB3 SING N N 8 PHE_LSN3 CG CD1 DOUB Y N 9 PHE_LSN3 CG CD2 SING Y N 10 PHE_LSN3 CD1 CE1 SING Y N 11 PHE_LSN3 CD1 HD1 SING N N 12 PHE_LSN3 CD2 CE2 DOUB Y N 13 PHE_LSN3 CD2 HD2 SING N N 14 PHE_LSN3 CE1 CZ DOUB Y N 15 PHE_LSN3 CE1 HE1 SING N N 16 PHE_LSN3 CE2 CZ SING Y N 17 PHE_LSN3 CE2 HE2 SING N N 18 PHE_LSN3 CZ HZ SING N N 19 PHE_LSN3 H1 N SING N N 20 PHE_LSN3 H2 N SING N N 21 PHE_LSN3 H3 N SING N N 22 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PHE_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc(cc1)C[C@@H]([C-]=O)[NH3+] PHE_LSN3 SMILES OpenEye/OEToolkits 1.4.2 c1ccc(cc1)CC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id PHE_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-oxo-3-phenyl-propan-2-yl]azanium # data_PRO # _chem_comp.id PRO _chem_comp.name PROLINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 115.130 _chem_comp.one_letter_code P _chem_comp.three_letter_code PRO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PRO N N N 0 1 N N N 39.165 37.768 82.966 -0.816 1.108 0.254 1 PRO CA CA C 0 1 N N S 38.579 38.700 82.008 0.001 -0.107 0.509 2 PRO C C C 0 1 N N N 37.217 39.126 82.515 1.408 0.091 0.005 3 PRO O O O 0 1 N N N 36.256 38.332 82.370 1.650 0.980 -0.777 4 PRO CB CB C 0 1 N N N 38.491 37.874 80.720 -0.703 -1.227 -0.286 5 PRO CG CG C 0 1 N N N 38.311 36.445 81.200 -2.163 -0.753 -0.439 6 PRO CD CD C 0 1 N N N 38.958 36.358 82.579 -2.218 0.614 0.276 7 PRO OXT OXT O 0 1 N Y N 37.131 40.263 83.047 2.391 -0.721 0.424 8 PRO H2 HT3 H 0 1 N Y N 40.152 37.928 82.959 -0.707 1.708 1.057 9 PRO HA HA H 0 1 N N N 39.160 39.638 81.850 0.009 -0.343 1.573 10 PRO HB2 1HB H 0 1 N N N 37.703 38.219 80.010 -0.240 -1.345 -1.266 11 PRO HB3 2HB H 0 1 N N N 39.352 38.017 80.027 -0.666 -2.165 0.267 12 PRO HG2 1HG H 0 1 N N N 37.247 36.109 81.191 -2.416 -0.638 -1.493 13 PRO HG3 2HG H 0 1 N N N 38.703 35.687 80.482 -2.843 -1.458 0.040 14 PRO HD2 1HD H 0 1 N N N 39.880 35.732 82.614 -2.872 1.300 -0.263 15 PRO HD3 2HD H 0 1 N N N 38.378 35.759 83.320 -2.559 0.492 1.304 16 PRO HXT HXT H 0 1 N Y N 36.276 40.530 83.365 3.293 -0.594 0.101 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PRO N CA SING N N 1 PRO N CD SING N N 2 PRO N H2 SING N N 3 PRO CA C SING N N 4 PRO CA CB SING N N 5 PRO CA HA SING N N 6 PRO C O DOUB N N 7 PRO C OXT SING N N 8 PRO CB CG SING N N 9 PRO CB HB2 SING N N 10 PRO CB HB3 SING N N 11 PRO CG CD SING N N 12 PRO CG HG2 SING N N 13 PRO CG HG3 SING N N 14 PRO CD HD2 SING N N 15 PRO CD HD3 SING N N 16 PRO OXT HXT SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PRO SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C1C[C@H](NC1)C(=O)O PRO SMILES OpenEye/OEToolkits 1.4.2 C1CC(NC1)C(=O)O # _pdbx_chem_comp_identifier.comp_id PRO _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-pyrrolidine-2-carboxylic acid" # data_PRO_LEO2 # _chem_comp.id PRO_LEO2 _chem_comp.name "L-PROLINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H7 N O2" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-11-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 113.115 _chem_comp.one_letter_code P _chem_comp.three_letter_code PRO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PRO_LEO2 N N N -1 1 N N N 39.165 37.768 82.966 ? ? ? 1 PRO_LEO2 CA CA C 0 1 N N S 38.579 38.700 82.008 ? ? ? 2 PRO_LEO2 C C C 0 1 N N N 37.217 39.126 82.515 ? ? ? 3 PRO_LEO2 O O O 0 1 N N N 36.256 38.332 82.370 ? ? ? 4 PRO_LEO2 CB CB C 0 1 N N N 38.491 37.874 80.720 ? ? ? 5 PRO_LEO2 CG CG C 0 1 N N N 38.311 36.445 81.200 ? ? ? 6 PRO_LEO2 CD CD C 0 1 N N N 38.958 36.358 82.579 ? ? ? 7 PRO_LEO2 OXT OXT O -1 1 N Y N 37.131 40.263 83.047 ? ? ? 8 PRO_LEO2 HA HA H 0 1 N N N 39.160 39.638 81.850 ? ? ? 9 PRO_LEO2 HB2 1HB H 0 1 N N N 37.703 38.219 80.010 ? ? ? 10 PRO_LEO2 HB3 2HB H 0 1 N N N 39.352 38.017 80.027 ? ? ? 11 PRO_LEO2 HG2 1HG H 0 1 N N N 37.247 36.109 81.191 ? ? ? 12 PRO_LEO2 HG3 2HG H 0 1 N N N 38.703 35.687 80.482 ? ? ? 13 PRO_LEO2 HD2 1HD H 0 1 N N N 39.880 35.732 82.614 ? ? ? 14 PRO_LEO2 HD3 2HD H 0 1 N N N 38.378 35.759 83.320 ? ? ? 15 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PRO_LEO2 N CA SING N N 1 PRO_LEO2 N CD SING N N 2 PRO_LEO2 CA C SING N N 3 PRO_LEO2 CA CB SING N N 4 PRO_LEO2 CA HA SING N N 5 PRO_LEO2 C O DOUB N N 6 PRO_LEO2 C OXT SING N N 7 PRO_LEO2 CB CG SING N N 8 PRO_LEO2 CB HB2 SING N N 9 PRO_LEO2 CB HB3 SING N N 10 PRO_LEO2 CG CD SING N N 11 PRO_LEO2 CG HG2 SING N N 12 PRO_LEO2 CG HG3 SING N N 13 PRO_LEO2 CD HD2 SING N N 14 PRO_LEO2 CD HD3 SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PRO_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C1C[C@H]([N-]C1)C(=O)[O-] PRO_LEO2 SMILES OpenEye/OEToolkits 1.4.2 C1CC([N-]C1)C(=O)[O-] # _pdbx_chem_comp_identifier.comp_id PRO_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2,3,4,5-tetrahydropyrrole-2-carboxylate # data_PRO_LEO2H # _chem_comp.id PRO_LEO2H _chem_comp.name "L-PROLINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H8 N O2" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-11-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 114.123 _chem_comp.one_letter_code P _chem_comp.three_letter_code PRO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PRO_LEO2H N N N -1 1 N N N 39.165 37.768 82.966 ? ? ? 1 PRO_LEO2H CA CA C 0 1 N N S 38.579 38.700 82.008 ? ? ? 2 PRO_LEO2H C C C 0 1 N N N 37.217 39.126 82.515 ? ? ? 3 PRO_LEO2H O O O 0 1 N N N 36.256 38.332 82.370 ? ? ? 4 PRO_LEO2H CB CB C 0 1 N N N 38.491 37.874 80.720 ? ? ? 5 PRO_LEO2H CG CG C 0 1 N N N 38.311 36.445 81.200 ? ? ? 6 PRO_LEO2H CD CD C 0 1 N N N 38.958 36.358 82.579 ? ? ? 7 PRO_LEO2H OXT OXT O 0 1 N Y N 37.131 40.263 83.047 ? ? ? 8 PRO_LEO2H HA HA H 0 1 N N N 39.160 39.638 81.850 ? ? ? 9 PRO_LEO2H HB2 1HB H 0 1 N N N 37.703 38.219 80.010 ? ? ? 10 PRO_LEO2H HB3 2HB H 0 1 N N N 39.352 38.017 80.027 ? ? ? 11 PRO_LEO2H HG2 1HG H 0 1 N N N 37.247 36.109 81.191 ? ? ? 12 PRO_LEO2H HG3 2HG H 0 1 N N N 38.703 35.687 80.482 ? ? ? 13 PRO_LEO2H HD2 1HD H 0 1 N N N 39.880 35.732 82.614 ? ? ? 14 PRO_LEO2H HD3 2HD H 0 1 N N N 38.378 35.759 83.320 ? ? ? 15 PRO_LEO2H HXT HXT H 0 1 N Y N 36.276 40.530 83.365 ? ? ? 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PRO_LEO2H N CA SING N N 1 PRO_LEO2H N CD SING N N 2 PRO_LEO2H CA C SING N N 3 PRO_LEO2H CA CB SING N N 4 PRO_LEO2H CA HA SING N N 5 PRO_LEO2H C O DOUB N N 6 PRO_LEO2H C OXT SING N N 7 PRO_LEO2H CB CG SING N N 8 PRO_LEO2H CB HB2 SING N N 9 PRO_LEO2H CB HB3 SING N N 10 PRO_LEO2H CG CD SING N N 11 PRO_LEO2H CG HG2 SING N N 12 PRO_LEO2H CG HG3 SING N N 13 PRO_LEO2H CD HD2 SING N N 14 PRO_LEO2H CD HD3 SING N N 15 PRO_LEO2H OXT HXT SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PRO_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C1C[C@H]([N-]C1)C(=O)O PRO_LEO2H SMILES OpenEye/OEToolkits 1.4.2 C1CC([N-]C1)C(=O)O # _pdbx_chem_comp_identifier.comp_id PRO_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2,3,4,5-tetrahydropyrrole-2-carboxylic acid" # data_PRO_LFOH # _chem_comp.id PRO_LFOH _chem_comp.name "L-PROLINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O2" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 115.130 _chem_comp.one_letter_code P _chem_comp.three_letter_code PRO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PRO_LFOH N N N 0 1 N N N 39.165 37.768 82.966 ? ? ? 1 PRO_LFOH CA CA C 0 1 N N S 38.579 38.700 82.008 ? ? ? 2 PRO_LFOH C C C 0 1 N N N 37.217 39.126 82.515 ? ? ? 3 PRO_LFOH O O O 0 1 N N N 36.256 38.332 82.370 ? ? ? 4 PRO_LFOH CB CB C 0 1 N N N 38.491 37.874 80.720 ? ? ? 5 PRO_LFOH CG CG C 0 1 N N N 38.311 36.445 81.200 ? ? ? 6 PRO_LFOH CD CD C 0 1 N N N 38.958 36.358 82.579 ? ? ? 7 PRO_LFOH OXT OXT O 0 1 N Y N 37.131 40.263 83.047 ? ? ? 8 PRO_LFOH H2 HT3 H 0 1 N Y N 40.152 37.928 82.959 ? ? ? 9 PRO_LFOH HA HA H 0 1 N N N 39.160 39.638 81.850 ? ? ? 10 PRO_LFOH HB2 1HB H 0 1 N N N 37.703 38.219 80.010 ? ? ? 11 PRO_LFOH HB3 2HB H 0 1 N N N 39.352 38.017 80.027 ? ? ? 12 PRO_LFOH HG2 1HG H 0 1 N N N 37.247 36.109 81.191 ? ? ? 13 PRO_LFOH HG3 2HG H 0 1 N N N 38.703 35.687 80.482 ? ? ? 14 PRO_LFOH HD2 1HD H 0 1 N N N 39.880 35.732 82.614 ? ? ? 15 PRO_LFOH HD3 2HD H 0 1 N N N 38.378 35.759 83.320 ? ? ? 16 PRO_LFOH HXT HXT H 0 1 N Y N 36.276 40.530 83.365 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PRO_LFOH N CA SING N N 1 PRO_LFOH N CD SING N N 2 PRO_LFOH N H2 SING N N 3 PRO_LFOH CA C SING N N 4 PRO_LFOH CA CB SING N N 5 PRO_LFOH CA HA SING N N 6 PRO_LFOH C O DOUB N N 7 PRO_LFOH C OXT SING N N 8 PRO_LFOH CB CG SING N N 9 PRO_LFOH CB HB2 SING N N 10 PRO_LFOH CB HB3 SING N N 11 PRO_LFOH CG CD SING N N 12 PRO_LFOH CG HG2 SING N N 13 PRO_LFOH CG HG3 SING N N 14 PRO_LFOH CD HD2 SING N N 15 PRO_LFOH CD HD3 SING N N 16 PRO_LFOH OXT HXT SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PRO_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C1C[C@H](NC1)C(=O)O PRO_LFOH SMILES OpenEye/OEToolkits 1.4.2 C1CC(NC1)C(=O)O # _pdbx_chem_comp_identifier.comp_id PRO_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-pyrrolidine-2-carboxylic acid" # data_PRO_LFZW # _chem_comp.id PRO_LFZW _chem_comp.name "L-PROLINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O2" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 115.130 _chem_comp.one_letter_code P _chem_comp.three_letter_code PRO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PRO_LFZW N N N 1 1 N N N 39.165 37.768 82.966 ? ? ? 1 PRO_LFZW CA CA C 0 1 N N S 38.579 38.700 82.008 ? ? ? 2 PRO_LFZW C C C 0 1 N N N 37.217 39.126 82.515 ? ? ? 3 PRO_LFZW O O O 0 1 N N N 36.256 38.332 82.370 ? ? ? 4 PRO_LFZW CB CB C 0 1 N N N 38.491 37.874 80.720 ? ? ? 5 PRO_LFZW CG CG C 0 1 N N N 38.311 36.445 81.200 ? ? ? 6 PRO_LFZW CD CD C 0 1 N N N 38.958 36.358 82.579 ? ? ? 7 PRO_LFZW OXT OXT O -1 1 N Y N 37.131 40.263 83.047 ? ? ? 8 PRO_LFZW H2 HT3 H 0 1 N Y N 40.152 37.928 82.959 ? ? ? 9 PRO_LFZW HA HA H 0 1 N N N 39.160 39.638 81.850 ? ? ? 10 PRO_LFZW HB2 1HB H 0 1 N N N 37.703 38.219 80.010 ? ? ? 11 PRO_LFZW HB3 2HB H 0 1 N N N 39.352 38.017 80.027 ? ? ? 12 PRO_LFZW HG2 1HG H 0 1 N N N 37.247 36.109 81.191 ? ? ? 13 PRO_LFZW HG3 2HG H 0 1 N N N 38.703 35.687 80.482 ? ? ? 14 PRO_LFZW HD2 1HD H 0 1 N N N 39.880 35.732 82.614 ? ? ? 15 PRO_LFZW HD3 2HD H 0 1 N N N 38.378 35.759 83.320 ? ? ? 16 PRO_LFZW H3 H3 H 0 1 N N N 38.736 37.918 83.857 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PRO_LFZW N CA SING N N 1 PRO_LFZW N CD SING N N 2 PRO_LFZW N H2 SING N N 3 PRO_LFZW CA C SING N N 4 PRO_LFZW CA CB SING N N 5 PRO_LFZW CA HA SING N N 6 PRO_LFZW C O DOUB N N 7 PRO_LFZW C OXT SING N N 8 PRO_LFZW CB CG SING N N 9 PRO_LFZW CB HB2 SING N N 10 PRO_LFZW CB HB3 SING N N 11 PRO_LFZW CG CD SING N N 12 PRO_LFZW CG HG2 SING N N 13 PRO_LFZW CG HG3 SING N N 14 PRO_LFZW CD HD2 SING N N 15 PRO_LFZW CD HD3 SING N N 16 PRO_LFZW H3 N SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PRO_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C1C[C@H]([NH2+]C1)C(=O)[O-] PRO_LFZW SMILES OpenEye/OEToolkits 1.4.2 C1CC([NH2+]C1)C(=O)[O-] # _pdbx_chem_comp_identifier.comp_id PRO_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2,3,4,5-tetrahydropyrrole-2-carboxylate # data_PRO_LL # _chem_comp.id PRO_LL _chem_comp.name "L-PROLINE - LINKING EMBEDDED" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H7 N O" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-11-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 97.115 _chem_comp.one_letter_code P _chem_comp.three_letter_code PRO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PRO_LL N N N -1 1 N N N 39.165 37.768 82.966 ? ? ? 1 PRO_LL CA CA C 0 1 N N S 38.579 38.700 82.008 ? ? ? 2 PRO_LL C C C -1 1 N N N 37.217 39.126 82.515 ? ? ? 3 PRO_LL O O O 0 1 N N N 36.256 38.332 82.370 ? ? ? 4 PRO_LL CB CB C 0 1 N N N 38.491 37.874 80.720 ? ? ? 5 PRO_LL CG CG C 0 1 N N N 38.311 36.445 81.200 ? ? ? 6 PRO_LL CD CD C 0 1 N N N 38.958 36.358 82.579 ? ? ? 7 PRO_LL HA HA H 0 1 N N N 39.160 39.638 81.850 ? ? ? 8 PRO_LL HB2 1HB H 0 1 N N N 37.703 38.219 80.010 ? ? ? 9 PRO_LL HB3 2HB H 0 1 N N N 39.352 38.017 80.027 ? ? ? 10 PRO_LL HG2 1HG H 0 1 N N N 37.247 36.109 81.191 ? ? ? 11 PRO_LL HG3 2HG H 0 1 N N N 38.703 35.687 80.482 ? ? ? 12 PRO_LL HD2 1HD H 0 1 N N N 39.880 35.732 82.614 ? ? ? 13 PRO_LL HD3 2HD H 0 1 N N N 38.378 35.759 83.320 ? ? ? 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PRO_LL N CA SING N N 1 PRO_LL N CD SING N N 2 PRO_LL CA C SING N N 3 PRO_LL CA CB SING N N 4 PRO_LL CA HA SING N N 5 PRO_LL C O DOUB N N 6 PRO_LL CB CG SING N N 7 PRO_LL CB HB2 SING N N 8 PRO_LL CB HB3 SING N N 9 PRO_LL CG CD SING N N 10 PRO_LL CG HG2 SING N N 11 PRO_LL CG HG3 SING N N 12 PRO_LL CD HD2 SING N N 13 PRO_LL CD HD3 SING N N 14 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PRO_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C1C[C@H]([N-]C1)[C-]=O PRO_LL SMILES OpenEye/OEToolkits 1.4.2 C1CC([N-]C1)[C-]=O # _pdbx_chem_comp_identifier.comp_id PRO_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-2,3,4,5-tetrahydropyrrol-2-yl]methanone # data_PRO_LSN3 # _chem_comp.id PRO_LSN3 _chem_comp.name "L-PROLINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-11-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 99.131 _chem_comp.one_letter_code P _chem_comp.three_letter_code PRO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal PRO_LSN3 N N N 1 1 N N N 39.165 37.768 82.966 ? ? ? 1 PRO_LSN3 CA CA C 0 1 N N S 38.579 38.700 82.008 ? ? ? 2 PRO_LSN3 C C C -1 1 N N N 37.217 39.126 82.515 ? ? ? 3 PRO_LSN3 O O O 0 1 N N N 36.256 38.332 82.370 ? ? ? 4 PRO_LSN3 CB CB C 0 1 N N N 38.491 37.874 80.720 ? ? ? 5 PRO_LSN3 CG CG C 0 1 N N N 38.311 36.445 81.200 ? ? ? 6 PRO_LSN3 CD CD C 0 1 N N N 38.958 36.358 82.579 ? ? ? 7 PRO_LSN3 H2 HT3 H 0 1 N Y N 40.152 37.928 82.959 ? ? ? 8 PRO_LSN3 HA HA H 0 1 N N N 39.160 39.638 81.850 ? ? ? 9 PRO_LSN3 HB2 1HB H 0 1 N N N 37.703 38.219 80.010 ? ? ? 10 PRO_LSN3 HB3 2HB H 0 1 N N N 39.352 38.017 80.027 ? ? ? 11 PRO_LSN3 HG2 1HG H 0 1 N N N 37.247 36.109 81.191 ? ? ? 12 PRO_LSN3 HG3 2HG H 0 1 N N N 38.703 35.687 80.482 ? ? ? 13 PRO_LSN3 HD2 1HD H 0 1 N N N 39.880 35.732 82.614 ? ? ? 14 PRO_LSN3 HD3 2HD H 0 1 N N N 38.378 35.759 83.320 ? ? ? 15 PRO_LSN3 H3 H3 H 0 1 N N N 38.736 37.918 83.857 ? ? ? 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal PRO_LSN3 N CA SING N N 1 PRO_LSN3 N CD SING N N 2 PRO_LSN3 N H2 SING N N 3 PRO_LSN3 CA C SING N N 4 PRO_LSN3 CA CB SING N N 5 PRO_LSN3 CA HA SING N N 6 PRO_LSN3 C O DOUB N N 7 PRO_LSN3 CB CG SING N N 8 PRO_LSN3 CB HB2 SING N N 9 PRO_LSN3 CB HB3 SING N N 10 PRO_LSN3 CG CD SING N N 11 PRO_LSN3 CG HG2 SING N N 12 PRO_LSN3 CG HG3 SING N N 13 PRO_LSN3 CD HD2 SING N N 14 PRO_LSN3 CD HD3 SING N N 15 PRO_LSN3 H3 N SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor PRO_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C1C[C@H]([NH2+]C1)[C-]=O PRO_LSN3 SMILES OpenEye/OEToolkits 1.4.2 C1CC([NH2+]C1)[C-]=O # _pdbx_chem_comp_identifier.comp_id PRO_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-2,3,4,5-tetrahydropyrrol-2-yl]methanone # data_SER # _chem_comp.id SER _chem_comp.name SERINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 105.093 _chem_comp.one_letter_code S _chem_comp.three_letter_code SER _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal SER N N N 0 1 N N N 88.198 -7.658 -9.979 1.525 0.493 -0.608 1 SER CA CA C 0 1 N N S 87.782 -7.276 -11.358 0.100 0.469 -0.252 2 SER C C C 0 1 N N N 88.571 -6.062 -11.818 -0.053 0.004 1.173 3 SER O O O 0 1 N N N 89.008 -5.296 -10.944 0.751 -0.760 1.649 4 SER CB CB C 0 1 N N N 86.286 -6.966 -11.391 -0.642 -0.489 -1.184 5 SER OG OG O 0 1 N N N 85.543 -8.096 -10.989 -0.496 -0.049 -2.535 6 SER OXT OXT O 0 1 N Y N 88.737 -5.884 -13.035 -1.084 0.440 1.913 7 SER H H H 0 1 N N N 87.668 -8.473 -9.670 1.867 -0.449 -0.499 8 SER HN2 HN2 H 0 1 N Y N 88.118 -6.879 -9.325 1.574 0.707 -1.593 9 SER HA HA H 0 1 N N N 87.988 -8.129 -12.045 -0.316 1.471 -0.354 10 SER HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 -0.225 -1.491 -1.081 11 SER HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 -1.699 -0.507 -0.920 12 SER HG HG H 0 1 N N N 84.613 -7.903 -11.009 -0.978 -0.679 -3.088 13 SER HXT HXT H 0 1 N Y N 89.230 -5.124 -13.322 -1.183 0.142 2.828 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SER N CA SING N N 1 SER N H SING N N 2 SER N HN2 SING N N 3 SER CA C SING N N 4 SER CA CB SING N N 5 SER CA HA SING N N 6 SER C O DOUB N N 7 SER C OXT SING N N 8 SER CB OG SING N N 9 SER CB HB2 SING N N 10 SER CB HB3 SING N N 11 SER OG HG SING N N 12 SER OXT HXT SING N N 13 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SER SMILES CACTVS 2.87 N[C@@H](CO)C(O)=O SER SMILES_CANONICAL CACTVS 2.87 NC(CO)C(O)=O SER INCHI InChi 1 InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 SER SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)N)O SER SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)N)O # _pdbx_chem_comp_identifier.comp_id SER _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-hydroxy-propanoic acid" # data_SER_LEO2 # _chem_comp.id SER_LEO2 _chem_comp.name "L-SERINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H5 N O3" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 103.077 _chem_comp.one_letter_code S _chem_comp.three_letter_code SER _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal SER_LEO2 N N N -1 1 N N N 88.198 -7.658 -9.979 ? ? ? 1 SER_LEO2 CA CA C 0 1 N N S 87.782 -7.276 -11.358 ? ? ? 2 SER_LEO2 C C C 0 1 N N N 88.571 -6.062 -11.818 ? ? ? 3 SER_LEO2 O O O 0 1 N N N 89.008 -5.296 -10.944 ? ? ? 4 SER_LEO2 CB CB C 0 1 N N N 86.286 -6.966 -11.391 ? ? ? 5 SER_LEO2 OG OG O 0 1 N N N 85.543 -8.096 -10.989 ? ? ? 6 SER_LEO2 OXT OXT O -1 1 N Y N 88.737 -5.884 -13.035 ? ? ? 7 SER_LEO2 H H H 0 1 N N N 87.668 -8.473 -9.670 ? ? ? 8 SER_LEO2 HA HA H 0 1 N N N 87.988 -8.129 -12.045 ? ? ? 9 SER_LEO2 HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 ? ? ? 10 SER_LEO2 HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 ? ? ? 11 SER_LEO2 HG HG H 0 1 N N N 84.613 -7.903 -11.009 ? ? ? 12 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SER_LEO2 N CA SING N N 1 SER_LEO2 N H SING N N 2 SER_LEO2 CA C SING N N 3 SER_LEO2 CA CB SING N N 4 SER_LEO2 CA HA SING N N 5 SER_LEO2 C O DOUB N N 6 SER_LEO2 C OXT SING N N 7 SER_LEO2 CB OG SING N N 8 SER_LEO2 CB HB2 SING N N 9 SER_LEO2 CB HB3 SING N N 10 SER_LEO2 OG HG SING N N 11 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SER_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH-])O SER_LEO2 SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH-])O # _pdbx_chem_comp_identifier.comp_id SER_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-hydroxy-propanoate # data_SER_LEO2_DHG # _chem_comp.id SER_LEO2_DHG _chem_comp.name "L-SERINE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OG" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H4 N O3" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 102.069 _chem_comp.one_letter_code S _chem_comp.three_letter_code SER _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal SER_LEO2_DHG N N N -1 1 N N N 88.198 -7.658 -9.979 ? ? ? 1 SER_LEO2_DHG CA CA C 0 1 N N S 87.782 -7.276 -11.358 ? ? ? 2 SER_LEO2_DHG C C C 0 1 N N N 88.571 -6.062 -11.818 ? ? ? 3 SER_LEO2_DHG O O O 0 1 N N N 89.008 -5.296 -10.944 ? ? ? 4 SER_LEO2_DHG CB CB C 0 1 N N N 86.286 -6.966 -11.391 ? ? ? 5 SER_LEO2_DHG OG OG O -1 1 N N N 85.543 -8.096 -10.989 ? ? ? 6 SER_LEO2_DHG OXT OXT O -1 1 N Y N 88.737 -5.884 -13.035 ? ? ? 7 SER_LEO2_DHG H H H 0 1 N N N 87.668 -8.473 -9.670 ? ? ? 8 SER_LEO2_DHG HA HA H 0 1 N N N 87.988 -8.129 -12.045 ? ? ? 9 SER_LEO2_DHG HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 ? ? ? 10 SER_LEO2_DHG HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 ? ? ? 11 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SER_LEO2_DHG N CA SING N N 1 SER_LEO2_DHG N H SING N N 2 SER_LEO2_DHG CA C SING N N 3 SER_LEO2_DHG CA CB SING N N 4 SER_LEO2_DHG CA HA SING N N 5 SER_LEO2_DHG C O DOUB N N 6 SER_LEO2_DHG C OXT SING N N 7 SER_LEO2_DHG CB OG SING N N 8 SER_LEO2_DHG CB HB2 SING N N 9 SER_LEO2_DHG CB HB3 SING N N 10 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SER_LEO2_DHG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH-])[O-] SER_LEO2_DHG SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH-])[O-] # _pdbx_chem_comp_identifier.comp_id SER_LEO2_DHG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-oxido-propanoate # data_SER_LEO2H # _chem_comp.id SER_LEO2H _chem_comp.name "L-SERINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H6 N O3" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 104.085 _chem_comp.one_letter_code S _chem_comp.three_letter_code SER _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal SER_LEO2H N N N -1 1 N N N 88.198 -7.658 -9.979 ? ? ? 1 SER_LEO2H CA CA C 0 1 N N S 87.782 -7.276 -11.358 ? ? ? 2 SER_LEO2H C C C 0 1 N N N 88.571 -6.062 -11.818 ? ? ? 3 SER_LEO2H O O O 0 1 N N N 89.008 -5.296 -10.944 ? ? ? 4 SER_LEO2H CB CB C 0 1 N N N 86.286 -6.966 -11.391 ? ? ? 5 SER_LEO2H OG OG O 0 1 N N N 85.543 -8.096 -10.989 ? ? ? 6 SER_LEO2H OXT OXT O 0 1 N Y N 88.737 -5.884 -13.035 ? ? ? 7 SER_LEO2H H H H 0 1 N N N 87.668 -8.473 -9.670 ? ? ? 8 SER_LEO2H HA HA H 0 1 N N N 87.988 -8.129 -12.045 ? ? ? 9 SER_LEO2H HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 ? ? ? 10 SER_LEO2H HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 ? ? ? 11 SER_LEO2H HG HG H 0 1 N N N 84.613 -7.903 -11.009 ? ? ? 12 SER_LEO2H HXT HXT H 0 1 N Y N 89.230 -5.124 -13.322 ? ? ? 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SER_LEO2H N CA SING N N 1 SER_LEO2H N H SING N N 2 SER_LEO2H CA C SING N N 3 SER_LEO2H CA CB SING N N 4 SER_LEO2H CA HA SING N N 5 SER_LEO2H C O DOUB N N 6 SER_LEO2H C OXT SING N N 7 SER_LEO2H CB OG SING N N 8 SER_LEO2H CB HB2 SING N N 9 SER_LEO2H CB HB3 SING N N 10 SER_LEO2H OG HG SING N N 11 SER_LEO2H OXT HXT SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SER_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)[NH-])O SER_LEO2H SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)[NH-])O # _pdbx_chem_comp_identifier.comp_id SER_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxy-2-hydroxy-ethyl]azanide # data_SER_LEO2H_DHG # _chem_comp.id SER_LEO2H_DHG _chem_comp.name "L-SERINE-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OG" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H5 N O3" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 103.077 _chem_comp.one_letter_code S _chem_comp.three_letter_code SER _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal SER_LEO2H_DHG N N N -1 1 N N N 88.198 -7.658 -9.979 ? ? ? 1 SER_LEO2H_DHG CA CA C 0 1 N N S 87.782 -7.276 -11.358 ? ? ? 2 SER_LEO2H_DHG C C C 0 1 N N N 88.571 -6.062 -11.818 ? ? ? 3 SER_LEO2H_DHG O O O 0 1 N N N 89.008 -5.296 -10.944 ? ? ? 4 SER_LEO2H_DHG CB CB C 0 1 N N N 86.286 -6.966 -11.391 ? ? ? 5 SER_LEO2H_DHG OG OG O -1 1 N N N 85.543 -8.096 -10.989 ? ? ? 6 SER_LEO2H_DHG OXT OXT O 0 1 N Y N 88.737 -5.884 -13.035 ? ? ? 7 SER_LEO2H_DHG H H H 0 1 N N N 87.668 -8.473 -9.670 ? ? ? 8 SER_LEO2H_DHG HA HA H 0 1 N N N 87.988 -8.129 -12.045 ? ? ? 9 SER_LEO2H_DHG HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 ? ? ? 10 SER_LEO2H_DHG HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 ? ? ? 11 SER_LEO2H_DHG HXT HXT H 0 1 N Y N 89.230 -5.124 -13.322 ? ? ? 12 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SER_LEO2H_DHG N CA SING N N 1 SER_LEO2H_DHG N H SING N N 2 SER_LEO2H_DHG CA C SING N N 3 SER_LEO2H_DHG CA CB SING N N 4 SER_LEO2H_DHG CA HA SING N N 5 SER_LEO2H_DHG C O DOUB N N 6 SER_LEO2H_DHG C OXT SING N N 7 SER_LEO2H_DHG CB OG SING N N 8 SER_LEO2H_DHG CB HB2 SING N N 9 SER_LEO2H_DHG CB HB3 SING N N 10 SER_LEO2H_DHG OXT HXT SING N N 11 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SER_LEO2H_DHG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)[NH-])[O-] SER_LEO2H_DHG SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)[NH-])[O-] # _pdbx_chem_comp_identifier.comp_id SER_LEO2H_DHG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-2-carboxy-ethanolate # data_SER_LFOH # _chem_comp.id SER_LFOH _chem_comp.name "L-SERINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O3" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 105.093 _chem_comp.one_letter_code S _chem_comp.three_letter_code SER _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal SER_LFOH N N N 0 1 N N N 88.198 -7.658 -9.979 ? ? ? 1 SER_LFOH CA CA C 0 1 N N S 87.782 -7.276 -11.358 ? ? ? 2 SER_LFOH C C C 0 1 N N N 88.571 -6.062 -11.818 ? ? ? 3 SER_LFOH O O O 0 1 N N N 89.008 -5.296 -10.944 ? ? ? 4 SER_LFOH CB CB C 0 1 N N N 86.286 -6.966 -11.391 ? ? ? 5 SER_LFOH OG OG O 0 1 N N N 85.543 -8.096 -10.989 ? ? ? 6 SER_LFOH OXT OXT O 0 1 N Y N 88.737 -5.884 -13.035 ? ? ? 7 SER_LFOH HA HA H 0 1 N N N 87.988 -8.129 -12.045 ? ? ? 8 SER_LFOH HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 ? ? ? 9 SER_LFOH HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 ? ? ? 10 SER_LFOH HG HG H 0 1 N N N 84.613 -7.903 -11.009 ? ? ? 11 SER_LFOH HXT HXT H 0 1 N Y N 89.230 -5.124 -13.322 ? ? ? 12 SER_LFOH H1 H1 H 0 1 N N N 89.194 -7.744 -9.942 ? ? ? 13 SER_LFOH H2 H2 H 0 1 N N N 87.900 -6.954 -9.334 ? ? ? 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SER_LFOH N CA SING N N 1 SER_LFOH CA C SING N N 2 SER_LFOH CA CB SING N N 3 SER_LFOH CA HA SING N N 4 SER_LFOH C O DOUB N N 5 SER_LFOH C OXT SING N N 6 SER_LFOH CB OG SING N N 7 SER_LFOH CB HB2 SING N N 8 SER_LFOH CB HB3 SING N N 9 SER_LFOH OG HG SING N N 10 SER_LFOH OXT HXT SING N N 11 SER_LFOH H1 N SING N N 12 SER_LFOH H2 N SING N N 13 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SER_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)N)O SER_LFOH SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)N)O # _pdbx_chem_comp_identifier.comp_id SER_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-hydroxy-propanoic acid" # data_SER_LFOH_DHG # _chem_comp.id SER_LFOH_DHG _chem_comp.name "L-SERINE-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED OG" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H6 N O3" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 104.085 _chem_comp.one_letter_code S _chem_comp.three_letter_code SER _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal SER_LFOH_DHG N N N 0 1 N N N 88.198 -7.658 -9.979 ? ? ? 1 SER_LFOH_DHG CA CA C 0 1 N N S 87.782 -7.276 -11.358 ? ? ? 2 SER_LFOH_DHG C C C 0 1 N N N 88.571 -6.062 -11.818 ? ? ? 3 SER_LFOH_DHG O O O 0 1 N N N 89.008 -5.296 -10.944 ? ? ? 4 SER_LFOH_DHG CB CB C 0 1 N N N 86.286 -6.966 -11.391 ? ? ? 5 SER_LFOH_DHG OG OG O -1 1 N N N 85.543 -8.096 -10.989 ? ? ? 6 SER_LFOH_DHG OXT OXT O 0 1 N Y N 88.737 -5.884 -13.035 ? ? ? 7 SER_LFOH_DHG HA HA H 0 1 N N N 87.988 -8.129 -12.045 ? ? ? 8 SER_LFOH_DHG HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 ? ? ? 9 SER_LFOH_DHG HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 ? ? ? 10 SER_LFOH_DHG HXT HXT H 0 1 N Y N 89.230 -5.124 -13.322 ? ? ? 11 SER_LFOH_DHG H1 H1 H 0 1 N N N 89.194 -7.744 -9.942 ? ? ? 12 SER_LFOH_DHG H2 H2 H 0 1 N N N 87.900 -6.954 -9.334 ? ? ? 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SER_LFOH_DHG N CA SING N N 1 SER_LFOH_DHG CA C SING N N 2 SER_LFOH_DHG CA CB SING N N 3 SER_LFOH_DHG CA HA SING N N 4 SER_LFOH_DHG C O DOUB N N 5 SER_LFOH_DHG C OXT SING N N 6 SER_LFOH_DHG CB OG SING N N 7 SER_LFOH_DHG CB HB2 SING N N 8 SER_LFOH_DHG CB HB3 SING N N 9 SER_LFOH_DHG OXT HXT SING N N 10 SER_LFOH_DHG H1 N SING N N 11 SER_LFOH_DHG H2 N SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SER_LFOH_DHG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)O)N)[O-] SER_LFOH_DHG SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)O)N)[O-] # _pdbx_chem_comp_identifier.comp_id SER_LFOH_DHG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-amino-2-carboxy-ethanolate # data_SER_LFZW # _chem_comp.id SER_LFZW _chem_comp.name "L-SERINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O3" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 105.093 _chem_comp.one_letter_code S _chem_comp.three_letter_code SER _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal SER_LFZW N N N 1 1 N N N 88.198 -7.658 -9.979 ? ? ? 1 SER_LFZW CA CA C 0 1 N N S 87.782 -7.276 -11.358 ? ? ? 2 SER_LFZW C C C 0 1 N N N 88.571 -6.062 -11.818 ? ? ? 3 SER_LFZW O O O 0 1 N N N 89.008 -5.296 -10.944 ? ? ? 4 SER_LFZW CB CB C 0 1 N N N 86.286 -6.966 -11.391 ? ? ? 5 SER_LFZW OG OG O 0 1 N N N 85.543 -8.096 -10.989 ? ? ? 6 SER_LFZW OXT OXT O -1 1 N Y N 88.737 -5.884 -13.035 ? ? ? 7 SER_LFZW HA HA H 0 1 N N N 87.988 -8.129 -12.045 ? ? ? 8 SER_LFZW HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 ? ? ? 9 SER_LFZW HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 ? ? ? 10 SER_LFZW HG HG H 0 1 N N N 84.613 -7.903 -11.009 ? ? ? 11 SER_LFZW H1 H1 H 0 1 N N N 89.194 -7.744 -9.942 ? ? ? 12 SER_LFZW H2 H2 H 0 1 N N N 87.900 -6.954 -9.334 ? ? ? 13 SER_LFZW H3 H3 H 0 1 N N N 87.779 -8.533 -9.735 ? ? ? 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SER_LFZW N CA SING N N 1 SER_LFZW CA C SING N N 2 SER_LFZW CA CB SING N N 3 SER_LFZW CA HA SING N N 4 SER_LFZW C O DOUB N N 5 SER_LFZW C OXT SING N N 6 SER_LFZW CB OG SING N N 7 SER_LFZW CB HB2 SING N N 8 SER_LFZW CB HB3 SING N N 9 SER_LFZW OG HG SING N N 10 SER_LFZW H1 N SING N N 11 SER_LFZW H2 N SING N N 12 SER_LFZW H3 N SING N N 13 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SER_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH3+])O SER_LFZW SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH3+])O # _pdbx_chem_comp_identifier.comp_id SER_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-hydroxy-propanoate # data_SER_LFZW_DHG # _chem_comp.id SER_LFZW_DHG _chem_comp.name "L-SERINE-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED OG" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H6 N O3" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 104.085 _chem_comp.one_letter_code S _chem_comp.three_letter_code SER _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal SER_LFZW_DHG N N N 1 1 N N N 88.198 -7.658 -9.979 ? ? ? 1 SER_LFZW_DHG CA CA C 0 1 N N S 87.782 -7.276 -11.358 ? ? ? 2 SER_LFZW_DHG C C C 0 1 N N N 88.571 -6.062 -11.818 ? ? ? 3 SER_LFZW_DHG O O O 0 1 N N N 89.008 -5.296 -10.944 ? ? ? 4 SER_LFZW_DHG CB CB C 0 1 N N N 86.286 -6.966 -11.391 ? ? ? 5 SER_LFZW_DHG OG OG O -1 1 N N N 85.543 -8.096 -10.989 ? ? ? 6 SER_LFZW_DHG OXT OXT O -1 1 N Y N 88.737 -5.884 -13.035 ? ? ? 7 SER_LFZW_DHG HA HA H 0 1 N N N 87.988 -8.129 -12.045 ? ? ? 8 SER_LFZW_DHG HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 ? ? ? 9 SER_LFZW_DHG HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 ? ? ? 10 SER_LFZW_DHG H1 H1 H 0 1 N N N 89.194 -7.744 -9.942 ? ? ? 11 SER_LFZW_DHG H2 H2 H 0 1 N N N 87.900 -6.954 -9.334 ? ? ? 12 SER_LFZW_DHG H3 H3 H 0 1 N N N 87.779 -8.533 -9.735 ? ? ? 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SER_LFZW_DHG N CA SING N N 1 SER_LFZW_DHG CA C SING N N 2 SER_LFZW_DHG CA CB SING N N 3 SER_LFZW_DHG CA HA SING N N 4 SER_LFZW_DHG C O DOUB N N 5 SER_LFZW_DHG C OXT SING N N 6 SER_LFZW_DHG CB OG SING N N 7 SER_LFZW_DHG CB HB2 SING N N 8 SER_LFZW_DHG CB HB3 SING N N 9 SER_LFZW_DHG H1 N SING N N 10 SER_LFZW_DHG H2 N SING N N 11 SER_LFZW_DHG H3 N SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SER_LFZW_DHG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H](C(=O)[O-])[NH3+])[O-] SER_LFZW_DHG SMILES OpenEye/OEToolkits 1.4.2 C(C(C(=O)[O-])[NH3+])[O-] # _pdbx_chem_comp_identifier.comp_id SER_LFZW_DHG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-oxido-propanoate # data_SER_LL # _chem_comp.id SER_LL _chem_comp.name "L-SERINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H5 N O2" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 87.077 _chem_comp.one_letter_code S _chem_comp.three_letter_code SER _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal SER_LL N N N -1 1 N N N 88.198 -7.658 -9.979 ? ? ? 1 SER_LL CA CA C 0 1 N N S 87.782 -7.276 -11.358 ? ? ? 2 SER_LL C C C -1 1 N N N 88.571 -6.062 -11.818 ? ? ? 3 SER_LL O O O 0 1 N N N 89.008 -5.296 -10.944 ? ? ? 4 SER_LL CB CB C 0 1 N N N 86.286 -6.966 -11.391 ? ? ? 5 SER_LL OG OG O 0 1 N N N 85.543 -8.096 -10.989 ? ? ? 6 SER_LL H H H 0 1 N N N 87.668 -8.473 -9.670 ? ? ? 7 SER_LL HA HA H 0 1 N N N 87.988 -8.129 -12.045 ? ? ? 8 SER_LL HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 ? ? ? 9 SER_LL HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 ? ? ? 10 SER_LL HG HG H 0 1 N N N 84.613 -7.903 -11.009 ? ? ? 11 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SER_LL N CA SING N N 1 SER_LL N H SING N N 2 SER_LL CA C SING N N 3 SER_LL CA CB SING N N 4 SER_LL CA HA SING N N 5 SER_LL C O DOUB N N 6 SER_LL CB OG SING N N 7 SER_LL CB HB2 SING N N 8 SER_LL CB HB3 SING N N 9 SER_LL OG HG SING N N 10 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SER_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH-])O SER_LL SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH-])O # _pdbx_chem_comp_identifier.comp_id SER_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-hydroxy-3-oxo-propan-2-yl]azanide # data_SER_LL_DHG # _chem_comp.id SER_LL_DHG _chem_comp.name "L-SERINE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OG" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H4 N O2" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 86.069 _chem_comp.one_letter_code S _chem_comp.three_letter_code SER _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal SER_LL_DHG N N N -1 1 N N N 88.198 -7.658 -9.979 ? ? ? 1 SER_LL_DHG CA CA C 0 1 N N S 87.782 -7.276 -11.358 ? ? ? 2 SER_LL_DHG C C C -1 1 N N N 88.571 -6.062 -11.818 ? ? ? 3 SER_LL_DHG O O O 0 1 N N N 89.008 -5.296 -10.944 ? ? ? 4 SER_LL_DHG CB CB C 0 1 N N N 86.286 -6.966 -11.391 ? ? ? 5 SER_LL_DHG OG OG O -1 1 N N N 85.543 -8.096 -10.989 ? ? ? 6 SER_LL_DHG H H H 0 1 N N N 87.668 -8.473 -9.670 ? ? ? 7 SER_LL_DHG HA HA H 0 1 N N N 87.988 -8.129 -12.045 ? ? ? 8 SER_LL_DHG HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 ? ? ? 9 SER_LL_DHG HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 ? ? ? 10 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SER_LL_DHG N CA SING N N 1 SER_LL_DHG N H SING N N 2 SER_LL_DHG CA C SING N N 3 SER_LL_DHG CA CB SING N N 4 SER_LL_DHG CA HA SING N N 5 SER_LL_DHG C O DOUB N N 6 SER_LL_DHG CB OG SING N N 7 SER_LL_DHG CB HB2 SING N N 8 SER_LL_DHG CB HB3 SING N N 9 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SER_LL_DHG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH-])[O-] SER_LL_DHG SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH-])[O-] # _pdbx_chem_comp_identifier.comp_id SER_LL_DHG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-oxo-propan-1-olate # data_SER_LSN3 # _chem_comp.id SER_LSN3 _chem_comp.name "L-SERINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O2" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 89.093 _chem_comp.one_letter_code S _chem_comp.three_letter_code SER _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal SER_LSN3 N N N 1 1 N N N 88.198 -7.658 -9.979 ? ? ? 1 SER_LSN3 CA CA C 0 1 N N S 87.782 -7.276 -11.358 ? ? ? 2 SER_LSN3 C C C -1 1 N N N 88.571 -6.062 -11.818 ? ? ? 3 SER_LSN3 O O O 0 1 N N N 89.008 -5.296 -10.944 ? ? ? 4 SER_LSN3 CB CB C 0 1 N N N 86.286 -6.966 -11.391 ? ? ? 5 SER_LSN3 OG OG O 0 1 N N N 85.543 -8.096 -10.989 ? ? ? 6 SER_LSN3 HA HA H 0 1 N N N 87.988 -8.129 -12.045 ? ? ? 7 SER_LSN3 HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 ? ? ? 8 SER_LSN3 HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 ? ? ? 9 SER_LSN3 HG HG H 0 1 N N N 84.613 -7.903 -11.009 ? ? ? 10 SER_LSN3 H1 H1 H 0 1 N N N 89.194 -7.744 -9.942 ? ? ? 11 SER_LSN3 H2 H2 H 0 1 N N N 87.900 -6.954 -9.334 ? ? ? 12 SER_LSN3 H3 H3 H 0 1 N N N 87.779 -8.533 -9.735 ? ? ? 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SER_LSN3 N CA SING N N 1 SER_LSN3 CA C SING N N 2 SER_LSN3 CA CB SING N N 3 SER_LSN3 CA HA SING N N 4 SER_LSN3 C O DOUB N N 5 SER_LSN3 CB OG SING N N 6 SER_LSN3 CB HB2 SING N N 7 SER_LSN3 CB HB3 SING N N 8 SER_LSN3 OG HG SING N N 9 SER_LSN3 H1 N SING N N 10 SER_LSN3 H2 N SING N N 11 SER_LSN3 H3 N SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SER_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH3+])O SER_LSN3 SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH3+])O # _pdbx_chem_comp_identifier.comp_id SER_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-hydroxy-3-oxo-propan-2-yl]azanium # data_SER_LSN3_DHG # _chem_comp.id SER_LSN3_DHG _chem_comp.name "L-SERINE-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OG" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H6 N O2" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 88.085 _chem_comp.one_letter_code S _chem_comp.three_letter_code SER _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal SER_LSN3_DHG N N N 1 1 N N N 88.198 -7.658 -9.979 ? ? ? 1 SER_LSN3_DHG CA CA C 0 1 N N S 87.782 -7.276 -11.358 ? ? ? 2 SER_LSN3_DHG C C C -1 1 N N N 88.571 -6.062 -11.818 ? ? ? 3 SER_LSN3_DHG O O O 0 1 N N N 89.008 -5.296 -10.944 ? ? ? 4 SER_LSN3_DHG CB CB C 0 1 N N N 86.286 -6.966 -11.391 ? ? ? 5 SER_LSN3_DHG OG OG O -1 1 N N N 85.543 -8.096 -10.989 ? ? ? 6 SER_LSN3_DHG HA HA H 0 1 N N N 87.988 -8.129 -12.045 ? ? ? 7 SER_LSN3_DHG HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 ? ? ? 8 SER_LSN3_DHG HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 ? ? ? 9 SER_LSN3_DHG H1 H1 H 0 1 N N N 89.194 -7.744 -9.942 ? ? ? 10 SER_LSN3_DHG H2 H2 H 0 1 N N N 87.900 -6.954 -9.334 ? ? ? 11 SER_LSN3_DHG H3 H3 H 0 1 N N N 87.779 -8.533 -9.735 ? ? ? 12 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SER_LSN3_DHG N CA SING N N 1 SER_LSN3_DHG CA C SING N N 2 SER_LSN3_DHG CA CB SING N N 3 SER_LSN3_DHG CA HA SING N N 4 SER_LSN3_DHG C O DOUB N N 5 SER_LSN3_DHG CB OG SING N N 6 SER_LSN3_DHG CB HB2 SING N N 7 SER_LSN3_DHG CB HB3 SING N N 8 SER_LSN3_DHG H1 N SING N N 9 SER_LSN3_DHG H2 N SING N N 10 SER_LSN3_DHG H3 N SING N N 11 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SER_LSN3_DHG SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C([C@@H]([C-]=O)[NH3+])[O-] SER_LSN3_DHG SMILES OpenEye/OEToolkits 1.4.2 C(C([C-]=O)[NH3+])[O-] # _pdbx_chem_comp_identifier.comp_id SER_LSN3_DHG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-oxo-propan-1-olate # data_THR # _chem_comp.id THR _chem_comp.name THREONINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 119.119 _chem_comp.one_letter_code T _chem_comp.three_letter_code THR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal THR N N N 0 1 N N N 36.241 32.034 31.861 1.543 -0.702 0.430 1 THR CA CA C 0 1 N N S 35.010 31.223 31.876 0.122 -0.706 0.056 2 THR C C C 0 1 N N N 35.213 30.209 30.769 -0.038 -0.090 -1.309 3 THR O O O 0 1 N N N 35.564 30.621 29.635 0.732 0.761 -1.683 4 THR CB CB C 0 1 N N R 33.755 32.073 31.570 -0.675 0.104 1.079 5 THR OG1 OG1 O 0 1 N N N 33.730 33.235 32.412 -0.193 1.448 1.103 6 THR CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 -0.511 -0.521 2.466 7 THR OXT OXT O 0 1 N Y N 35.042 29.014 31.057 -1.039 -0.488 -2.110 8 THR H H H 0 1 N N N 36.104 32.716 32.606 1.839 0.261 0.434 9 THR HN2 HN2 H 0 1 N Y N 36.457 32.445 30.953 1.593 -1.025 1.385 10 THR HA HA H 0 1 N N N 34.842 30.763 32.878 -0.245 -1.732 0.038 11 THR HB HB H 0 1 N N N 33.792 32.367 30.495 -1.729 0.101 0.802 12 THR HG1 HG1 H 0 1 N N N 32.959 33.757 32.224 0.740 1.406 1.352 13 THR HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 -1.080 0.056 3.194 14 THR HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 -0.879 -1.547 2.448 15 THR HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 0.542 -0.518 2.743 16 THR HXT HXT H 0 1 N Y N 35.169 28.378 30.362 -1.143 -0.092 -2.986 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal THR N CA SING N N 1 THR N H SING N N 2 THR N HN2 SING N N 3 THR CA C SING N N 4 THR CA CB SING N N 5 THR CA HA SING N N 6 THR C O DOUB N N 7 THR C OXT SING N N 8 THR CB OG1 SING N N 9 THR CB CG2 SING N N 10 THR CB HB SING N N 11 THR OG1 HG1 SING N N 12 THR CG2 HG21 SING N N 13 THR CG2 HG22 SING N N 14 THR CG2 HG23 SING N N 15 THR OXT HXT SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor THR SMILES CACTVS 2.87 C[C@@H](O)[C@H](N)C(O)=O THR SMILES_CANONICAL CACTVS 2.87 CC(O)C(N)C(O)=O THR INCHI InChi 1 InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 THR SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@H]([C@@H](C(=O)O)N)O THR SMILES OpenEye/OEToolkits 1.4.2 CC(C(C(=O)O)N)O # _pdbx_chem_comp_identifier.comp_id THR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S,3R)-2-amino-3-hydroxy-butanoic acid" # data_THR_LEO2 # _chem_comp.id THR_LEO2 _chem_comp.name "L-THREONINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H7 N O3" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 117.103 _chem_comp.one_letter_code T _chem_comp.three_letter_code THR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal THR_LEO2 N N N -1 1 N N N 36.241 32.034 31.861 ? ? ? 1 THR_LEO2 CA CA C 0 1 N N S 35.010 31.223 31.876 ? ? ? 2 THR_LEO2 C C C 0 1 N N N 35.213 30.209 30.769 ? ? ? 3 THR_LEO2 O O O 0 1 N N N 35.564 30.621 29.635 ? ? ? 4 THR_LEO2 CB CB C 0 1 N N R 33.755 32.073 31.570 ? ? ? 5 THR_LEO2 OG1 OG1 O 0 1 N N N 33.730 33.235 32.412 ? ? ? 6 THR_LEO2 CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 ? ? ? 7 THR_LEO2 OXT OXT O -1 1 N Y N 35.042 29.014 31.057 ? ? ? 8 THR_LEO2 H H H 0 1 N N N 36.104 32.716 32.606 ? ? ? 9 THR_LEO2 HA HA H 0 1 N N N 34.842 30.763 32.878 ? ? ? 10 THR_LEO2 HB HB H 0 1 N N N 33.792 32.367 30.495 ? ? ? 11 THR_LEO2 HG1 HG1 H 0 1 N N N 32.959 33.757 32.224 ? ? ? 12 THR_LEO2 HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 ? ? ? 13 THR_LEO2 HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 ? ? ? 14 THR_LEO2 HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 ? ? ? 15 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal THR_LEO2 N CA SING N N 1 THR_LEO2 N H SING N N 2 THR_LEO2 CA C SING N N 3 THR_LEO2 CA CB SING N N 4 THR_LEO2 CA HA SING N N 5 THR_LEO2 C O DOUB N N 6 THR_LEO2 C OXT SING N N 7 THR_LEO2 CB OG1 SING N N 8 THR_LEO2 CB CG2 SING N N 9 THR_LEO2 CB HB SING N N 10 THR_LEO2 OG1 HG1 SING N N 11 THR_LEO2 CG2 HG21 SING N N 12 THR_LEO2 CG2 HG22 SING N N 13 THR_LEO2 CG2 HG23 SING N N 14 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor THR_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@H]([C@@H](C(=O)[O-])[NH-])O THR_LEO2 SMILES OpenEye/OEToolkits 1.4.2 CC(C(C(=O)[O-])[NH-])O # _pdbx_chem_comp_identifier.comp_id THR_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S,3R)-2-azanidyl-3-hydroxy-butanoate # data_THR_LEO2_DHG1 # _chem_comp.id THR_LEO2_DHG1 _chem_comp.name "L-THREONINE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OG1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H6 N O3" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 116.095 _chem_comp.one_letter_code T _chem_comp.three_letter_code THR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal THR_LEO2_DHG1 N N N -1 1 N N N 36.241 32.034 31.861 ? ? ? 1 THR_LEO2_DHG1 CA CA C 0 1 N N S 35.010 31.223 31.876 ? ? ? 2 THR_LEO2_DHG1 C C C 0 1 N N N 35.213 30.209 30.769 ? ? ? 3 THR_LEO2_DHG1 O O O 0 1 N N N 35.564 30.621 29.635 ? ? ? 4 THR_LEO2_DHG1 CB CB C 0 1 N N R 33.755 32.073 31.570 ? ? ? 5 THR_LEO2_DHG1 OG1 OG1 O -1 1 N N N 33.730 33.235 32.412 ? ? ? 6 THR_LEO2_DHG1 CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 ? ? ? 7 THR_LEO2_DHG1 OXT OXT O -1 1 N Y N 35.042 29.014 31.057 ? ? ? 8 THR_LEO2_DHG1 H H H 0 1 N N N 36.104 32.716 32.606 ? ? ? 9 THR_LEO2_DHG1 HA HA H 0 1 N N N 34.842 30.763 32.878 ? ? ? 10 THR_LEO2_DHG1 HB HB H 0 1 N N N 33.792 32.367 30.495 ? ? ? 11 THR_LEO2_DHG1 HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 ? ? ? 12 THR_LEO2_DHG1 HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 ? ? ? 13 THR_LEO2_DHG1 HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 ? ? ? 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal THR_LEO2_DHG1 N CA SING N N 1 THR_LEO2_DHG1 N H SING N N 2 THR_LEO2_DHG1 CA C SING N N 3 THR_LEO2_DHG1 CA CB SING N N 4 THR_LEO2_DHG1 CA HA SING N N 5 THR_LEO2_DHG1 C O DOUB N N 6 THR_LEO2_DHG1 C OXT SING N N 7 THR_LEO2_DHG1 CB OG1 SING N N 8 THR_LEO2_DHG1 CB CG2 SING N N 9 THR_LEO2_DHG1 CB HB SING N N 10 THR_LEO2_DHG1 CG2 HG21 SING N N 11 THR_LEO2_DHG1 CG2 HG22 SING N N 12 THR_LEO2_DHG1 CG2 HG23 SING N N 13 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor THR_LEO2_DHG1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@H]([C@@H](C(=O)[O-])[NH-])[O-] THR_LEO2_DHG1 SMILES OpenEye/OEToolkits 1.4.2 CC(C(C(=O)[O-])[NH-])[O-] # _pdbx_chem_comp_identifier.comp_id THR_LEO2_DHG1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S,3R)-2-azanidyl-3-oxido-butanoate # data_THR_LEO2H # _chem_comp.id THR_LEO2H _chem_comp.name "L-THREONINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H8 N O3" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 118.111 _chem_comp.one_letter_code T _chem_comp.three_letter_code THR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal THR_LEO2H N N N -1 1 N N N 36.241 32.034 31.861 ? ? ? 1 THR_LEO2H CA CA C 0 1 N N S 35.010 31.223 31.876 ? ? ? 2 THR_LEO2H C C C 0 1 N N N 35.213 30.209 30.769 ? ? ? 3 THR_LEO2H O O O 0 1 N N N 35.564 30.621 29.635 ? ? ? 4 THR_LEO2H CB CB C 0 1 N N R 33.755 32.073 31.570 ? ? ? 5 THR_LEO2H OG1 OG1 O 0 1 N N N 33.730 33.235 32.412 ? ? ? 6 THR_LEO2H CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 ? ? ? 7 THR_LEO2H OXT OXT O 0 1 N Y N 35.042 29.014 31.057 ? ? ? 8 THR_LEO2H H H H 0 1 N N N 36.104 32.716 32.606 ? ? ? 9 THR_LEO2H HA HA H 0 1 N N N 34.842 30.763 32.878 ? ? ? 10 THR_LEO2H HB HB H 0 1 N N N 33.792 32.367 30.495 ? ? ? 11 THR_LEO2H HG1 HG1 H 0 1 N N N 32.959 33.757 32.224 ? ? ? 12 THR_LEO2H HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 ? ? ? 13 THR_LEO2H HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 ? ? ? 14 THR_LEO2H HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 ? ? ? 15 THR_LEO2H HXT HXT H 0 1 N Y N 35.169 28.378 30.362 ? ? ? 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal THR_LEO2H N CA SING N N 1 THR_LEO2H N H SING N N 2 THR_LEO2H CA C SING N N 3 THR_LEO2H CA CB SING N N 4 THR_LEO2H CA HA SING N N 5 THR_LEO2H C O DOUB N N 6 THR_LEO2H C OXT SING N N 7 THR_LEO2H CB OG1 SING N N 8 THR_LEO2H CB CG2 SING N N 9 THR_LEO2H CB HB SING N N 10 THR_LEO2H OG1 HG1 SING N N 11 THR_LEO2H CG2 HG21 SING N N 12 THR_LEO2H CG2 HG22 SING N N 13 THR_LEO2H CG2 HG23 SING N N 14 THR_LEO2H OXT HXT SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor THR_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@H]([C@@H](C(=O)O)[NH-])O THR_LEO2H SMILES OpenEye/OEToolkits 1.4.2 CC(C(C(=O)O)[NH-])O # _pdbx_chem_comp_identifier.comp_id THR_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S,2R)-1-carboxy-2-hydroxy-propyl]azanide # data_THR_LEO2H_DHG1 # _chem_comp.id THR_LEO2H_DHG1 _chem_comp.name "L-THREONINE-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OG1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H7 N O3" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 117.103 _chem_comp.one_letter_code T _chem_comp.three_letter_code THR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal THR_LEO2H_DHG1 N N N -1 1 N N N 36.241 32.034 31.861 ? ? ? 1 THR_LEO2H_DHG1 CA CA C 0 1 N N S 35.010 31.223 31.876 ? ? ? 2 THR_LEO2H_DHG1 C C C 0 1 N N N 35.213 30.209 30.769 ? ? ? 3 THR_LEO2H_DHG1 O O O 0 1 N N N 35.564 30.621 29.635 ? ? ? 4 THR_LEO2H_DHG1 CB CB C 0 1 N N R 33.755 32.073 31.570 ? ? ? 5 THR_LEO2H_DHG1 OG1 OG1 O -1 1 N N N 33.730 33.235 32.412 ? ? ? 6 THR_LEO2H_DHG1 CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 ? ? ? 7 THR_LEO2H_DHG1 OXT OXT O 0 1 N Y N 35.042 29.014 31.057 ? ? ? 8 THR_LEO2H_DHG1 H H H 0 1 N N N 36.104 32.716 32.606 ? ? ? 9 THR_LEO2H_DHG1 HA HA H 0 1 N N N 34.842 30.763 32.878 ? ? ? 10 THR_LEO2H_DHG1 HB HB H 0 1 N N N 33.792 32.367 30.495 ? ? ? 11 THR_LEO2H_DHG1 HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 ? ? ? 12 THR_LEO2H_DHG1 HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 ? ? ? 13 THR_LEO2H_DHG1 HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 ? ? ? 14 THR_LEO2H_DHG1 HXT HXT H 0 1 N Y N 35.169 28.378 30.362 ? ? ? 15 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal THR_LEO2H_DHG1 N CA SING N N 1 THR_LEO2H_DHG1 N H SING N N 2 THR_LEO2H_DHG1 CA C SING N N 3 THR_LEO2H_DHG1 CA CB SING N N 4 THR_LEO2H_DHG1 CA HA SING N N 5 THR_LEO2H_DHG1 C O DOUB N N 6 THR_LEO2H_DHG1 C OXT SING N N 7 THR_LEO2H_DHG1 CB OG1 SING N N 8 THR_LEO2H_DHG1 CB CG2 SING N N 9 THR_LEO2H_DHG1 CB HB SING N N 10 THR_LEO2H_DHG1 CG2 HG21 SING N N 11 THR_LEO2H_DHG1 CG2 HG22 SING N N 12 THR_LEO2H_DHG1 CG2 HG23 SING N N 13 THR_LEO2H_DHG1 OXT HXT SING N N 14 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor THR_LEO2H_DHG1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@H]([C@@H](C(=O)O)[NH-])[O-] THR_LEO2H_DHG1 SMILES OpenEye/OEToolkits 1.4.2 CC(C(C(=O)O)[NH-])[O-] # _pdbx_chem_comp_identifier.comp_id THR_LEO2H_DHG1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (1S,2R)-1-azanidyl-1-carboxy-propan-2-olate # data_THR_LFOH # _chem_comp.id THR_LFOH _chem_comp.name "L-THREONINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O3" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 119.119 _chem_comp.one_letter_code T _chem_comp.three_letter_code THR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal THR_LFOH N N N 0 1 N N N 36.241 32.034 31.861 ? ? ? 1 THR_LFOH CA CA C 0 1 N N S 35.010 31.223 31.876 ? ? ? 2 THR_LFOH C C C 0 1 N N N 35.213 30.209 30.769 ? ? ? 3 THR_LFOH O O O 0 1 N N N 35.564 30.621 29.635 ? ? ? 4 THR_LFOH CB CB C 0 1 N N R 33.755 32.073 31.570 ? ? ? 5 THR_LFOH OG1 OG1 O 0 1 N N N 33.730 33.235 32.412 ? ? ? 6 THR_LFOH CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 ? ? ? 7 THR_LFOH OXT OXT O 0 1 N Y N 35.042 29.014 31.057 ? ? ? 8 THR_LFOH HA HA H 0 1 N N N 34.842 30.763 32.878 ? ? ? 9 THR_LFOH HB HB H 0 1 N N N 33.792 32.367 30.495 ? ? ? 10 THR_LFOH HG1 HG1 H 0 1 N N N 32.959 33.757 32.224 ? ? ? 11 THR_LFOH HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 ? ? ? 12 THR_LFOH HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 ? ? ? 13 THR_LFOH HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 ? ? ? 14 THR_LFOH HXT HXT H 0 1 N Y N 35.169 28.378 30.362 ? ? ? 15 THR_LFOH H1 H1 H 0 1 N N N 36.508 32.218 30.915 ? ? ? 16 THR_LFOH H2 H2 H 0 1 N N N 36.076 32.899 32.334 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal THR_LFOH N CA SING N N 1 THR_LFOH CA C SING N N 2 THR_LFOH CA CB SING N N 3 THR_LFOH CA HA SING N N 4 THR_LFOH C O DOUB N N 5 THR_LFOH C OXT SING N N 6 THR_LFOH CB OG1 SING N N 7 THR_LFOH CB CG2 SING N N 8 THR_LFOH CB HB SING N N 9 THR_LFOH OG1 HG1 SING N N 10 THR_LFOH CG2 HG21 SING N N 11 THR_LFOH CG2 HG22 SING N N 12 THR_LFOH CG2 HG23 SING N N 13 THR_LFOH OXT HXT SING N N 14 THR_LFOH H1 N SING N N 15 THR_LFOH H2 N SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor THR_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@H]([C@@H](C(=O)O)N)O THR_LFOH SMILES OpenEye/OEToolkits 1.4.2 CC(C(C(=O)O)N)O # _pdbx_chem_comp_identifier.comp_id THR_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S,3R)-2-amino-3-hydroxy-butanoic acid" # data_THR_LFOH_DHG1 # _chem_comp.id THR_LFOH_DHG1 _chem_comp.name "L-THREONINE-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED OG1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H8 N O3" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 118.111 _chem_comp.one_letter_code T _chem_comp.three_letter_code THR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal THR_LFOH_DHG1 N N N 0 1 N N N 36.241 32.034 31.861 ? ? ? 1 THR_LFOH_DHG1 CA CA C 0 1 N N S 35.010 31.223 31.876 ? ? ? 2 THR_LFOH_DHG1 C C C 0 1 N N N 35.213 30.209 30.769 ? ? ? 3 THR_LFOH_DHG1 O O O 0 1 N N N 35.564 30.621 29.635 ? ? ? 4 THR_LFOH_DHG1 CB CB C 0 1 N N R 33.755 32.073 31.570 ? ? ? 5 THR_LFOH_DHG1 OG1 OG1 O -1 1 N N N 33.730 33.235 32.412 ? ? ? 6 THR_LFOH_DHG1 CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 ? ? ? 7 THR_LFOH_DHG1 OXT OXT O 0 1 N Y N 35.042 29.014 31.057 ? ? ? 8 THR_LFOH_DHG1 HA HA H 0 1 N N N 34.842 30.763 32.878 ? ? ? 9 THR_LFOH_DHG1 HB HB H 0 1 N N N 33.792 32.367 30.495 ? ? ? 10 THR_LFOH_DHG1 HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 ? ? ? 11 THR_LFOH_DHG1 HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 ? ? ? 12 THR_LFOH_DHG1 HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 ? ? ? 13 THR_LFOH_DHG1 HXT HXT H 0 1 N Y N 35.169 28.378 30.362 ? ? ? 14 THR_LFOH_DHG1 H1 H1 H 0 1 N N N 36.508 32.218 30.915 ? ? ? 15 THR_LFOH_DHG1 H2 H2 H 0 1 N N N 36.076 32.899 32.334 ? ? ? 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal THR_LFOH_DHG1 N CA SING N N 1 THR_LFOH_DHG1 CA C SING N N 2 THR_LFOH_DHG1 CA CB SING N N 3 THR_LFOH_DHG1 CA HA SING N N 4 THR_LFOH_DHG1 C O DOUB N N 5 THR_LFOH_DHG1 C OXT SING N N 6 THR_LFOH_DHG1 CB OG1 SING N N 7 THR_LFOH_DHG1 CB CG2 SING N N 8 THR_LFOH_DHG1 CB HB SING N N 9 THR_LFOH_DHG1 CG2 HG21 SING N N 10 THR_LFOH_DHG1 CG2 HG22 SING N N 11 THR_LFOH_DHG1 CG2 HG23 SING N N 12 THR_LFOH_DHG1 OXT HXT SING N N 13 THR_LFOH_DHG1 H1 N SING N N 14 THR_LFOH_DHG1 H2 N SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor THR_LFOH_DHG1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@H]([C@@H](C(=O)O)N)[O-] THR_LFOH_DHG1 SMILES OpenEye/OEToolkits 1.4.2 CC(C(C(=O)O)N)[O-] # _pdbx_chem_comp_identifier.comp_id THR_LFOH_DHG1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (1S,2R)-1-amino-1-carboxy-propan-2-olate # data_THR_LFZW # _chem_comp.id THR_LFZW _chem_comp.name "L-THREONINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O3" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 119.119 _chem_comp.one_letter_code T _chem_comp.three_letter_code THR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal THR_LFZW N N N 1 1 N N N 36.241 32.034 31.861 ? ? ? 1 THR_LFZW CA CA C 0 1 N N S 35.010 31.223 31.876 ? ? ? 2 THR_LFZW C C C 0 1 N N N 35.213 30.209 30.769 ? ? ? 3 THR_LFZW O O O 0 1 N N N 35.564 30.621 29.635 ? ? ? 4 THR_LFZW CB CB C 0 1 N N R 33.755 32.073 31.570 ? ? ? 5 THR_LFZW OG1 OG1 O 0 1 N N N 33.730 33.235 32.412 ? ? ? 6 THR_LFZW CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 ? ? ? 7 THR_LFZW OXT OXT O -1 1 N Y N 35.042 29.014 31.057 ? ? ? 8 THR_LFZW HA HA H 0 1 N N N 34.842 30.763 32.878 ? ? ? 9 THR_LFZW HB HB H 0 1 N N N 33.792 32.367 30.495 ? ? ? 10 THR_LFZW HG1 HG1 H 0 1 N N N 32.959 33.757 32.224 ? ? ? 11 THR_LFZW HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 ? ? ? 12 THR_LFZW HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 ? ? ? 13 THR_LFZW HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 ? ? ? 14 THR_LFZW H1 H1 H 0 1 N N N 36.508 32.218 30.915 ? ? ? 15 THR_LFZW H2 H2 H 0 1 N N N 36.076 32.899 32.334 ? ? ? 16 THR_LFZW H3 H3 H 0 1 N N N 36.974 31.535 32.323 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal THR_LFZW N CA SING N N 1 THR_LFZW CA C SING N N 2 THR_LFZW CA CB SING N N 3 THR_LFZW CA HA SING N N 4 THR_LFZW C O DOUB N N 5 THR_LFZW C OXT SING N N 6 THR_LFZW CB OG1 SING N N 7 THR_LFZW CB CG2 SING N N 8 THR_LFZW CB HB SING N N 9 THR_LFZW OG1 HG1 SING N N 10 THR_LFZW CG2 HG21 SING N N 11 THR_LFZW CG2 HG22 SING N N 12 THR_LFZW CG2 HG23 SING N N 13 THR_LFZW H1 N SING N N 14 THR_LFZW H2 N SING N N 15 THR_LFZW H3 N SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor THR_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@H]([C@@H](C(=O)[O-])[NH3+])O THR_LFZW SMILES OpenEye/OEToolkits 1.4.2 CC(C(C(=O)[O-])[NH3+])O # _pdbx_chem_comp_identifier.comp_id THR_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S,3R)-2-azaniumyl-3-hydroxy-butanoate # data_THR_LFZW_DHG1 # _chem_comp.id THR_LFZW_DHG1 _chem_comp.name "L-THREONINE-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED OG1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H8 N O3" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 118.111 _chem_comp.one_letter_code T _chem_comp.three_letter_code THR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal THR_LFZW_DHG1 N N N 1 1 N N N 36.241 32.034 31.861 ? ? ? 1 THR_LFZW_DHG1 CA CA C 0 1 N N S 35.010 31.223 31.876 ? ? ? 2 THR_LFZW_DHG1 C C C 0 1 N N N 35.213 30.209 30.769 ? ? ? 3 THR_LFZW_DHG1 O O O 0 1 N N N 35.564 30.621 29.635 ? ? ? 4 THR_LFZW_DHG1 CB CB C 0 1 N N R 33.755 32.073 31.570 ? ? ? 5 THR_LFZW_DHG1 OG1 OG1 O -1 1 N N N 33.730 33.235 32.412 ? ? ? 6 THR_LFZW_DHG1 CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 ? ? ? 7 THR_LFZW_DHG1 OXT OXT O -1 1 N Y N 35.042 29.014 31.057 ? ? ? 8 THR_LFZW_DHG1 HA HA H 0 1 N N N 34.842 30.763 32.878 ? ? ? 9 THR_LFZW_DHG1 HB HB H 0 1 N N N 33.792 32.367 30.495 ? ? ? 10 THR_LFZW_DHG1 HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 ? ? ? 11 THR_LFZW_DHG1 HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 ? ? ? 12 THR_LFZW_DHG1 HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 ? ? ? 13 THR_LFZW_DHG1 H1 H1 H 0 1 N N N 36.508 32.218 30.915 ? ? ? 14 THR_LFZW_DHG1 H2 H2 H 0 1 N N N 36.076 32.899 32.334 ? ? ? 15 THR_LFZW_DHG1 H3 H3 H 0 1 N N N 36.974 31.535 32.323 ? ? ? 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal THR_LFZW_DHG1 N CA SING N N 1 THR_LFZW_DHG1 CA C SING N N 2 THR_LFZW_DHG1 CA CB SING N N 3 THR_LFZW_DHG1 CA HA SING N N 4 THR_LFZW_DHG1 C O DOUB N N 5 THR_LFZW_DHG1 C OXT SING N N 6 THR_LFZW_DHG1 CB OG1 SING N N 7 THR_LFZW_DHG1 CB CG2 SING N N 8 THR_LFZW_DHG1 CB HB SING N N 9 THR_LFZW_DHG1 CG2 HG21 SING N N 10 THR_LFZW_DHG1 CG2 HG22 SING N N 11 THR_LFZW_DHG1 CG2 HG23 SING N N 12 THR_LFZW_DHG1 H1 N SING N N 13 THR_LFZW_DHG1 H2 N SING N N 14 THR_LFZW_DHG1 H3 N SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor THR_LFZW_DHG1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@H]([C@@H](C(=O)[O-])[NH3+])[O-] THR_LFZW_DHG1 SMILES OpenEye/OEToolkits 1.4.2 CC(C(C(=O)[O-])[NH3+])[O-] # _pdbx_chem_comp_identifier.comp_id THR_LFZW_DHG1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S,3R)-2-azaniumyl-3-oxido-butanoate # data_THR_LL # _chem_comp.id THR_LL _chem_comp.name "L-THREONINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H7 N O2" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 101.104 _chem_comp.one_letter_code T _chem_comp.three_letter_code THR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal THR_LL N N N -1 1 N N N 36.241 32.034 31.861 ? ? ? 1 THR_LL CA CA C 0 1 N N S 35.010 31.223 31.876 ? ? ? 2 THR_LL C C C -1 1 N N N 35.213 30.209 30.769 ? ? ? 3 THR_LL O O O 0 1 N N N 35.564 30.621 29.635 ? ? ? 4 THR_LL CB CB C 0 1 N N R 33.755 32.073 31.570 ? ? ? 5 THR_LL OG1 OG1 O 0 1 N N N 33.730 33.235 32.412 ? ? ? 6 THR_LL CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 ? ? ? 7 THR_LL H H H 0 1 N N N 36.104 32.716 32.606 ? ? ? 8 THR_LL HA HA H 0 1 N N N 34.842 30.763 32.878 ? ? ? 9 THR_LL HB HB H 0 1 N N N 33.792 32.367 30.495 ? ? ? 10 THR_LL HG1 HG1 H 0 1 N N N 32.959 33.757 32.224 ? ? ? 11 THR_LL HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 ? ? ? 12 THR_LL HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 ? ? ? 13 THR_LL HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 ? ? ? 14 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal THR_LL N CA SING N N 1 THR_LL N H SING N N 2 THR_LL CA C SING N N 3 THR_LL CA CB SING N N 4 THR_LL CA HA SING N N 5 THR_LL C O DOUB N N 6 THR_LL CB OG1 SING N N 7 THR_LL CB CG2 SING N N 8 THR_LL CB HB SING N N 9 THR_LL OG1 HG1 SING N N 10 THR_LL CG2 HG21 SING N N 11 THR_LL CG2 HG22 SING N N 12 THR_LL CG2 HG23 SING N N 13 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor THR_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@H]([C@@H]([C-]=O)[NH-])O THR_LL SMILES OpenEye/OEToolkits 1.4.2 CC(C([C-]=O)[NH-])O # _pdbx_chem_comp_identifier.comp_id THR_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S,3R)-3-hydroxy-1-oxo-butan-2-yl]azanide # data_THR_LL_DHG1 # _chem_comp.id THR_LL_DHG1 _chem_comp.name "L-THREONINE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OG1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H6 N O2" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 100.096 _chem_comp.one_letter_code T _chem_comp.three_letter_code THR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal THR_LL_DHG1 N N N -1 1 N N N 36.241 32.034 31.861 ? ? ? 1 THR_LL_DHG1 CA CA C 0 1 N N S 35.010 31.223 31.876 ? ? ? 2 THR_LL_DHG1 C C C -1 1 N N N 35.213 30.209 30.769 ? ? ? 3 THR_LL_DHG1 O O O 0 1 N N N 35.564 30.621 29.635 ? ? ? 4 THR_LL_DHG1 CB CB C 0 1 N N R 33.755 32.073 31.570 ? ? ? 5 THR_LL_DHG1 OG1 OG1 O -1 1 N N N 33.730 33.235 32.412 ? ? ? 6 THR_LL_DHG1 CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 ? ? ? 7 THR_LL_DHG1 H H H 0 1 N N N 36.104 32.716 32.606 ? ? ? 8 THR_LL_DHG1 HA HA H 0 1 N N N 34.842 30.763 32.878 ? ? ? 9 THR_LL_DHG1 HB HB H 0 1 N N N 33.792 32.367 30.495 ? ? ? 10 THR_LL_DHG1 HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 ? ? ? 11 THR_LL_DHG1 HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 ? ? ? 12 THR_LL_DHG1 HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 ? ? ? 13 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal THR_LL_DHG1 N CA SING N N 1 THR_LL_DHG1 N H SING N N 2 THR_LL_DHG1 CA C SING N N 3 THR_LL_DHG1 CA CB SING N N 4 THR_LL_DHG1 CA HA SING N N 5 THR_LL_DHG1 C O DOUB N N 6 THR_LL_DHG1 CB OG1 SING N N 7 THR_LL_DHG1 CB CG2 SING N N 8 THR_LL_DHG1 CB HB SING N N 9 THR_LL_DHG1 CG2 HG21 SING N N 10 THR_LL_DHG1 CG2 HG22 SING N N 11 THR_LL_DHG1 CG2 HG23 SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor THR_LL_DHG1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@H]([C@@H]([C-]=O)[NH-])[O-] THR_LL_DHG1 SMILES OpenEye/OEToolkits 1.4.2 CC(C([C-]=O)[NH-])[O-] # _pdbx_chem_comp_identifier.comp_id THR_LL_DHG1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2R,3S)-3-azanidyl-4-oxo-butan-2-olate # data_THR_LSN3 # _chem_comp.id THR_LSN3 _chem_comp.name "L-THREONINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 N O2" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 103.120 _chem_comp.one_letter_code T _chem_comp.three_letter_code THR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal THR_LSN3 N N N 1 1 N N N 36.241 32.034 31.861 ? ? ? 1 THR_LSN3 CA CA C 0 1 N N S 35.010 31.223 31.876 ? ? ? 2 THR_LSN3 C C C -1 1 N N N 35.213 30.209 30.769 ? ? ? 3 THR_LSN3 O O O 0 1 N N N 35.564 30.621 29.635 ? ? ? 4 THR_LSN3 CB CB C 0 1 N N R 33.755 32.073 31.570 ? ? ? 5 THR_LSN3 OG1 OG1 O 0 1 N N N 33.730 33.235 32.412 ? ? ? 6 THR_LSN3 CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 ? ? ? 7 THR_LSN3 HA HA H 0 1 N N N 34.842 30.763 32.878 ? ? ? 8 THR_LSN3 HB HB H 0 1 N N N 33.792 32.367 30.495 ? ? ? 9 THR_LSN3 HG1 HG1 H 0 1 N N N 32.959 33.757 32.224 ? ? ? 10 THR_LSN3 HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 ? ? ? 11 THR_LSN3 HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 ? ? ? 12 THR_LSN3 HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 ? ? ? 13 THR_LSN3 H1 H1 H 0 1 N N N 36.508 32.218 30.915 ? ? ? 14 THR_LSN3 H2 H2 H 0 1 N N N 36.076 32.899 32.334 ? ? ? 15 THR_LSN3 H3 H3 H 0 1 N N N 36.974 31.535 32.323 ? ? ? 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal THR_LSN3 N CA SING N N 1 THR_LSN3 CA C SING N N 2 THR_LSN3 CA CB SING N N 3 THR_LSN3 CA HA SING N N 4 THR_LSN3 C O DOUB N N 5 THR_LSN3 CB OG1 SING N N 6 THR_LSN3 CB CG2 SING N N 7 THR_LSN3 CB HB SING N N 8 THR_LSN3 OG1 HG1 SING N N 9 THR_LSN3 CG2 HG21 SING N N 10 THR_LSN3 CG2 HG22 SING N N 11 THR_LSN3 CG2 HG23 SING N N 12 THR_LSN3 H1 N SING N N 13 THR_LSN3 H2 N SING N N 14 THR_LSN3 H3 N SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor THR_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@H]([C@@H]([C-]=O)[NH3+])O THR_LSN3 SMILES OpenEye/OEToolkits 1.4.2 CC(C([C-]=O)[NH3+])O # _pdbx_chem_comp_identifier.comp_id THR_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S,3R)-3-hydroxy-1-oxo-butan-2-yl]azanium # data_THR_LSN3_DHG1 # _chem_comp.id THR_LSN3_DHG1 _chem_comp.name "L-THREONINE-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OG1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H8 N O2" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 102.112 _chem_comp.one_letter_code T _chem_comp.three_letter_code THR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal THR_LSN3_DHG1 N N N 1 1 N N N 36.241 32.034 31.861 ? ? ? 1 THR_LSN3_DHG1 CA CA C 0 1 N N S 35.010 31.223 31.876 ? ? ? 2 THR_LSN3_DHG1 C C C -1 1 N N N 35.213 30.209 30.769 ? ? ? 3 THR_LSN3_DHG1 O O O 0 1 N N N 35.564 30.621 29.635 ? ? ? 4 THR_LSN3_DHG1 CB CB C 0 1 N N R 33.755 32.073 31.570 ? ? ? 5 THR_LSN3_DHG1 OG1 OG1 O -1 1 N N N 33.730 33.235 32.412 ? ? ? 6 THR_LSN3_DHG1 CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 ? ? ? 7 THR_LSN3_DHG1 HA HA H 0 1 N N N 34.842 30.763 32.878 ? ? ? 8 THR_LSN3_DHG1 HB HB H 0 1 N N N 33.792 32.367 30.495 ? ? ? 9 THR_LSN3_DHG1 HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 ? ? ? 10 THR_LSN3_DHG1 HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 ? ? ? 11 THR_LSN3_DHG1 HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 ? ? ? 12 THR_LSN3_DHG1 H1 H1 H 0 1 N N N 36.508 32.218 30.915 ? ? ? 13 THR_LSN3_DHG1 H2 H2 H 0 1 N N N 36.076 32.899 32.334 ? ? ? 14 THR_LSN3_DHG1 H3 H3 H 0 1 N N N 36.974 31.535 32.323 ? ? ? 15 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal THR_LSN3_DHG1 N CA SING N N 1 THR_LSN3_DHG1 CA C SING N N 2 THR_LSN3_DHG1 CA CB SING N N 3 THR_LSN3_DHG1 CA HA SING N N 4 THR_LSN3_DHG1 C O DOUB N N 5 THR_LSN3_DHG1 CB OG1 SING N N 6 THR_LSN3_DHG1 CB CG2 SING N N 7 THR_LSN3_DHG1 CB HB SING N N 8 THR_LSN3_DHG1 CG2 HG21 SING N N 9 THR_LSN3_DHG1 CG2 HG22 SING N N 10 THR_LSN3_DHG1 CG2 HG23 SING N N 11 THR_LSN3_DHG1 H1 N SING N N 12 THR_LSN3_DHG1 H2 N SING N N 13 THR_LSN3_DHG1 H3 N SING N N 14 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor THR_LSN3_DHG1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 C[C@H]([C@@H]([C-]=O)[NH3+])[O-] THR_LSN3_DHG1 SMILES OpenEye/OEToolkits 1.4.2 CC(C([C-]=O)[NH3+])[O-] # _pdbx_chem_comp_identifier.comp_id THR_LSN3_DHG1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2R,3S)-3-azaniumyl-4-oxo-butan-2-olate # data_TRP # _chem_comp.id TRP _chem_comp.name TRYPTOPHAN _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 204.225 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TRP N N N 0 1 N N N 74.708 60.512 32.843 1.278 1.121 2.059 1 TRP CA CA C 0 1 N N S 74.400 61.735 32.114 -0.008 0.417 1.970 2 TRP C C C 0 1 N N N 73.588 61.411 30.840 -0.490 0.076 3.357 3 TRP O O O 0 1 N N N 72.939 62.292 30.277 0.308 -0.130 4.240 4 TRP CB CB C 0 1 N N N 75.684 62.473 31.706 0.168 -0.868 1.161 5 TRP CG CG C 0 1 Y N N 76.675 62.727 32.832 0.650 -0.526 -0.225 6 TRP CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 1.928 -0.418 -0.622 7 TRP CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 -0.186 -0.256 -1.396 8 TRP NE1 NE1 N 0 1 Y N N 78.403 62.494 34.247 1.978 -0.095 -1.951 9 TRP CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 0.701 0.014 -2.454 10 TRP CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 -1.564 -0.210 -1.615 11 TRP CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 0.190 0.314 -3.712 12 TRP CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 -2.044 0.086 -2.859 13 TRP CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 -1.173 0.348 -3.907 14 TRP OXT OXT O 0 1 N Y N 73.495 60.470 30.438 -1.806 0.001 3.610 15 TRP H H H 0 1 N N N 75.244 60.725 33.684 1.921 0.493 2.518 16 TRP HN2 HN2 H 0 1 N Y N 75.182 59.827 32.253 1.611 1.237 1.113 17 TRP HA HA H 0 1 N N N 73.801 62.387 32.790 -0.740 1.058 1.479 18 TRP HB2 1HB H 0 1 N N N 76.185 61.933 30.869 0.900 -1.509 1.652 19 TRP HB3 2HB H 0 1 N N N 75.429 63.431 31.197 -0.786 -1.390 1.095 20 TRP HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 2.789 -0.564 0.012 21 TRP HE1 HE1 H 0 1 N N N 79.240 62.110 34.685 2.791 0.036 -2.462 22 TRP HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 -2.248 -0.413 -0.804 23 TRP HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 0.860 0.521 -4.534 24 TRP HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 -3.110 0.116 -3.029 25 TRP HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 -1.567 0.582 -4.885 26 TRP HXT HXT H 0 1 N Y N 72.995 60.270 29.654 -2.115 -0.217 4.500 27 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TRP N CA SING N N 1 TRP N H SING N N 2 TRP N HN2 SING N N 3 TRP CA C SING N N 4 TRP CA CB SING N N 5 TRP CA HA SING N N 6 TRP C O DOUB N N 7 TRP C OXT SING N N 8 TRP CB CG SING N N 9 TRP CB HB2 SING N N 10 TRP CB HB3 SING N N 11 TRP CG CD1 DOUB Y N 12 TRP CG CD2 SING Y N 13 TRP CD1 NE1 SING Y N 14 TRP CD1 HD1 SING N N 15 TRP CD2 CE2 DOUB Y N 16 TRP CD2 CE3 SING Y N 17 TRP NE1 CE2 SING Y N 18 TRP NE1 HE1 SING N N 19 TRP CE2 CZ2 SING Y N 20 TRP CE3 CZ3 DOUB Y N 21 TRP CE3 HE3 SING N N 22 TRP CZ2 CH2 DOUB Y N 23 TRP CZ2 HZ2 SING N N 24 TRP CZ3 CH2 SING Y N 25 TRP CZ3 HZ3 SING N N 26 TRP CH2 HH2 SING N N 27 TRP OXT HXT SING N N 28 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TRP SMILES CACTVS 2.87 N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O TRP SMILES_CANONICAL CACTVS 2.87 NC(Cc1c[nH]c2ccccc12)C(O)=O TRP INCHI InChi 1 InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 TRP SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N TRP SMILES OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id TRP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid" # data_TRP_LEO2 # _chem_comp.id TRP_LEO2 _chem_comp.name "L-TRYPTOPHAN C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 202.209 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TRP_LEO2 N N N -1 1 N N N 74.708 60.512 32.843 ? ? ? 1 TRP_LEO2 CA CA C 0 1 N N S 74.400 61.735 32.114 ? ? ? 2 TRP_LEO2 C C C 0 1 N N N 73.588 61.411 30.840 ? ? ? 3 TRP_LEO2 O O O 0 1 N N N 72.939 62.292 30.277 ? ? ? 4 TRP_LEO2 CB CB C 0 1 N N N 75.684 62.473 31.706 ? ? ? 5 TRP_LEO2 CG CG C 0 1 Y N N 76.675 62.727 32.832 ? ? ? 6 TRP_LEO2 CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 ? ? ? 7 TRP_LEO2 CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 ? ? ? 8 TRP_LEO2 NE1 NE1 N 0 1 Y N N 78.403 62.494 34.247 ? ? ? 9 TRP_LEO2 CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 ? ? ? 10 TRP_LEO2 CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 ? ? ? 11 TRP_LEO2 CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 ? ? ? 12 TRP_LEO2 CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 ? ? ? 13 TRP_LEO2 CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 ? ? ? 14 TRP_LEO2 OXT OXT O -1 1 N Y N 73.495 60.470 30.438 ? ? ? 15 TRP_LEO2 H H H 0 1 N N N 75.244 60.725 33.684 ? ? ? 16 TRP_LEO2 HA HA H 0 1 N N N 73.801 62.387 32.790 ? ? ? 17 TRP_LEO2 HB2 1HB H 0 1 N N N 76.185 61.933 30.869 ? ? ? 18 TRP_LEO2 HB3 2HB H 0 1 N N N 75.429 63.431 31.197 ? ? ? 19 TRP_LEO2 HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 ? ? ? 20 TRP_LEO2 HE1 HE1 H 0 1 N N N 79.240 62.110 34.685 ? ? ? 21 TRP_LEO2 HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 ? ? ? 22 TRP_LEO2 HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 ? ? ? 23 TRP_LEO2 HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 ? ? ? 24 TRP_LEO2 HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 ? ? ? 25 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TRP_LEO2 N CA SING N N 1 TRP_LEO2 N H SING N N 2 TRP_LEO2 CA C SING N N 3 TRP_LEO2 CA CB SING N N 4 TRP_LEO2 CA HA SING N N 5 TRP_LEO2 C O DOUB N N 6 TRP_LEO2 C OXT SING N N 7 TRP_LEO2 CB CG SING N N 8 TRP_LEO2 CB HB2 SING N N 9 TRP_LEO2 CB HB3 SING N N 10 TRP_LEO2 CG CD1 DOUB Y N 11 TRP_LEO2 CG CD2 SING Y N 12 TRP_LEO2 CD1 NE1 SING Y N 13 TRP_LEO2 CD1 HD1 SING N N 14 TRP_LEO2 CD2 CE2 DOUB Y N 15 TRP_LEO2 CD2 CE3 SING Y N 16 TRP_LEO2 NE1 CE2 SING Y N 17 TRP_LEO2 NE1 HE1 SING N N 18 TRP_LEO2 CE2 CZ2 SING Y N 19 TRP_LEO2 CE3 CZ3 DOUB Y N 20 TRP_LEO2 CE3 HE3 SING N N 21 TRP_LEO2 CZ2 CH2 DOUB Y N 22 TRP_LEO2 CZ2 HZ2 SING N N 23 TRP_LEO2 CZ3 CH2 SING Y N 24 TRP_LEO2 CZ3 HZ3 SING N N 25 TRP_LEO2 CH2 HH2 SING N N 26 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TRP_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)[O-])[NH-] TRP_LEO2 SMILES OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id TRP_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-(1H-indol-3-yl)propanoate # data_TRP_LEO2_DHE1 # _chem_comp.id TRP_LEO2_DHE1 _chem_comp.name "L-TRYPTOPHAN-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NE1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H9 N2 O2" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 201.201 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TRP_LEO2_DHE1 N N N -1 1 N N N 74.708 60.512 32.843 ? ? ? 1 TRP_LEO2_DHE1 CA CA C 0 1 N N S 74.400 61.735 32.114 ? ? ? 2 TRP_LEO2_DHE1 C C C 0 1 N N N 73.588 61.411 30.840 ? ? ? 3 TRP_LEO2_DHE1 O O O 0 1 N N N 72.939 62.292 30.277 ? ? ? 4 TRP_LEO2_DHE1 CB CB C 0 1 N N N 75.684 62.473 31.706 ? ? ? 5 TRP_LEO2_DHE1 CG CG C 0 1 Y N N 76.675 62.727 32.832 ? ? ? 6 TRP_LEO2_DHE1 CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 ? ? ? 7 TRP_LEO2_DHE1 CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 ? ? ? 8 TRP_LEO2_DHE1 NE1 NE1 N -1 1 Y N N 78.403 62.494 34.247 ? ? ? 9 TRP_LEO2_DHE1 CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 ? ? ? 10 TRP_LEO2_DHE1 CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 ? ? ? 11 TRP_LEO2_DHE1 CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 ? ? ? 12 TRP_LEO2_DHE1 CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 ? ? ? 13 TRP_LEO2_DHE1 CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 ? ? ? 14 TRP_LEO2_DHE1 OXT OXT O -1 1 N Y N 73.495 60.470 30.438 ? ? ? 15 TRP_LEO2_DHE1 H H H 0 1 N N N 75.244 60.725 33.684 ? ? ? 16 TRP_LEO2_DHE1 HA HA H 0 1 N N N 73.801 62.387 32.790 ? ? ? 17 TRP_LEO2_DHE1 HB2 1HB H 0 1 N N N 76.185 61.933 30.869 ? ? ? 18 TRP_LEO2_DHE1 HB3 2HB H 0 1 N N N 75.429 63.431 31.197 ? ? ? 19 TRP_LEO2_DHE1 HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 ? ? ? 20 TRP_LEO2_DHE1 HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 ? ? ? 21 TRP_LEO2_DHE1 HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 ? ? ? 22 TRP_LEO2_DHE1 HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 ? ? ? 23 TRP_LEO2_DHE1 HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 ? ? ? 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TRP_LEO2_DHE1 N CA SING N N 1 TRP_LEO2_DHE1 N H SING N N 2 TRP_LEO2_DHE1 CA C SING N N 3 TRP_LEO2_DHE1 CA CB SING N N 4 TRP_LEO2_DHE1 CA HA SING N N 5 TRP_LEO2_DHE1 C O DOUB N N 6 TRP_LEO2_DHE1 C OXT SING N N 7 TRP_LEO2_DHE1 CB CG SING N N 8 TRP_LEO2_DHE1 CB HB2 SING N N 9 TRP_LEO2_DHE1 CB HB3 SING N N 10 TRP_LEO2_DHE1 CG CD1 DOUB Y N 11 TRP_LEO2_DHE1 CG CD2 SING Y N 12 TRP_LEO2_DHE1 CD1 NE1 SING Y N 13 TRP_LEO2_DHE1 CD1 HD1 SING N N 14 TRP_LEO2_DHE1 CD2 CE2 DOUB Y N 15 TRP_LEO2_DHE1 CD2 CE3 SING Y N 16 TRP_LEO2_DHE1 NE1 CE2 SING Y N 17 TRP_LEO2_DHE1 CE2 CZ2 SING Y N 18 TRP_LEO2_DHE1 CE3 CZ3 DOUB Y N 19 TRP_LEO2_DHE1 CE3 HE3 SING N N 20 TRP_LEO2_DHE1 CZ2 CH2 DOUB Y N 21 TRP_LEO2_DHE1 CZ2 HZ2 SING N N 22 TRP_LEO2_DHE1 CZ3 CH2 SING Y N 23 TRP_LEO2_DHE1 CZ3 HZ3 SING N N 24 TRP_LEO2_DHE1 CH2 HH2 SING N N 25 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TRP_LEO2_DHE1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[n-]2)C[C@@H](C(=O)[O-])[NH-] TRP_LEO2_DHE1 SMILES OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[n-]2)CC(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id TRP_LEO2_DHE1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-indol-3-yl-propanoate # data_TRP_LEO2H # _chem_comp.id TRP_LEO2H _chem_comp.name "L-TRYPTOPHAN C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H11 N2 O2" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 203.217 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TRP_LEO2H N N N -1 1 N N N 74.708 60.512 32.843 ? ? ? 1 TRP_LEO2H CA CA C 0 1 N N S 74.400 61.735 32.114 ? ? ? 2 TRP_LEO2H C C C 0 1 N N N 73.588 61.411 30.840 ? ? ? 3 TRP_LEO2H O O O 0 1 N N N 72.939 62.292 30.277 ? ? ? 4 TRP_LEO2H CB CB C 0 1 N N N 75.684 62.473 31.706 ? ? ? 5 TRP_LEO2H CG CG C 0 1 Y N N 76.675 62.727 32.832 ? ? ? 6 TRP_LEO2H CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 ? ? ? 7 TRP_LEO2H CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 ? ? ? 8 TRP_LEO2H NE1 NE1 N 0 1 Y N N 78.403 62.494 34.247 ? ? ? 9 TRP_LEO2H CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 ? ? ? 10 TRP_LEO2H CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 ? ? ? 11 TRP_LEO2H CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 ? ? ? 12 TRP_LEO2H CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 ? ? ? 13 TRP_LEO2H CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 ? ? ? 14 TRP_LEO2H OXT OXT O 0 1 N Y N 73.495 60.470 30.438 ? ? ? 15 TRP_LEO2H H H H 0 1 N N N 75.244 60.725 33.684 ? ? ? 16 TRP_LEO2H HA HA H 0 1 N N N 73.801 62.387 32.790 ? ? ? 17 TRP_LEO2H HB2 1HB H 0 1 N N N 76.185 61.933 30.869 ? ? ? 18 TRP_LEO2H HB3 2HB H 0 1 N N N 75.429 63.431 31.197 ? ? ? 19 TRP_LEO2H HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 ? ? ? 20 TRP_LEO2H HE1 HE1 H 0 1 N N N 79.240 62.110 34.685 ? ? ? 21 TRP_LEO2H HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 ? ? ? 22 TRP_LEO2H HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 ? ? ? 23 TRP_LEO2H HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 ? ? ? 24 TRP_LEO2H HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 ? ? ? 25 TRP_LEO2H HXT HXT H 0 1 N Y N 72.995 60.270 29.654 ? ? ? 26 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TRP_LEO2H N CA SING N N 1 TRP_LEO2H N H SING N N 2 TRP_LEO2H CA C SING N N 3 TRP_LEO2H CA CB SING N N 4 TRP_LEO2H CA HA SING N N 5 TRP_LEO2H C O DOUB N N 6 TRP_LEO2H C OXT SING N N 7 TRP_LEO2H CB CG SING N N 8 TRP_LEO2H CB HB2 SING N N 9 TRP_LEO2H CB HB3 SING N N 10 TRP_LEO2H CG CD1 DOUB Y N 11 TRP_LEO2H CG CD2 SING Y N 12 TRP_LEO2H CD1 NE1 SING Y N 13 TRP_LEO2H CD1 HD1 SING N N 14 TRP_LEO2H CD2 CE2 DOUB Y N 15 TRP_LEO2H CD2 CE3 SING Y N 16 TRP_LEO2H NE1 CE2 SING Y N 17 TRP_LEO2H NE1 HE1 SING N N 18 TRP_LEO2H CE2 CZ2 SING Y N 19 TRP_LEO2H CE3 CZ3 DOUB Y N 20 TRP_LEO2H CE3 HE3 SING N N 21 TRP_LEO2H CZ2 CH2 DOUB Y N 22 TRP_LEO2H CZ2 HZ2 SING N N 23 TRP_LEO2H CZ3 CH2 SING Y N 24 TRP_LEO2H CZ3 HZ3 SING N N 25 TRP_LEO2H CH2 HH2 SING N N 26 TRP_LEO2H OXT HXT SING N N 27 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TRP_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)[NH-] TRP_LEO2H SMILES OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id TRP_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanide # data_TRP_LEO2H_DHE1 # _chem_comp.id TRP_LEO2H_DHE1 _chem_comp.name "L-TRYPTOPHAN-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NE1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 202.209 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TRP_LEO2H_DHE1 N N N -1 1 N N N 74.708 60.512 32.843 ? ? ? 1 TRP_LEO2H_DHE1 CA CA C 0 1 N N S 74.400 61.735 32.114 ? ? ? 2 TRP_LEO2H_DHE1 C C C 0 1 N N N 73.588 61.411 30.840 ? ? ? 3 TRP_LEO2H_DHE1 O O O 0 1 N N N 72.939 62.292 30.277 ? ? ? 4 TRP_LEO2H_DHE1 CB CB C 0 1 N N N 75.684 62.473 31.706 ? ? ? 5 TRP_LEO2H_DHE1 CG CG C 0 1 Y N N 76.675 62.727 32.832 ? ? ? 6 TRP_LEO2H_DHE1 CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 ? ? ? 7 TRP_LEO2H_DHE1 CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 ? ? ? 8 TRP_LEO2H_DHE1 NE1 NE1 N -1 1 Y N N 78.403 62.494 34.247 ? ? ? 9 TRP_LEO2H_DHE1 CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 ? ? ? 10 TRP_LEO2H_DHE1 CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 ? ? ? 11 TRP_LEO2H_DHE1 CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 ? ? ? 12 TRP_LEO2H_DHE1 CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 ? ? ? 13 TRP_LEO2H_DHE1 CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 ? ? ? 14 TRP_LEO2H_DHE1 OXT OXT O 0 1 N Y N 73.495 60.470 30.438 ? ? ? 15 TRP_LEO2H_DHE1 H H H 0 1 N N N 75.244 60.725 33.684 ? ? ? 16 TRP_LEO2H_DHE1 HA HA H 0 1 N N N 73.801 62.387 32.790 ? ? ? 17 TRP_LEO2H_DHE1 HB2 1HB H 0 1 N N N 76.185 61.933 30.869 ? ? ? 18 TRP_LEO2H_DHE1 HB3 2HB H 0 1 N N N 75.429 63.431 31.197 ? ? ? 19 TRP_LEO2H_DHE1 HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 ? ? ? 20 TRP_LEO2H_DHE1 HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 ? ? ? 21 TRP_LEO2H_DHE1 HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 ? ? ? 22 TRP_LEO2H_DHE1 HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 ? ? ? 23 TRP_LEO2H_DHE1 HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 ? ? ? 24 TRP_LEO2H_DHE1 HXT HXT H 0 1 N Y N 72.995 60.270 29.654 ? ? ? 25 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TRP_LEO2H_DHE1 N CA SING N N 1 TRP_LEO2H_DHE1 N H SING N N 2 TRP_LEO2H_DHE1 CA C SING N N 3 TRP_LEO2H_DHE1 CA CB SING N N 4 TRP_LEO2H_DHE1 CA HA SING N N 5 TRP_LEO2H_DHE1 C O DOUB N N 6 TRP_LEO2H_DHE1 C OXT SING N N 7 TRP_LEO2H_DHE1 CB CG SING N N 8 TRP_LEO2H_DHE1 CB HB2 SING N N 9 TRP_LEO2H_DHE1 CB HB3 SING N N 10 TRP_LEO2H_DHE1 CG CD1 DOUB Y N 11 TRP_LEO2H_DHE1 CG CD2 SING Y N 12 TRP_LEO2H_DHE1 CD1 NE1 SING Y N 13 TRP_LEO2H_DHE1 CD1 HD1 SING N N 14 TRP_LEO2H_DHE1 CD2 CE2 DOUB Y N 15 TRP_LEO2H_DHE1 CD2 CE3 SING Y N 16 TRP_LEO2H_DHE1 NE1 CE2 SING Y N 17 TRP_LEO2H_DHE1 CE2 CZ2 SING Y N 18 TRP_LEO2H_DHE1 CE3 CZ3 DOUB Y N 19 TRP_LEO2H_DHE1 CE3 HE3 SING N N 20 TRP_LEO2H_DHE1 CZ2 CH2 DOUB Y N 21 TRP_LEO2H_DHE1 CZ2 HZ2 SING N N 22 TRP_LEO2H_DHE1 CZ3 CH2 SING Y N 23 TRP_LEO2H_DHE1 CZ3 HZ3 SING N N 24 TRP_LEO2H_DHE1 CH2 HH2 SING N N 25 TRP_LEO2H_DHE1 OXT HXT SING N N 26 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TRP_LEO2H_DHE1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[n-]2)C[C@@H](C(=O)O)[NH-] TRP_LEO2H_DHE1 SMILES OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[n-]2)CC(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id TRP_LEO2H_DHE1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxy-2-indol-3-yl-ethyl]azanide # data_TRP_LFOH # _chem_comp.id TRP_LFOH _chem_comp.name "L-TRYPTOPHAN FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 204.225 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TRP_LFOH N N N 0 1 N N N 74.708 60.512 32.843 ? ? ? 1 TRP_LFOH CA CA C 0 1 N N S 74.400 61.735 32.114 ? ? ? 2 TRP_LFOH C C C 0 1 N N N 73.588 61.411 30.840 ? ? ? 3 TRP_LFOH O O O 0 1 N N N 72.939 62.292 30.277 ? ? ? 4 TRP_LFOH CB CB C 0 1 N N N 75.684 62.473 31.706 ? ? ? 5 TRP_LFOH CG CG C 0 1 Y N N 76.675 62.727 32.832 ? ? ? 6 TRP_LFOH CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 ? ? ? 7 TRP_LFOH CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 ? ? ? 8 TRP_LFOH NE1 NE1 N 0 1 Y N N 78.403 62.494 34.247 ? ? ? 9 TRP_LFOH CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 ? ? ? 10 TRP_LFOH CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 ? ? ? 11 TRP_LFOH CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 ? ? ? 12 TRP_LFOH CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 ? ? ? 13 TRP_LFOH CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 ? ? ? 14 TRP_LFOH OXT OXT O 0 1 N Y N 73.495 60.470 30.438 ? ? ? 15 TRP_LFOH HA HA H 0 1 N N N 73.801 62.387 32.790 ? ? ? 16 TRP_LFOH HB2 1HB H 0 1 N N N 76.185 61.933 30.869 ? ? ? 17 TRP_LFOH HB3 2HB H 0 1 N N N 75.429 63.431 31.197 ? ? ? 18 TRP_LFOH HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 ? ? ? 19 TRP_LFOH HE1 HE1 H 0 1 N N N 79.240 62.110 34.685 ? ? ? 20 TRP_LFOH HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 ? ? ? 21 TRP_LFOH HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 ? ? ? 22 TRP_LFOH HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 ? ? ? 23 TRP_LFOH HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 ? ? ? 24 TRP_LFOH HXT HXT H 0 1 N Y N 72.995 60.270 29.654 ? ? ? 25 TRP_LFOH H1 H1 H 0 1 N N N 74.779 59.749 32.200 ? ? ? 26 TRP_LFOH H2 H2 H 0 1 N N N 75.577 60.622 33.326 ? ? ? 27 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TRP_LFOH N CA SING N N 1 TRP_LFOH CA C SING N N 2 TRP_LFOH CA CB SING N N 3 TRP_LFOH CA HA SING N N 4 TRP_LFOH C O DOUB N N 5 TRP_LFOH C OXT SING N N 6 TRP_LFOH CB CG SING N N 7 TRP_LFOH CB HB2 SING N N 8 TRP_LFOH CB HB3 SING N N 9 TRP_LFOH CG CD1 DOUB Y N 10 TRP_LFOH CG CD2 SING Y N 11 TRP_LFOH CD1 NE1 SING Y N 12 TRP_LFOH CD1 HD1 SING N N 13 TRP_LFOH CD2 CE2 DOUB Y N 14 TRP_LFOH CD2 CE3 SING Y N 15 TRP_LFOH NE1 CE2 SING Y N 16 TRP_LFOH NE1 HE1 SING N N 17 TRP_LFOH CE2 CZ2 SING Y N 18 TRP_LFOH CE3 CZ3 DOUB Y N 19 TRP_LFOH CE3 HE3 SING N N 20 TRP_LFOH CZ2 CH2 DOUB Y N 21 TRP_LFOH CZ2 HZ2 SING N N 22 TRP_LFOH CZ3 CH2 SING Y N 23 TRP_LFOH CZ3 HZ3 SING N N 24 TRP_LFOH CH2 HH2 SING N N 25 TRP_LFOH OXT HXT SING N N 26 TRP_LFOH H1 N SING N N 27 TRP_LFOH H2 N SING N N 28 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TRP_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N TRP_LFOH SMILES OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id TRP_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid" # data_TRP_LFOH_DHE1 # _chem_comp.id TRP_LFOH_DHE1 _chem_comp.name "L-TRYPTOPHAN-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED NE1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H11 N2 O2" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 203.217 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TRP_LFOH_DHE1 N N N 0 1 N N N 74.708 60.512 32.843 ? ? ? 1 TRP_LFOH_DHE1 CA CA C 0 1 N N S 74.400 61.735 32.114 ? ? ? 2 TRP_LFOH_DHE1 C C C 0 1 N N N 73.588 61.411 30.840 ? ? ? 3 TRP_LFOH_DHE1 O O O 0 1 N N N 72.939 62.292 30.277 ? ? ? 4 TRP_LFOH_DHE1 CB CB C 0 1 N N N 75.684 62.473 31.706 ? ? ? 5 TRP_LFOH_DHE1 CG CG C 0 1 Y N N 76.675 62.727 32.832 ? ? ? 6 TRP_LFOH_DHE1 CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 ? ? ? 7 TRP_LFOH_DHE1 CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 ? ? ? 8 TRP_LFOH_DHE1 NE1 NE1 N -1 1 Y N N 78.403 62.494 34.247 ? ? ? 9 TRP_LFOH_DHE1 CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 ? ? ? 10 TRP_LFOH_DHE1 CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 ? ? ? 11 TRP_LFOH_DHE1 CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 ? ? ? 12 TRP_LFOH_DHE1 CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 ? ? ? 13 TRP_LFOH_DHE1 CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 ? ? ? 14 TRP_LFOH_DHE1 OXT OXT O 0 1 N Y N 73.495 60.470 30.438 ? ? ? 15 TRP_LFOH_DHE1 HA HA H 0 1 N N N 73.801 62.387 32.790 ? ? ? 16 TRP_LFOH_DHE1 HB2 1HB H 0 1 N N N 76.185 61.933 30.869 ? ? ? 17 TRP_LFOH_DHE1 HB3 2HB H 0 1 N N N 75.429 63.431 31.197 ? ? ? 18 TRP_LFOH_DHE1 HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 ? ? ? 19 TRP_LFOH_DHE1 HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 ? ? ? 20 TRP_LFOH_DHE1 HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 ? ? ? 21 TRP_LFOH_DHE1 HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 ? ? ? 22 TRP_LFOH_DHE1 HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 ? ? ? 23 TRP_LFOH_DHE1 HXT HXT H 0 1 N Y N 72.995 60.270 29.654 ? ? ? 24 TRP_LFOH_DHE1 H1 H1 H 0 1 N N N 74.779 59.749 32.200 ? ? ? 25 TRP_LFOH_DHE1 H2 H2 H 0 1 N N N 75.577 60.622 33.326 ? ? ? 26 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TRP_LFOH_DHE1 N CA SING N N 1 TRP_LFOH_DHE1 CA C SING N N 2 TRP_LFOH_DHE1 CA CB SING N N 3 TRP_LFOH_DHE1 CA HA SING N N 4 TRP_LFOH_DHE1 C O DOUB N N 5 TRP_LFOH_DHE1 C OXT SING N N 6 TRP_LFOH_DHE1 CB CG SING N N 7 TRP_LFOH_DHE1 CB HB2 SING N N 8 TRP_LFOH_DHE1 CB HB3 SING N N 9 TRP_LFOH_DHE1 CG CD1 DOUB Y N 10 TRP_LFOH_DHE1 CG CD2 SING Y N 11 TRP_LFOH_DHE1 CD1 NE1 SING Y N 12 TRP_LFOH_DHE1 CD1 HD1 SING N N 13 TRP_LFOH_DHE1 CD2 CE2 DOUB Y N 14 TRP_LFOH_DHE1 CD2 CE3 SING Y N 15 TRP_LFOH_DHE1 NE1 CE2 SING Y N 16 TRP_LFOH_DHE1 CE2 CZ2 SING Y N 17 TRP_LFOH_DHE1 CE3 CZ3 DOUB Y N 18 TRP_LFOH_DHE1 CE3 HE3 SING N N 19 TRP_LFOH_DHE1 CZ2 CH2 DOUB Y N 20 TRP_LFOH_DHE1 CZ2 HZ2 SING N N 21 TRP_LFOH_DHE1 CZ3 CH2 SING Y N 22 TRP_LFOH_DHE1 CZ3 HZ3 SING N N 23 TRP_LFOH_DHE1 CH2 HH2 SING N N 24 TRP_LFOH_DHE1 OXT HXT SING N N 25 TRP_LFOH_DHE1 H1 N SING N N 26 TRP_LFOH_DHE1 H2 N SING N N 27 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TRP_LFOH_DHE1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[n-]2)C[C@@H](C(=O)O)N TRP_LFOH_DHE1 SMILES OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[n-]2)CC(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id TRP_LFOH_DHE1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-indol-3-yl-propanoic acid" # data_TRP_LFZW # _chem_comp.id TRP_LFZW _chem_comp.name "L-TRYPTOPHAN FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 204.225 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TRP_LFZW N N N 1 1 N N N 74.708 60.512 32.843 ? ? ? 1 TRP_LFZW CA CA C 0 1 N N S 74.400 61.735 32.114 ? ? ? 2 TRP_LFZW C C C 0 1 N N N 73.588 61.411 30.840 ? ? ? 3 TRP_LFZW O O O 0 1 N N N 72.939 62.292 30.277 ? ? ? 4 TRP_LFZW CB CB C 0 1 N N N 75.684 62.473 31.706 ? ? ? 5 TRP_LFZW CG CG C 0 1 Y N N 76.675 62.727 32.832 ? ? ? 6 TRP_LFZW CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 ? ? ? 7 TRP_LFZW CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 ? ? ? 8 TRP_LFZW NE1 NE1 N 0 1 Y N N 78.403 62.494 34.247 ? ? ? 9 TRP_LFZW CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 ? ? ? 10 TRP_LFZW CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 ? ? ? 11 TRP_LFZW CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 ? ? ? 12 TRP_LFZW CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 ? ? ? 13 TRP_LFZW CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 ? ? ? 14 TRP_LFZW OXT OXT O -1 1 N Y N 73.495 60.470 30.438 ? ? ? 15 TRP_LFZW HA HA H 0 1 N N N 73.801 62.387 32.790 ? ? ? 16 TRP_LFZW HB2 1HB H 0 1 N N N 76.185 61.933 30.869 ? ? ? 17 TRP_LFZW HB3 2HB H 0 1 N N N 75.429 63.431 31.197 ? ? ? 18 TRP_LFZW HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 ? ? ? 19 TRP_LFZW HE1 HE1 H 0 1 N N N 79.240 62.110 34.685 ? ? ? 20 TRP_LFZW HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 ? ? ? 21 TRP_LFZW HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 ? ? ? 22 TRP_LFZW HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 ? ? ? 23 TRP_LFZW HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 ? ? ? 24 TRP_LFZW H1 H1 H 0 1 N N N 74.779 59.749 32.200 ? ? ? 25 TRP_LFZW H2 H2 H 0 1 N N N 75.577 60.622 33.326 ? ? ? 26 TRP_LFZW H3 H3 H 0 1 N N N 73.980 60.325 33.503 ? ? ? 27 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TRP_LFZW N CA SING N N 1 TRP_LFZW CA C SING N N 2 TRP_LFZW CA CB SING N N 3 TRP_LFZW CA HA SING N N 4 TRP_LFZW C O DOUB N N 5 TRP_LFZW C OXT SING N N 6 TRP_LFZW CB CG SING N N 7 TRP_LFZW CB HB2 SING N N 8 TRP_LFZW CB HB3 SING N N 9 TRP_LFZW CG CD1 DOUB Y N 10 TRP_LFZW CG CD2 SING Y N 11 TRP_LFZW CD1 NE1 SING Y N 12 TRP_LFZW CD1 HD1 SING N N 13 TRP_LFZW CD2 CE2 DOUB Y N 14 TRP_LFZW CD2 CE3 SING Y N 15 TRP_LFZW NE1 CE2 SING Y N 16 TRP_LFZW NE1 HE1 SING N N 17 TRP_LFZW CE2 CZ2 SING Y N 18 TRP_LFZW CE3 CZ3 DOUB Y N 19 TRP_LFZW CE3 HE3 SING N N 20 TRP_LFZW CZ2 CH2 DOUB Y N 21 TRP_LFZW CZ2 HZ2 SING N N 22 TRP_LFZW CZ3 CH2 SING Y N 23 TRP_LFZW CZ3 HZ3 SING N N 24 TRP_LFZW CH2 HH2 SING N N 25 TRP_LFZW H1 N SING N N 26 TRP_LFZW H2 N SING N N 27 TRP_LFZW H3 N SING N N 28 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TRP_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)[O-])[NH3+] TRP_LFZW SMILES OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id TRP_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate # data_TRP_LFZW_DHE1 # _chem_comp.id TRP_LFZW_DHE1 _chem_comp.name "L-TRYPTOPHAN-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED NE1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H11 N2 O2" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 203.217 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TRP_LFZW_DHE1 N N N 1 1 N N N 74.708 60.512 32.843 ? ? ? 1 TRP_LFZW_DHE1 CA CA C 0 1 N N S 74.400 61.735 32.114 ? ? ? 2 TRP_LFZW_DHE1 C C C 0 1 N N N 73.588 61.411 30.840 ? ? ? 3 TRP_LFZW_DHE1 O O O 0 1 N N N 72.939 62.292 30.277 ? ? ? 4 TRP_LFZW_DHE1 CB CB C 0 1 N N N 75.684 62.473 31.706 ? ? ? 5 TRP_LFZW_DHE1 CG CG C 0 1 Y N N 76.675 62.727 32.832 ? ? ? 6 TRP_LFZW_DHE1 CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 ? ? ? 7 TRP_LFZW_DHE1 CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 ? ? ? 8 TRP_LFZW_DHE1 NE1 NE1 N -1 1 Y N N 78.403 62.494 34.247 ? ? ? 9 TRP_LFZW_DHE1 CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 ? ? ? 10 TRP_LFZW_DHE1 CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 ? ? ? 11 TRP_LFZW_DHE1 CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 ? ? ? 12 TRP_LFZW_DHE1 CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 ? ? ? 13 TRP_LFZW_DHE1 CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 ? ? ? 14 TRP_LFZW_DHE1 OXT OXT O -1 1 N Y N 73.495 60.470 30.438 ? ? ? 15 TRP_LFZW_DHE1 HA HA H 0 1 N N N 73.801 62.387 32.790 ? ? ? 16 TRP_LFZW_DHE1 HB2 1HB H 0 1 N N N 76.185 61.933 30.869 ? ? ? 17 TRP_LFZW_DHE1 HB3 2HB H 0 1 N N N 75.429 63.431 31.197 ? ? ? 18 TRP_LFZW_DHE1 HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 ? ? ? 19 TRP_LFZW_DHE1 HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 ? ? ? 20 TRP_LFZW_DHE1 HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 ? ? ? 21 TRP_LFZW_DHE1 HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 ? ? ? 22 TRP_LFZW_DHE1 HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 ? ? ? 23 TRP_LFZW_DHE1 H1 H1 H 0 1 N N N 74.779 59.749 32.200 ? ? ? 24 TRP_LFZW_DHE1 H2 H2 H 0 1 N N N 75.577 60.622 33.326 ? ? ? 25 TRP_LFZW_DHE1 H3 H3 H 0 1 N N N 73.980 60.325 33.503 ? ? ? 26 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TRP_LFZW_DHE1 N CA SING N N 1 TRP_LFZW_DHE1 CA C SING N N 2 TRP_LFZW_DHE1 CA CB SING N N 3 TRP_LFZW_DHE1 CA HA SING N N 4 TRP_LFZW_DHE1 C O DOUB N N 5 TRP_LFZW_DHE1 C OXT SING N N 6 TRP_LFZW_DHE1 CB CG SING N N 7 TRP_LFZW_DHE1 CB HB2 SING N N 8 TRP_LFZW_DHE1 CB HB3 SING N N 9 TRP_LFZW_DHE1 CG CD1 DOUB Y N 10 TRP_LFZW_DHE1 CG CD2 SING Y N 11 TRP_LFZW_DHE1 CD1 NE1 SING Y N 12 TRP_LFZW_DHE1 CD1 HD1 SING N N 13 TRP_LFZW_DHE1 CD2 CE2 DOUB Y N 14 TRP_LFZW_DHE1 CD2 CE3 SING Y N 15 TRP_LFZW_DHE1 NE1 CE2 SING Y N 16 TRP_LFZW_DHE1 CE2 CZ2 SING Y N 17 TRP_LFZW_DHE1 CE3 CZ3 DOUB Y N 18 TRP_LFZW_DHE1 CE3 HE3 SING N N 19 TRP_LFZW_DHE1 CZ2 CH2 DOUB Y N 20 TRP_LFZW_DHE1 CZ2 HZ2 SING N N 21 TRP_LFZW_DHE1 CZ3 CH2 SING Y N 22 TRP_LFZW_DHE1 CZ3 HZ3 SING N N 23 TRP_LFZW_DHE1 CH2 HH2 SING N N 24 TRP_LFZW_DHE1 H1 N SING N N 25 TRP_LFZW_DHE1 H2 N SING N N 26 TRP_LFZW_DHE1 H3 N SING N N 27 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TRP_LFZW_DHE1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[n-]2)C[C@@H](C(=O)[O-])[NH3+] TRP_LFZW_DHE1 SMILES OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[n-]2)CC(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id TRP_LFZW_DHE1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-indol-3-yl-propanoate # data_TRP_LL # _chem_comp.id TRP_LL _chem_comp.name "L-TRYPTOPHAN - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 186.210 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TRP_LL N N N -1 1 N N N 74.708 60.512 32.843 ? ? ? 1 TRP_LL CA CA C 0 1 N N S 74.400 61.735 32.114 ? ? ? 2 TRP_LL C C C -1 1 N N N 73.588 61.411 30.840 ? ? ? 3 TRP_LL O O O 0 1 N N N 72.939 62.292 30.277 ? ? ? 4 TRP_LL CB CB C 0 1 N N N 75.684 62.473 31.706 ? ? ? 5 TRP_LL CG CG C 0 1 Y N N 76.675 62.727 32.832 ? ? ? 6 TRP_LL CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 ? ? ? 7 TRP_LL CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 ? ? ? 8 TRP_LL NE1 NE1 N 0 1 Y N N 78.403 62.494 34.247 ? ? ? 9 TRP_LL CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 ? ? ? 10 TRP_LL CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 ? ? ? 11 TRP_LL CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 ? ? ? 12 TRP_LL CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 ? ? ? 13 TRP_LL CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 ? ? ? 14 TRP_LL H H H 0 1 N N N 75.244 60.725 33.684 ? ? ? 15 TRP_LL HA HA H 0 1 N N N 73.801 62.387 32.790 ? ? ? 16 TRP_LL HB2 1HB H 0 1 N N N 76.185 61.933 30.869 ? ? ? 17 TRP_LL HB3 2HB H 0 1 N N N 75.429 63.431 31.197 ? ? ? 18 TRP_LL HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 ? ? ? 19 TRP_LL HE1 HE1 H 0 1 N N N 79.240 62.110 34.685 ? ? ? 20 TRP_LL HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 ? ? ? 21 TRP_LL HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 ? ? ? 22 TRP_LL HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 ? ? ? 23 TRP_LL HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 ? ? ? 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TRP_LL N CA SING N N 1 TRP_LL N H SING N N 2 TRP_LL CA C SING N N 3 TRP_LL CA CB SING N N 4 TRP_LL CA HA SING N N 5 TRP_LL C O DOUB N N 6 TRP_LL CB CG SING N N 7 TRP_LL CB HB2 SING N N 8 TRP_LL CB HB3 SING N N 9 TRP_LL CG CD1 DOUB Y N 10 TRP_LL CG CD2 SING Y N 11 TRP_LL CD1 NE1 SING Y N 12 TRP_LL CD1 HD1 SING N N 13 TRP_LL CD2 CE2 DOUB Y N 14 TRP_LL CD2 CE3 SING Y N 15 TRP_LL NE1 CE2 SING Y N 16 TRP_LL NE1 HE1 SING N N 17 TRP_LL CE2 CZ2 SING Y N 18 TRP_LL CE3 CZ3 DOUB Y N 19 TRP_LL CE3 HE3 SING N N 20 TRP_LL CZ2 CH2 DOUB Y N 21 TRP_LL CZ2 HZ2 SING N N 22 TRP_LL CZ3 CH2 SING Y N 23 TRP_LL CZ3 HZ3 SING N N 24 TRP_LL CH2 HH2 SING N N 25 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TRP_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)C[C@@H]([C-]=O)[NH-] TRP_LL SMILES OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)CC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id TRP_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-(1H-indol-3-yl)-3-oxo-propan-2-yl]azanide # data_TRP_LL_DHE1 # _chem_comp.id TRP_LL_DHE1 _chem_comp.name "L-TRYPTOPHAN-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NE1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H9 N2 O" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 185.202 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TRP_LL_DHE1 N N N -1 1 N N N 74.708 60.512 32.843 ? ? ? 1 TRP_LL_DHE1 CA CA C 0 1 N N S 74.400 61.735 32.114 ? ? ? 2 TRP_LL_DHE1 C C C -1 1 N N N 73.588 61.411 30.840 ? ? ? 3 TRP_LL_DHE1 O O O 0 1 N N N 72.939 62.292 30.277 ? ? ? 4 TRP_LL_DHE1 CB CB C 0 1 N N N 75.684 62.473 31.706 ? ? ? 5 TRP_LL_DHE1 CG CG C 0 1 Y N N 76.675 62.727 32.832 ? ? ? 6 TRP_LL_DHE1 CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 ? ? ? 7 TRP_LL_DHE1 CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 ? ? ? 8 TRP_LL_DHE1 NE1 NE1 N -1 1 Y N N 78.403 62.494 34.247 ? ? ? 9 TRP_LL_DHE1 CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 ? ? ? 10 TRP_LL_DHE1 CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 ? ? ? 11 TRP_LL_DHE1 CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 ? ? ? 12 TRP_LL_DHE1 CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 ? ? ? 13 TRP_LL_DHE1 CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 ? ? ? 14 TRP_LL_DHE1 H H H 0 1 N N N 75.244 60.725 33.684 ? ? ? 15 TRP_LL_DHE1 HA HA H 0 1 N N N 73.801 62.387 32.790 ? ? ? 16 TRP_LL_DHE1 HB2 1HB H 0 1 N N N 76.185 61.933 30.869 ? ? ? 17 TRP_LL_DHE1 HB3 2HB H 0 1 N N N 75.429 63.431 31.197 ? ? ? 18 TRP_LL_DHE1 HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 ? ? ? 19 TRP_LL_DHE1 HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 ? ? ? 20 TRP_LL_DHE1 HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 ? ? ? 21 TRP_LL_DHE1 HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 ? ? ? 22 TRP_LL_DHE1 HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 ? ? ? 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TRP_LL_DHE1 N CA SING N N 1 TRP_LL_DHE1 N H SING N N 2 TRP_LL_DHE1 CA C SING N N 3 TRP_LL_DHE1 CA CB SING N N 4 TRP_LL_DHE1 CA HA SING N N 5 TRP_LL_DHE1 C O DOUB N N 6 TRP_LL_DHE1 CB CG SING N N 7 TRP_LL_DHE1 CB HB2 SING N N 8 TRP_LL_DHE1 CB HB3 SING N N 9 TRP_LL_DHE1 CG CD1 DOUB Y N 10 TRP_LL_DHE1 CG CD2 SING Y N 11 TRP_LL_DHE1 CD1 NE1 SING Y N 12 TRP_LL_DHE1 CD1 HD1 SING N N 13 TRP_LL_DHE1 CD2 CE2 DOUB Y N 14 TRP_LL_DHE1 CD2 CE3 SING Y N 15 TRP_LL_DHE1 NE1 CE2 SING Y N 16 TRP_LL_DHE1 CE2 CZ2 SING Y N 17 TRP_LL_DHE1 CE3 CZ3 DOUB Y N 18 TRP_LL_DHE1 CE3 HE3 SING N N 19 TRP_LL_DHE1 CZ2 CH2 DOUB Y N 20 TRP_LL_DHE1 CZ2 HZ2 SING N N 21 TRP_LL_DHE1 CZ3 CH2 SING Y N 22 TRP_LL_DHE1 CZ3 HZ3 SING N N 23 TRP_LL_DHE1 CH2 HH2 SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TRP_LL_DHE1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[n-]2)C[C@@H]([C-]=O)[NH-] TRP_LL_DHE1 SMILES OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[n-]2)CC([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id TRP_LL_DHE1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-indol-3-yl-3-oxo-propan-2-yl]azanide # data_TRP_LSN3 # _chem_comp.id TRP_LSN3 _chem_comp.name "L-TRYPTOPHAN N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 188.226 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TRP_LSN3 N N N 1 1 N N N 74.708 60.512 32.843 ? ? ? 1 TRP_LSN3 CA CA C 0 1 N N S 74.400 61.735 32.114 ? ? ? 2 TRP_LSN3 C C C -1 1 N N N 73.588 61.411 30.840 ? ? ? 3 TRP_LSN3 O O O 0 1 N N N 72.939 62.292 30.277 ? ? ? 4 TRP_LSN3 CB CB C 0 1 N N N 75.684 62.473 31.706 ? ? ? 5 TRP_LSN3 CG CG C 0 1 Y N N 76.675 62.727 32.832 ? ? ? 6 TRP_LSN3 CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 ? ? ? 7 TRP_LSN3 CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 ? ? ? 8 TRP_LSN3 NE1 NE1 N 0 1 Y N N 78.403 62.494 34.247 ? ? ? 9 TRP_LSN3 CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 ? ? ? 10 TRP_LSN3 CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 ? ? ? 11 TRP_LSN3 CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 ? ? ? 12 TRP_LSN3 CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 ? ? ? 13 TRP_LSN3 CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 ? ? ? 14 TRP_LSN3 HA HA H 0 1 N N N 73.801 62.387 32.790 ? ? ? 15 TRP_LSN3 HB2 1HB H 0 1 N N N 76.185 61.933 30.869 ? ? ? 16 TRP_LSN3 HB3 2HB H 0 1 N N N 75.429 63.431 31.197 ? ? ? 17 TRP_LSN3 HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 ? ? ? 18 TRP_LSN3 HE1 HE1 H 0 1 N N N 79.240 62.110 34.685 ? ? ? 19 TRP_LSN3 HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 ? ? ? 20 TRP_LSN3 HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 ? ? ? 21 TRP_LSN3 HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 ? ? ? 22 TRP_LSN3 HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 ? ? ? 23 TRP_LSN3 H1 H1 H 0 1 N N N 74.779 59.749 32.200 ? ? ? 24 TRP_LSN3 H2 H2 H 0 1 N N N 75.577 60.622 33.326 ? ? ? 25 TRP_LSN3 H3 H3 H 0 1 N N N 73.980 60.325 33.503 ? ? ? 26 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TRP_LSN3 N CA SING N N 1 TRP_LSN3 CA C SING N N 2 TRP_LSN3 CA CB SING N N 3 TRP_LSN3 CA HA SING N N 4 TRP_LSN3 C O DOUB N N 5 TRP_LSN3 CB CG SING N N 6 TRP_LSN3 CB HB2 SING N N 7 TRP_LSN3 CB HB3 SING N N 8 TRP_LSN3 CG CD1 DOUB Y N 9 TRP_LSN3 CG CD2 SING Y N 10 TRP_LSN3 CD1 NE1 SING Y N 11 TRP_LSN3 CD1 HD1 SING N N 12 TRP_LSN3 CD2 CE2 DOUB Y N 13 TRP_LSN3 CD2 CE3 SING Y N 14 TRP_LSN3 NE1 CE2 SING Y N 15 TRP_LSN3 NE1 HE1 SING N N 16 TRP_LSN3 CE2 CZ2 SING Y N 17 TRP_LSN3 CE3 CZ3 DOUB Y N 18 TRP_LSN3 CE3 HE3 SING N N 19 TRP_LSN3 CZ2 CH2 DOUB Y N 20 TRP_LSN3 CZ2 HZ2 SING N N 21 TRP_LSN3 CZ3 CH2 SING Y N 22 TRP_LSN3 CZ3 HZ3 SING N N 23 TRP_LSN3 CH2 HH2 SING N N 24 TRP_LSN3 H1 N SING N N 25 TRP_LSN3 H2 N SING N N 26 TRP_LSN3 H3 N SING N N 27 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TRP_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)C[C@@H]([C-]=O)[NH3+] TRP_LSN3 SMILES OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[nH]2)CC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id TRP_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-(1H-indol-3-yl)-3-oxo-propan-2-yl]azanium # data_TRP_LSN3_DHE1 # _chem_comp.id TRP_LSN3_DHE1 _chem_comp.name "L-TRYPTOPHAN-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED NE1" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C11 H11 N2 O" _chem_comp.mon_nstd_parent_comp_id TRP _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 187.218 _chem_comp.one_letter_code W _chem_comp.three_letter_code TRP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TRP_LSN3_DHE1 N N N 1 1 N N N 74.708 60.512 32.843 ? ? ? 1 TRP_LSN3_DHE1 CA CA C 0 1 N N S 74.400 61.735 32.114 ? ? ? 2 TRP_LSN3_DHE1 C C C -1 1 N N N 73.588 61.411 30.840 ? ? ? 3 TRP_LSN3_DHE1 O O O 0 1 N N N 72.939 62.292 30.277 ? ? ? 4 TRP_LSN3_DHE1 CB CB C 0 1 N N N 75.684 62.473 31.706 ? ? ? 5 TRP_LSN3_DHE1 CG CG C 0 1 Y N N 76.675 62.727 32.832 ? ? ? 6 TRP_LSN3_DHE1 CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 ? ? ? 7 TRP_LSN3_DHE1 CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 ? ? ? 8 TRP_LSN3_DHE1 NE1 NE1 N -1 1 Y N N 78.403 62.494 34.247 ? ? ? 9 TRP_LSN3_DHE1 CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 ? ? ? 10 TRP_LSN3_DHE1 CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 ? ? ? 11 TRP_LSN3_DHE1 CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 ? ? ? 12 TRP_LSN3_DHE1 CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 ? ? ? 13 TRP_LSN3_DHE1 CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 ? ? ? 14 TRP_LSN3_DHE1 HA HA H 0 1 N N N 73.801 62.387 32.790 ? ? ? 15 TRP_LSN3_DHE1 HB2 1HB H 0 1 N N N 76.185 61.933 30.869 ? ? ? 16 TRP_LSN3_DHE1 HB3 2HB H 0 1 N N N 75.429 63.431 31.197 ? ? ? 17 TRP_LSN3_DHE1 HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 ? ? ? 18 TRP_LSN3_DHE1 HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 ? ? ? 19 TRP_LSN3_DHE1 HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 ? ? ? 20 TRP_LSN3_DHE1 HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 ? ? ? 21 TRP_LSN3_DHE1 HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 ? ? ? 22 TRP_LSN3_DHE1 H1 H1 H 0 1 N N N 74.779 59.749 32.200 ? ? ? 23 TRP_LSN3_DHE1 H2 H2 H 0 1 N N N 75.577 60.622 33.326 ? ? ? 24 TRP_LSN3_DHE1 H3 H3 H 0 1 N N N 73.980 60.325 33.503 ? ? ? 25 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TRP_LSN3_DHE1 N CA SING N N 1 TRP_LSN3_DHE1 CA C SING N N 2 TRP_LSN3_DHE1 CA CB SING N N 3 TRP_LSN3_DHE1 CA HA SING N N 4 TRP_LSN3_DHE1 C O DOUB N N 5 TRP_LSN3_DHE1 CB CG SING N N 6 TRP_LSN3_DHE1 CB HB2 SING N N 7 TRP_LSN3_DHE1 CB HB3 SING N N 8 TRP_LSN3_DHE1 CG CD1 DOUB Y N 9 TRP_LSN3_DHE1 CG CD2 SING Y N 10 TRP_LSN3_DHE1 CD1 NE1 SING Y N 11 TRP_LSN3_DHE1 CD1 HD1 SING N N 12 TRP_LSN3_DHE1 CD2 CE2 DOUB Y N 13 TRP_LSN3_DHE1 CD2 CE3 SING Y N 14 TRP_LSN3_DHE1 NE1 CE2 SING Y N 15 TRP_LSN3_DHE1 CE2 CZ2 SING Y N 16 TRP_LSN3_DHE1 CE3 CZ3 DOUB Y N 17 TRP_LSN3_DHE1 CE3 HE3 SING N N 18 TRP_LSN3_DHE1 CZ2 CH2 DOUB Y N 19 TRP_LSN3_DHE1 CZ2 HZ2 SING N N 20 TRP_LSN3_DHE1 CZ3 CH2 SING Y N 21 TRP_LSN3_DHE1 CZ3 HZ3 SING N N 22 TRP_LSN3_DHE1 CH2 HH2 SING N N 23 TRP_LSN3_DHE1 H1 N SING N N 24 TRP_LSN3_DHE1 H2 N SING N N 25 TRP_LSN3_DHE1 H3 N SING N N 26 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TRP_LSN3_DHE1 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[n-]2)C[C@@H]([C-]=O)[NH3+] TRP_LSN3_DHE1 SMILES OpenEye/OEToolkits 1.4.2 c1ccc2c(c1)c(c[n-]2)CC([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id TRP_LSN3_DHE1 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-indol-3-yl-3-oxo-propan-2-yl]azanium # data_TYR # _chem_comp.id TYR _chem_comp.name TYROSINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 181.189 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TYR N N N 0 1 N N N 5.005 5.256 15.563 1.320 0.952 1.428 1 TYR CA CA C 0 1 N N S 5.326 6.328 16.507 -0.018 0.429 1.734 2 TYR C C C 0 1 N N N 4.742 7.680 16.116 -0.103 0.094 3.201 3 TYR O O O 0 1 N N N 4.185 8.411 16.947 0.886 -0.254 3.799 4 TYR CB CB C 0 1 N N N 6.836 6.389 16.756 -0.274 -0.831 0.907 5 TYR CG CG C 0 1 Y N N 7.377 5.438 17.795 -0.189 -0.496 -0.559 6 TYR CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 1.022 -0.589 -1.219 7 TYR CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 -1.324 -0.102 -1.244 8 TYR CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 1.103 -0.282 -2.563 9 TYR CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 -1.247 0.210 -2.587 10 TYR CZ CZ C 0 1 Y N N 8.439 3.756 19.805 -0.032 0.118 -3.252 11 TYR OH OH O 0 1 N N N 8.954 2.936 20.781 0.044 0.420 -4.574 12 TYR OXT OXT O 0 1 N Y N 4.840 8.051 14.829 -1.279 0.184 3.842 13 TYR H H H 0 1 N N N 5.621 4.925 15.064 1.977 0.225 1.669 14 TYR HN2 HN2 H 0 1 N Y N 5.288 5.511 14.617 1.365 1.063 0.426 15 TYR HA HA H 0 1 N N N 4.913 6.081 17.361 -0.767 1.183 1.489 16 TYR HB2 1HB H 0 1 N N N 7.289 6.213 15.916 0.473 -1.585 1.152 17 TYR HB3 2HB H 0 1 N N N 7.063 7.294 17.023 -1.268 -1.219 1.134 18 TYR HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 1.905 -0.902 -0.683 19 TYR HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 -2.269 -0.031 -0.727 20 TYR HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 2.049 -0.354 -3.078 21 TYR HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 -2.132 0.523 -3.121 22 TYR HH HH H 0 1 N N N 8.500 3.001 21.460 -0.123 -0.399 -5.059 23 TYR HXT HXT H 0 1 N Y N 4.475 8.893 14.585 -1.333 -0.030 4.784 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TYR N CA SING N N 1 TYR N H SING N N 2 TYR N HN2 SING N N 3 TYR CA C SING N N 4 TYR CA CB SING N N 5 TYR CA HA SING N N 6 TYR C O DOUB N N 7 TYR C OXT SING N N 8 TYR CB CG SING N N 9 TYR CB HB2 SING N N 10 TYR CB HB3 SING N N 11 TYR CG CD1 DOUB Y N 12 TYR CG CD2 SING Y N 13 TYR CD1 CE1 SING Y N 14 TYR CD1 HD1 SING N N 15 TYR CD2 CE2 DOUB Y N 16 TYR CD2 HD2 SING N N 17 TYR CE1 CZ DOUB Y N 18 TYR CE1 HE1 SING N N 19 TYR CE2 CZ SING Y N 20 TYR CE2 HE2 SING N N 21 TYR CZ OH SING N N 22 TYR OH HH SING N N 23 TYR OXT HXT SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TYR SMILES CACTVS 2.87 N[C@@H](Cc1ccc(O)cc1)C(O)=O TYR SMILES_CANONICAL CACTVS 2.87 NC(Cc1ccc(O)cc1)C(O)=O TYR INCHI InChi 1 InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 TYR SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1cc(ccc1C[C@@H](C(=O)O)N)O TYR SMILES OpenEye/OEToolkits 1.4.2 c1cc(ccc1CC(C(=O)O)N)O # _pdbx_chem_comp_identifier.comp_id TYR _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid" # data_TYR_LEO2 # _chem_comp.id TYR_LEO2 _chem_comp.name "L-TYROSINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H9 N O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 179.173 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TYR_LEO2 N N N -1 1 N N N 5.005 5.256 15.563 ? ? ? 1 TYR_LEO2 CA CA C 0 1 N N S 5.326 6.328 16.507 ? ? ? 2 TYR_LEO2 C C C 0 1 N N N 4.742 7.680 16.116 ? ? ? 3 TYR_LEO2 O O O 0 1 N N N 4.185 8.411 16.947 ? ? ? 4 TYR_LEO2 CB CB C 0 1 N N N 6.836 6.389 16.756 ? ? ? 5 TYR_LEO2 CG CG C 0 1 Y N N 7.377 5.438 17.795 ? ? ? 6 TYR_LEO2 CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 ? ? ? 7 TYR_LEO2 CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 ? ? ? 8 TYR_LEO2 CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 ? ? ? 9 TYR_LEO2 CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 ? ? ? 10 TYR_LEO2 CZ CZ C 0 1 Y N N 8.439 3.756 19.805 ? ? ? 11 TYR_LEO2 OH OH O 0 1 N N N 8.954 2.936 20.781 ? ? ? 12 TYR_LEO2 OXT OXT O -1 1 N Y N 4.840 8.051 14.829 ? ? ? 13 TYR_LEO2 H H H 0 1 N N N 5.621 4.925 15.064 ? ? ? 14 TYR_LEO2 HA HA H 0 1 N N N 4.913 6.081 17.361 ? ? ? 15 TYR_LEO2 HB2 1HB H 0 1 N N N 7.289 6.213 15.916 ? ? ? 16 TYR_LEO2 HB3 2HB H 0 1 N N N 7.063 7.294 17.023 ? ? ? 17 TYR_LEO2 HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 ? ? ? 18 TYR_LEO2 HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 ? ? ? 19 TYR_LEO2 HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 ? ? ? 20 TYR_LEO2 HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 ? ? ? 21 TYR_LEO2 HH HH H 0 1 N N N 8.500 3.001 21.460 ? ? ? 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TYR_LEO2 N CA SING N N 1 TYR_LEO2 N H SING N N 2 TYR_LEO2 CA C SING N N 3 TYR_LEO2 CA CB SING N N 4 TYR_LEO2 CA HA SING N N 5 TYR_LEO2 C O DOUB N N 6 TYR_LEO2 C OXT SING N N 7 TYR_LEO2 CB CG SING N N 8 TYR_LEO2 CB HB2 SING N N 9 TYR_LEO2 CB HB3 SING N N 10 TYR_LEO2 CG CD1 DOUB Y N 11 TYR_LEO2 CG CD2 SING Y N 12 TYR_LEO2 CD1 CE1 SING Y N 13 TYR_LEO2 CD1 HD1 SING N N 14 TYR_LEO2 CD2 CE2 DOUB Y N 15 TYR_LEO2 CD2 HD2 SING N N 16 TYR_LEO2 CE1 CZ DOUB Y N 17 TYR_LEO2 CE1 HE1 SING N N 18 TYR_LEO2 CE2 CZ SING Y N 19 TYR_LEO2 CE2 HE2 SING N N 20 TYR_LEO2 CZ OH SING N N 21 TYR_LEO2 OH HH SING N N 22 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TYR_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1cc(ccc1C[C@@H](C(=O)[O-])[NH-])O TYR_LEO2 SMILES OpenEye/OEToolkits 1.4.2 c1cc(ccc1CC(C(=O)[O-])[NH-])O # _pdbx_chem_comp_identifier.comp_id TYR_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-(4-hydroxyphenyl)propanoate # data_TYR_LEO2_DHH # _chem_comp.id TYR_LEO2_DHH _chem_comp.name "L-TYROSINE-C-TERMINAL DEPROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OH" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H8 N O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 178.165 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TYR_LEO2_DHH N N N -1 1 N N N 5.005 5.256 15.563 ? ? ? 1 TYR_LEO2_DHH CA CA C 0 1 N N S 5.326 6.328 16.507 ? ? ? 2 TYR_LEO2_DHH C C C 0 1 N N N 4.742 7.680 16.116 ? ? ? 3 TYR_LEO2_DHH O O O 0 1 N N N 4.185 8.411 16.947 ? ? ? 4 TYR_LEO2_DHH CB CB C 0 1 N N N 6.836 6.389 16.756 ? ? ? 5 TYR_LEO2_DHH CG CG C 0 1 Y N N 7.377 5.438 17.795 ? ? ? 6 TYR_LEO2_DHH CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 ? ? ? 7 TYR_LEO2_DHH CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 ? ? ? 8 TYR_LEO2_DHH CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 ? ? ? 9 TYR_LEO2_DHH CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 ? ? ? 10 TYR_LEO2_DHH CZ CZ C 0 1 Y N N 8.439 3.756 19.805 ? ? ? 11 TYR_LEO2_DHH OH OH O -1 1 N N N 8.954 2.936 20.781 ? ? ? 12 TYR_LEO2_DHH OXT OXT O -1 1 N Y N 4.840 8.051 14.829 ? ? ? 13 TYR_LEO2_DHH H H H 0 1 N N N 5.621 4.925 15.064 ? ? ? 14 TYR_LEO2_DHH HA HA H 0 1 N N N 4.913 6.081 17.361 ? ? ? 15 TYR_LEO2_DHH HB2 1HB H 0 1 N N N 7.289 6.213 15.916 ? ? ? 16 TYR_LEO2_DHH HB3 2HB H 0 1 N N N 7.063 7.294 17.023 ? ? ? 17 TYR_LEO2_DHH HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 ? ? ? 18 TYR_LEO2_DHH HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 ? ? ? 19 TYR_LEO2_DHH HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 ? ? ? 20 TYR_LEO2_DHH HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 ? ? ? 21 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TYR_LEO2_DHH N CA SING N N 1 TYR_LEO2_DHH N H SING N N 2 TYR_LEO2_DHH CA C SING N N 3 TYR_LEO2_DHH CA CB SING N N 4 TYR_LEO2_DHH CA HA SING N N 5 TYR_LEO2_DHH C O DOUB N N 6 TYR_LEO2_DHH C OXT SING N N 7 TYR_LEO2_DHH CB CG SING N N 8 TYR_LEO2_DHH CB HB2 SING N N 9 TYR_LEO2_DHH CB HB3 SING N N 10 TYR_LEO2_DHH CG CD1 DOUB Y N 11 TYR_LEO2_DHH CG CD2 SING Y N 12 TYR_LEO2_DHH CD1 CE1 SING Y N 13 TYR_LEO2_DHH CD1 HD1 SING N N 14 TYR_LEO2_DHH CD2 CE2 DOUB Y N 15 TYR_LEO2_DHH CD2 HD2 SING N N 16 TYR_LEO2_DHH CE1 CZ DOUB Y N 17 TYR_LEO2_DHH CE1 HE1 SING N N 18 TYR_LEO2_DHH CE2 CZ SING Y N 19 TYR_LEO2_DHH CE2 HE2 SING N N 20 TYR_LEO2_DHH CZ OH SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TYR_LEO2_DHH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1cc(ccc1C[C@@H](C(=O)[O-])[NH-])[O-] TYR_LEO2_DHH SMILES OpenEye/OEToolkits 1.4.2 c1cc(ccc1CC(C(=O)[O-])[NH-])[O-] # _pdbx_chem_comp_identifier.comp_id TYR_LEO2_DHH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-(4-oxidophenyl)propanoate # data_TYR_LEO2H # _chem_comp.id TYR_LEO2H _chem_comp.name "L-TYROSINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 N O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 180.181 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TYR_LEO2H N N N -1 1 N N N 5.005 5.256 15.563 ? ? ? 1 TYR_LEO2H CA CA C 0 1 N N S 5.326 6.328 16.507 ? ? ? 2 TYR_LEO2H C C C 0 1 N N N 4.742 7.680 16.116 ? ? ? 3 TYR_LEO2H O O O 0 1 N N N 4.185 8.411 16.947 ? ? ? 4 TYR_LEO2H CB CB C 0 1 N N N 6.836 6.389 16.756 ? ? ? 5 TYR_LEO2H CG CG C 0 1 Y N N 7.377 5.438 17.795 ? ? ? 6 TYR_LEO2H CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 ? ? ? 7 TYR_LEO2H CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 ? ? ? 8 TYR_LEO2H CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 ? ? ? 9 TYR_LEO2H CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 ? ? ? 10 TYR_LEO2H CZ CZ C 0 1 Y N N 8.439 3.756 19.805 ? ? ? 11 TYR_LEO2H OH OH O 0 1 N N N 8.954 2.936 20.781 ? ? ? 12 TYR_LEO2H OXT OXT O 0 1 N Y N 4.840 8.051 14.829 ? ? ? 13 TYR_LEO2H H H H 0 1 N N N 5.621 4.925 15.064 ? ? ? 14 TYR_LEO2H HA HA H 0 1 N N N 4.913 6.081 17.361 ? ? ? 15 TYR_LEO2H HB2 1HB H 0 1 N N N 7.289 6.213 15.916 ? ? ? 16 TYR_LEO2H HB3 2HB H 0 1 N N N 7.063 7.294 17.023 ? ? ? 17 TYR_LEO2H HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 ? ? ? 18 TYR_LEO2H HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 ? ? ? 19 TYR_LEO2H HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 ? ? ? 20 TYR_LEO2H HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 ? ? ? 21 TYR_LEO2H HH HH H 0 1 N N N 8.500 3.001 21.460 ? ? ? 22 TYR_LEO2H HXT HXT H 0 1 N Y N 4.475 8.893 14.585 ? ? ? 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TYR_LEO2H N CA SING N N 1 TYR_LEO2H N H SING N N 2 TYR_LEO2H CA C SING N N 3 TYR_LEO2H CA CB SING N N 4 TYR_LEO2H CA HA SING N N 5 TYR_LEO2H C O DOUB N N 6 TYR_LEO2H C OXT SING N N 7 TYR_LEO2H CB CG SING N N 8 TYR_LEO2H CB HB2 SING N N 9 TYR_LEO2H CB HB3 SING N N 10 TYR_LEO2H CG CD1 DOUB Y N 11 TYR_LEO2H CG CD2 SING Y N 12 TYR_LEO2H CD1 CE1 SING Y N 13 TYR_LEO2H CD1 HD1 SING N N 14 TYR_LEO2H CD2 CE2 DOUB Y N 15 TYR_LEO2H CD2 HD2 SING N N 16 TYR_LEO2H CE1 CZ DOUB Y N 17 TYR_LEO2H CE1 HE1 SING N N 18 TYR_LEO2H CE2 CZ SING Y N 19 TYR_LEO2H CE2 HE2 SING N N 20 TYR_LEO2H CZ OH SING N N 21 TYR_LEO2H OH HH SING N N 22 TYR_LEO2H OXT HXT SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TYR_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1cc(ccc1C[C@@H](C(=O)O)[NH-])O TYR_LEO2H SMILES OpenEye/OEToolkits 1.4.2 c1cc(ccc1CC(C(=O)O)[NH-])O # _pdbx_chem_comp_identifier.comp_id TYR_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]azanide # data_TYR_LEO2H_DHH # _chem_comp.id TYR_LEO2H_DHH _chem_comp.name "L-TYROSINE-C-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OH" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H9 N O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 179.173 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TYR_LEO2H_DHH N N N -1 1 N N N 5.005 5.256 15.563 ? ? ? 1 TYR_LEO2H_DHH CA CA C 0 1 N N S 5.326 6.328 16.507 ? ? ? 2 TYR_LEO2H_DHH C C C 0 1 N N N 4.742 7.680 16.116 ? ? ? 3 TYR_LEO2H_DHH O O O 0 1 N N N 4.185 8.411 16.947 ? ? ? 4 TYR_LEO2H_DHH CB CB C 0 1 N N N 6.836 6.389 16.756 ? ? ? 5 TYR_LEO2H_DHH CG CG C 0 1 Y N N 7.377 5.438 17.795 ? ? ? 6 TYR_LEO2H_DHH CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 ? ? ? 7 TYR_LEO2H_DHH CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 ? ? ? 8 TYR_LEO2H_DHH CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 ? ? ? 9 TYR_LEO2H_DHH CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 ? ? ? 10 TYR_LEO2H_DHH CZ CZ C 0 1 Y N N 8.439 3.756 19.805 ? ? ? 11 TYR_LEO2H_DHH OH OH O -1 1 N N N 8.954 2.936 20.781 ? ? ? 12 TYR_LEO2H_DHH OXT OXT O 0 1 N Y N 4.840 8.051 14.829 ? ? ? 13 TYR_LEO2H_DHH H H H 0 1 N N N 5.621 4.925 15.064 ? ? ? 14 TYR_LEO2H_DHH HA HA H 0 1 N N N 4.913 6.081 17.361 ? ? ? 15 TYR_LEO2H_DHH HB2 1HB H 0 1 N N N 7.289 6.213 15.916 ? ? ? 16 TYR_LEO2H_DHH HB3 2HB H 0 1 N N N 7.063 7.294 17.023 ? ? ? 17 TYR_LEO2H_DHH HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 ? ? ? 18 TYR_LEO2H_DHH HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 ? ? ? 19 TYR_LEO2H_DHH HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 ? ? ? 20 TYR_LEO2H_DHH HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 ? ? ? 21 TYR_LEO2H_DHH HXT HXT H 0 1 N Y N 4.475 8.893 14.585 ? ? ? 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TYR_LEO2H_DHH N CA SING N N 1 TYR_LEO2H_DHH N H SING N N 2 TYR_LEO2H_DHH CA C SING N N 3 TYR_LEO2H_DHH CA CB SING N N 4 TYR_LEO2H_DHH CA HA SING N N 5 TYR_LEO2H_DHH C O DOUB N N 6 TYR_LEO2H_DHH C OXT SING N N 7 TYR_LEO2H_DHH CB CG SING N N 8 TYR_LEO2H_DHH CB HB2 SING N N 9 TYR_LEO2H_DHH CB HB3 SING N N 10 TYR_LEO2H_DHH CG CD1 DOUB Y N 11 TYR_LEO2H_DHH CG CD2 SING Y N 12 TYR_LEO2H_DHH CD1 CE1 SING Y N 13 TYR_LEO2H_DHH CD1 HD1 SING N N 14 TYR_LEO2H_DHH CD2 CE2 DOUB Y N 15 TYR_LEO2H_DHH CD2 HD2 SING N N 16 TYR_LEO2H_DHH CE1 CZ DOUB Y N 17 TYR_LEO2H_DHH CE1 HE1 SING N N 18 TYR_LEO2H_DHH CE2 CZ SING Y N 19 TYR_LEO2H_DHH CE2 HE2 SING N N 20 TYR_LEO2H_DHH CZ OH SING N N 21 TYR_LEO2H_DHH OXT HXT SING N N 22 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TYR_LEO2H_DHH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1cc(ccc1C[C@@H](C(=O)O)[NH-])[O-] TYR_LEO2H_DHH SMILES OpenEye/OEToolkits 1.4.2 c1cc(ccc1CC(C(=O)O)[NH-])[O-] # _pdbx_chem_comp_identifier.comp_id TYR_LEO2H_DHH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier 4-[(2S)-2-azanidyl-2-carboxy-ethyl]phenolate # data_TYR_LFOH # _chem_comp.id TYR_LFOH _chem_comp.name "L-TYROSINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 181.189 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TYR_LFOH N N N 0 1 N N N 5.005 5.256 15.563 ? ? ? 1 TYR_LFOH CA CA C 0 1 N N S 5.326 6.328 16.507 ? ? ? 2 TYR_LFOH C C C 0 1 N N N 4.742 7.680 16.116 ? ? ? 3 TYR_LFOH O O O 0 1 N N N 4.185 8.411 16.947 ? ? ? 4 TYR_LFOH CB CB C 0 1 N N N 6.836 6.389 16.756 ? ? ? 5 TYR_LFOH CG CG C 0 1 Y N N 7.377 5.438 17.795 ? ? ? 6 TYR_LFOH CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 ? ? ? 7 TYR_LFOH CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 ? ? ? 8 TYR_LFOH CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 ? ? ? 9 TYR_LFOH CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 ? ? ? 10 TYR_LFOH CZ CZ C 0 1 Y N N 8.439 3.756 19.805 ? ? ? 11 TYR_LFOH OH OH O 0 1 N N N 8.954 2.936 20.781 ? ? ? 12 TYR_LFOH OXT OXT O 0 1 N Y N 4.840 8.051 14.829 ? ? ? 13 TYR_LFOH HA HA H 0 1 N N N 4.913 6.081 17.361 ? ? ? 14 TYR_LFOH HB2 1HB H 0 1 N N N 7.289 6.213 15.916 ? ? ? 15 TYR_LFOH HB3 2HB H 0 1 N N N 7.063 7.294 17.023 ? ? ? 16 TYR_LFOH HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 ? ? ? 17 TYR_LFOH HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 ? ? ? 18 TYR_LFOH HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 ? ? ? 19 TYR_LFOH HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 ? ? ? 20 TYR_LFOH HH HH H 0 1 N N N 8.500 3.001 21.460 ? ? ? 21 TYR_LFOH HXT HXT H 0 1 N Y N 4.475 8.893 14.585 ? ? ? 22 TYR_LFOH H1 H1 H 0 1 N N N 4.932 5.635 14.640 ? ? ? 23 TYR_LFOH H2 H2 H 0 1 N N N 5.729 4.566 15.584 ? ? ? 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TYR_LFOH N CA SING N N 1 TYR_LFOH CA C SING N N 2 TYR_LFOH CA CB SING N N 3 TYR_LFOH CA HA SING N N 4 TYR_LFOH C O DOUB N N 5 TYR_LFOH C OXT SING N N 6 TYR_LFOH CB CG SING N N 7 TYR_LFOH CB HB2 SING N N 8 TYR_LFOH CB HB3 SING N N 9 TYR_LFOH CG CD1 DOUB Y N 10 TYR_LFOH CG CD2 SING Y N 11 TYR_LFOH CD1 CE1 SING Y N 12 TYR_LFOH CD1 HD1 SING N N 13 TYR_LFOH CD2 CE2 DOUB Y N 14 TYR_LFOH CD2 HD2 SING N N 15 TYR_LFOH CE1 CZ DOUB Y N 16 TYR_LFOH CE1 HE1 SING N N 17 TYR_LFOH CE2 CZ SING Y N 18 TYR_LFOH CE2 HE2 SING N N 19 TYR_LFOH CZ OH SING N N 20 TYR_LFOH OH HH SING N N 21 TYR_LFOH OXT HXT SING N N 22 TYR_LFOH H1 N SING N N 23 TYR_LFOH H2 N SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TYR_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1cc(ccc1C[C@@H](C(=O)O)N)O TYR_LFOH SMILES OpenEye/OEToolkits 1.4.2 c1cc(ccc1CC(C(=O)O)N)O # _pdbx_chem_comp_identifier.comp_id TYR_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid" # data_TYR_LFOH_DHH # _chem_comp.id TYR_LFOH_DHH _chem_comp.name "L-TYROSINE-FREE NEUTRAL/WITH SIDE CHAIN DEPROTONATED OH" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 N O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 180.181 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TYR_LFOH_DHH N N N 0 1 N N N 5.005 5.256 15.563 ? ? ? 1 TYR_LFOH_DHH CA CA C 0 1 N N S 5.326 6.328 16.507 ? ? ? 2 TYR_LFOH_DHH C C C 0 1 N N N 4.742 7.680 16.116 ? ? ? 3 TYR_LFOH_DHH O O O 0 1 N N N 4.185 8.411 16.947 ? ? ? 4 TYR_LFOH_DHH CB CB C 0 1 N N N 6.836 6.389 16.756 ? ? ? 5 TYR_LFOH_DHH CG CG C 0 1 Y N N 7.377 5.438 17.795 ? ? ? 6 TYR_LFOH_DHH CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 ? ? ? 7 TYR_LFOH_DHH CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 ? ? ? 8 TYR_LFOH_DHH CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 ? ? ? 9 TYR_LFOH_DHH CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 ? ? ? 10 TYR_LFOH_DHH CZ CZ C 0 1 Y N N 8.439 3.756 19.805 ? ? ? 11 TYR_LFOH_DHH OH OH O -1 1 N N N 8.954 2.936 20.781 ? ? ? 12 TYR_LFOH_DHH OXT OXT O 0 1 N Y N 4.840 8.051 14.829 ? ? ? 13 TYR_LFOH_DHH HA HA H 0 1 N N N 4.913 6.081 17.361 ? ? ? 14 TYR_LFOH_DHH HB2 1HB H 0 1 N N N 7.289 6.213 15.916 ? ? ? 15 TYR_LFOH_DHH HB3 2HB H 0 1 N N N 7.063 7.294 17.023 ? ? ? 16 TYR_LFOH_DHH HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 ? ? ? 17 TYR_LFOH_DHH HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 ? ? ? 18 TYR_LFOH_DHH HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 ? ? ? 19 TYR_LFOH_DHH HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 ? ? ? 20 TYR_LFOH_DHH HXT HXT H 0 1 N Y N 4.475 8.893 14.585 ? ? ? 21 TYR_LFOH_DHH H1 H1 H 0 1 N N N 4.932 5.635 14.640 ? ? ? 22 TYR_LFOH_DHH H2 H2 H 0 1 N N N 5.729 4.566 15.584 ? ? ? 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TYR_LFOH_DHH N CA SING N N 1 TYR_LFOH_DHH CA C SING N N 2 TYR_LFOH_DHH CA CB SING N N 3 TYR_LFOH_DHH CA HA SING N N 4 TYR_LFOH_DHH C O DOUB N N 5 TYR_LFOH_DHH C OXT SING N N 6 TYR_LFOH_DHH CB CG SING N N 7 TYR_LFOH_DHH CB HB2 SING N N 8 TYR_LFOH_DHH CB HB3 SING N N 9 TYR_LFOH_DHH CG CD1 DOUB Y N 10 TYR_LFOH_DHH CG CD2 SING Y N 11 TYR_LFOH_DHH CD1 CE1 SING Y N 12 TYR_LFOH_DHH CD1 HD1 SING N N 13 TYR_LFOH_DHH CD2 CE2 DOUB Y N 14 TYR_LFOH_DHH CD2 HD2 SING N N 15 TYR_LFOH_DHH CE1 CZ DOUB Y N 16 TYR_LFOH_DHH CE1 HE1 SING N N 17 TYR_LFOH_DHH CE2 CZ SING Y N 18 TYR_LFOH_DHH CE2 HE2 SING N N 19 TYR_LFOH_DHH CZ OH SING N N 20 TYR_LFOH_DHH OXT HXT SING N N 21 TYR_LFOH_DHH H1 N SING N N 22 TYR_LFOH_DHH H2 N SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TYR_LFOH_DHH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1cc(ccc1C[C@@H](C(=O)O)N)[O-] TYR_LFOH_DHH SMILES OpenEye/OEToolkits 1.4.2 c1cc(ccc1CC(C(=O)O)N)[O-] # _pdbx_chem_comp_identifier.comp_id TYR_LFOH_DHH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier 4-[(2S)-2-amino-2-carboxy-ethyl]phenolate # data_TYR_LFZW # _chem_comp.id TYR_LFZW _chem_comp.name "L-TYROSINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 181.189 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TYR_LFZW N N N 1 1 N N N 5.005 5.256 15.563 ? ? ? 1 TYR_LFZW CA CA C 0 1 N N S 5.326 6.328 16.507 ? ? ? 2 TYR_LFZW C C C 0 1 N N N 4.742 7.680 16.116 ? ? ? 3 TYR_LFZW O O O 0 1 N N N 4.185 8.411 16.947 ? ? ? 4 TYR_LFZW CB CB C 0 1 N N N 6.836 6.389 16.756 ? ? ? 5 TYR_LFZW CG CG C 0 1 Y N N 7.377 5.438 17.795 ? ? ? 6 TYR_LFZW CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 ? ? ? 7 TYR_LFZW CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 ? ? ? 8 TYR_LFZW CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 ? ? ? 9 TYR_LFZW CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 ? ? ? 10 TYR_LFZW CZ CZ C 0 1 Y N N 8.439 3.756 19.805 ? ? ? 11 TYR_LFZW OH OH O 0 1 N N N 8.954 2.936 20.781 ? ? ? 12 TYR_LFZW OXT OXT O -1 1 N Y N 4.840 8.051 14.829 ? ? ? 13 TYR_LFZW HA HA H 0 1 N N N 4.913 6.081 17.361 ? ? ? 14 TYR_LFZW HB2 1HB H 0 1 N N N 7.289 6.213 15.916 ? ? ? 15 TYR_LFZW HB3 2HB H 0 1 N N N 7.063 7.294 17.023 ? ? ? 16 TYR_LFZW HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 ? ? ? 17 TYR_LFZW HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 ? ? ? 18 TYR_LFZW HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 ? ? ? 19 TYR_LFZW HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 ? ? ? 20 TYR_LFZW HH HH H 0 1 N N N 8.500 3.001 21.460 ? ? ? 21 TYR_LFZW H1 H1 H 0 1 N N N 4.932 5.635 14.640 ? ? ? 22 TYR_LFZW H2 H2 H 0 1 N N N 5.729 4.566 15.584 ? ? ? 23 TYR_LFZW H3 H3 H 0 1 N N N 4.135 4.835 15.820 ? ? ? 24 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TYR_LFZW N CA SING N N 1 TYR_LFZW CA C SING N N 2 TYR_LFZW CA CB SING N N 3 TYR_LFZW CA HA SING N N 4 TYR_LFZW C O DOUB N N 5 TYR_LFZW C OXT SING N N 6 TYR_LFZW CB CG SING N N 7 TYR_LFZW CB HB2 SING N N 8 TYR_LFZW CB HB3 SING N N 9 TYR_LFZW CG CD1 DOUB Y N 10 TYR_LFZW CG CD2 SING Y N 11 TYR_LFZW CD1 CE1 SING Y N 12 TYR_LFZW CD1 HD1 SING N N 13 TYR_LFZW CD2 CE2 DOUB Y N 14 TYR_LFZW CD2 HD2 SING N N 15 TYR_LFZW CE1 CZ DOUB Y N 16 TYR_LFZW CE1 HE1 SING N N 17 TYR_LFZW CE2 CZ SING Y N 18 TYR_LFZW CE2 HE2 SING N N 19 TYR_LFZW CZ OH SING N N 20 TYR_LFZW OH HH SING N N 21 TYR_LFZW H1 N SING N N 22 TYR_LFZW H2 N SING N N 23 TYR_LFZW H3 N SING N N 24 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TYR_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1cc(ccc1C[C@@H](C(=O)[O-])[NH3+])O TYR_LFZW SMILES OpenEye/OEToolkits 1.4.2 c1cc(ccc1CC(C(=O)[O-])[NH3+])O # _pdbx_chem_comp_identifier.comp_id TYR_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate # data_TYR_LFZW_DHH # _chem_comp.id TYR_LFZW_DHH _chem_comp.name "L-TYROSINE-FREE ZWITTERION/WITH SIDE CHAIN DEPROTONATED OH" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 N O3" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 180.181 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TYR_LFZW_DHH N N N 1 1 N N N 5.005 5.256 15.563 ? ? ? 1 TYR_LFZW_DHH CA CA C 0 1 N N S 5.326 6.328 16.507 ? ? ? 2 TYR_LFZW_DHH C C C 0 1 N N N 4.742 7.680 16.116 ? ? ? 3 TYR_LFZW_DHH O O O 0 1 N N N 4.185 8.411 16.947 ? ? ? 4 TYR_LFZW_DHH CB CB C 0 1 N N N 6.836 6.389 16.756 ? ? ? 5 TYR_LFZW_DHH CG CG C 0 1 Y N N 7.377 5.438 17.795 ? ? ? 6 TYR_LFZW_DHH CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 ? ? ? 7 TYR_LFZW_DHH CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 ? ? ? 8 TYR_LFZW_DHH CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 ? ? ? 9 TYR_LFZW_DHH CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 ? ? ? 10 TYR_LFZW_DHH CZ CZ C 0 1 Y N N 8.439 3.756 19.805 ? ? ? 11 TYR_LFZW_DHH OH OH O -1 1 N N N 8.954 2.936 20.781 ? ? ? 12 TYR_LFZW_DHH OXT OXT O -1 1 N Y N 4.840 8.051 14.829 ? ? ? 13 TYR_LFZW_DHH HA HA H 0 1 N N N 4.913 6.081 17.361 ? ? ? 14 TYR_LFZW_DHH HB2 1HB H 0 1 N N N 7.289 6.213 15.916 ? ? ? 15 TYR_LFZW_DHH HB3 2HB H 0 1 N N N 7.063 7.294 17.023 ? ? ? 16 TYR_LFZW_DHH HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 ? ? ? 17 TYR_LFZW_DHH HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 ? ? ? 18 TYR_LFZW_DHH HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 ? ? ? 19 TYR_LFZW_DHH HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 ? ? ? 20 TYR_LFZW_DHH H1 H1 H 0 1 N N N 4.932 5.635 14.640 ? ? ? 21 TYR_LFZW_DHH H2 H2 H 0 1 N N N 5.729 4.566 15.584 ? ? ? 22 TYR_LFZW_DHH H3 H3 H 0 1 N N N 4.135 4.835 15.820 ? ? ? 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TYR_LFZW_DHH N CA SING N N 1 TYR_LFZW_DHH CA C SING N N 2 TYR_LFZW_DHH CA CB SING N N 3 TYR_LFZW_DHH CA HA SING N N 4 TYR_LFZW_DHH C O DOUB N N 5 TYR_LFZW_DHH C OXT SING N N 6 TYR_LFZW_DHH CB CG SING N N 7 TYR_LFZW_DHH CB HB2 SING N N 8 TYR_LFZW_DHH CB HB3 SING N N 9 TYR_LFZW_DHH CG CD1 DOUB Y N 10 TYR_LFZW_DHH CG CD2 SING Y N 11 TYR_LFZW_DHH CD1 CE1 SING Y N 12 TYR_LFZW_DHH CD1 HD1 SING N N 13 TYR_LFZW_DHH CD2 CE2 DOUB Y N 14 TYR_LFZW_DHH CD2 HD2 SING N N 15 TYR_LFZW_DHH CE1 CZ DOUB Y N 16 TYR_LFZW_DHH CE1 HE1 SING N N 17 TYR_LFZW_DHH CE2 CZ SING Y N 18 TYR_LFZW_DHH CE2 HE2 SING N N 19 TYR_LFZW_DHH CZ OH SING N N 20 TYR_LFZW_DHH H1 N SING N N 21 TYR_LFZW_DHH H2 N SING N N 22 TYR_LFZW_DHH H3 N SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TYR_LFZW_DHH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1cc(ccc1C[C@@H](C(=O)[O-])[NH3+])[O-] TYR_LFZW_DHH SMILES OpenEye/OEToolkits 1.4.2 c1cc(ccc1CC(C(=O)[O-])[NH3+])[O-] # _pdbx_chem_comp_identifier.comp_id TYR_LFZW_DHH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-(4-oxidophenyl)propanoate # data_TYR_LL # _chem_comp.id TYR_LL _chem_comp.name "L-TYROSINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H9 N O2" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 163.173 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TYR_LL N N N -1 1 N N N 5.005 5.256 15.563 ? ? ? 1 TYR_LL CA CA C 0 1 N N S 5.326 6.328 16.507 ? ? ? 2 TYR_LL C C C -1 1 N N N 4.742 7.680 16.116 ? ? ? 3 TYR_LL O O O 0 1 N N N 4.185 8.411 16.947 ? ? ? 4 TYR_LL CB CB C 0 1 N N N 6.836 6.389 16.756 ? ? ? 5 TYR_LL CG CG C 0 1 Y N N 7.377 5.438 17.795 ? ? ? 6 TYR_LL CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 ? ? ? 7 TYR_LL CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 ? ? ? 8 TYR_LL CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 ? ? ? 9 TYR_LL CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 ? ? ? 10 TYR_LL CZ CZ C 0 1 Y N N 8.439 3.756 19.805 ? ? ? 11 TYR_LL OH OH O 0 1 N N N 8.954 2.936 20.781 ? ? ? 12 TYR_LL H H H 0 1 N N N 5.621 4.925 15.064 ? ? ? 13 TYR_LL HA HA H 0 1 N N N 4.913 6.081 17.361 ? ? ? 14 TYR_LL HB2 1HB H 0 1 N N N 7.289 6.213 15.916 ? ? ? 15 TYR_LL HB3 2HB H 0 1 N N N 7.063 7.294 17.023 ? ? ? 16 TYR_LL HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 ? ? ? 17 TYR_LL HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 ? ? ? 18 TYR_LL HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 ? ? ? 19 TYR_LL HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 ? ? ? 20 TYR_LL HH HH H 0 1 N N N 8.500 3.001 21.460 ? ? ? 21 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TYR_LL N CA SING N N 1 TYR_LL N H SING N N 2 TYR_LL CA C SING N N 3 TYR_LL CA CB SING N N 4 TYR_LL CA HA SING N N 5 TYR_LL C O DOUB N N 6 TYR_LL CB CG SING N N 7 TYR_LL CB HB2 SING N N 8 TYR_LL CB HB3 SING N N 9 TYR_LL CG CD1 DOUB Y N 10 TYR_LL CG CD2 SING Y N 11 TYR_LL CD1 CE1 SING Y N 12 TYR_LL CD1 HD1 SING N N 13 TYR_LL CD2 CE2 DOUB Y N 14 TYR_LL CD2 HD2 SING N N 15 TYR_LL CE1 CZ DOUB Y N 16 TYR_LL CE1 HE1 SING N N 17 TYR_LL CE2 CZ SING Y N 18 TYR_LL CE2 HE2 SING N N 19 TYR_LL CZ OH SING N N 20 TYR_LL OH HH SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TYR_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1cc(ccc1C[C@@H]([C-]=O)[NH-])O TYR_LL SMILES OpenEye/OEToolkits 1.4.2 c1cc(ccc1CC([C-]=O)[NH-])O # _pdbx_chem_comp_identifier.comp_id TYR_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-(4-hydroxyphenyl)-3-oxo-propan-2-yl]azanide # data_TYR_LL_DHH # _chem_comp.id TYR_LL_DHH _chem_comp.name "L-TYROSINE-LINKING EMBEDDED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OH" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H8 N O2" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 162.165 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TYR_LL_DHH N N N -1 1 N N N 5.005 5.256 15.563 ? ? ? 1 TYR_LL_DHH CA CA C 0 1 N N S 5.326 6.328 16.507 ? ? ? 2 TYR_LL_DHH C C C -1 1 N N N 4.742 7.680 16.116 ? ? ? 3 TYR_LL_DHH O O O 0 1 N N N 4.185 8.411 16.947 ? ? ? 4 TYR_LL_DHH CB CB C 0 1 N N N 6.836 6.389 16.756 ? ? ? 5 TYR_LL_DHH CG CG C 0 1 Y N N 7.377 5.438 17.795 ? ? ? 6 TYR_LL_DHH CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 ? ? ? 7 TYR_LL_DHH CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 ? ? ? 8 TYR_LL_DHH CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 ? ? ? 9 TYR_LL_DHH CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 ? ? ? 10 TYR_LL_DHH CZ CZ C 0 1 Y N N 8.439 3.756 19.805 ? ? ? 11 TYR_LL_DHH OH OH O -1 1 N N N 8.954 2.936 20.781 ? ? ? 12 TYR_LL_DHH H H H 0 1 N N N 5.621 4.925 15.064 ? ? ? 13 TYR_LL_DHH HA HA H 0 1 N N N 4.913 6.081 17.361 ? ? ? 14 TYR_LL_DHH HB2 1HB H 0 1 N N N 7.289 6.213 15.916 ? ? ? 15 TYR_LL_DHH HB3 2HB H 0 1 N N N 7.063 7.294 17.023 ? ? ? 16 TYR_LL_DHH HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 ? ? ? 17 TYR_LL_DHH HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 ? ? ? 18 TYR_LL_DHH HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 ? ? ? 19 TYR_LL_DHH HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 ? ? ? 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TYR_LL_DHH N CA SING N N 1 TYR_LL_DHH N H SING N N 2 TYR_LL_DHH CA C SING N N 3 TYR_LL_DHH CA CB SING N N 4 TYR_LL_DHH CA HA SING N N 5 TYR_LL_DHH C O DOUB N N 6 TYR_LL_DHH CB CG SING N N 7 TYR_LL_DHH CB HB2 SING N N 8 TYR_LL_DHH CB HB3 SING N N 9 TYR_LL_DHH CG CD1 DOUB Y N 10 TYR_LL_DHH CG CD2 SING Y N 11 TYR_LL_DHH CD1 CE1 SING Y N 12 TYR_LL_DHH CD1 HD1 SING N N 13 TYR_LL_DHH CD2 CE2 DOUB Y N 14 TYR_LL_DHH CD2 HD2 SING N N 15 TYR_LL_DHH CE1 CZ DOUB Y N 16 TYR_LL_DHH CE1 HE1 SING N N 17 TYR_LL_DHH CE2 CZ SING Y N 18 TYR_LL_DHH CE2 HE2 SING N N 19 TYR_LL_DHH CZ OH SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TYR_LL_DHH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1cc(ccc1C[C@@H]([C-]=O)[NH-])[O-] TYR_LL_DHH SMILES OpenEye/OEToolkits 1.4.2 c1cc(ccc1CC([C-]=O)[NH-])[O-] # _pdbx_chem_comp_identifier.comp_id TYR_LL_DHH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier 4-[(2S)-2-azanidyl-3-oxo-propyl]phenolate # data_TYR_LSN3 # _chem_comp.id TYR_LSN3 _chem_comp.name "L-TYROSINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H11 N O2" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 165.189 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TYR_LSN3 N N N 1 1 N N N 5.005 5.256 15.563 ? ? ? 1 TYR_LSN3 CA CA C 0 1 N N S 5.326 6.328 16.507 ? ? ? 2 TYR_LSN3 C C C -1 1 N N N 4.742 7.680 16.116 ? ? ? 3 TYR_LSN3 O O O 0 1 N N N 4.185 8.411 16.947 ? ? ? 4 TYR_LSN3 CB CB C 0 1 N N N 6.836 6.389 16.756 ? ? ? 5 TYR_LSN3 CG CG C 0 1 Y N N 7.377 5.438 17.795 ? ? ? 6 TYR_LSN3 CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 ? ? ? 7 TYR_LSN3 CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 ? ? ? 8 TYR_LSN3 CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 ? ? ? 9 TYR_LSN3 CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 ? ? ? 10 TYR_LSN3 CZ CZ C 0 1 Y N N 8.439 3.756 19.805 ? ? ? 11 TYR_LSN3 OH OH O 0 1 N N N 8.954 2.936 20.781 ? ? ? 12 TYR_LSN3 HA HA H 0 1 N N N 4.913 6.081 17.361 ? ? ? 13 TYR_LSN3 HB2 1HB H 0 1 N N N 7.289 6.213 15.916 ? ? ? 14 TYR_LSN3 HB3 2HB H 0 1 N N N 7.063 7.294 17.023 ? ? ? 15 TYR_LSN3 HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 ? ? ? 16 TYR_LSN3 HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 ? ? ? 17 TYR_LSN3 HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 ? ? ? 18 TYR_LSN3 HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 ? ? ? 19 TYR_LSN3 HH HH H 0 1 N N N 8.500 3.001 21.460 ? ? ? 20 TYR_LSN3 H1 H1 H 0 1 N N N 4.932 5.635 14.640 ? ? ? 21 TYR_LSN3 H2 H2 H 0 1 N N N 5.729 4.566 15.584 ? ? ? 22 TYR_LSN3 H3 H3 H 0 1 N N N 4.135 4.835 15.820 ? ? ? 23 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TYR_LSN3 N CA SING N N 1 TYR_LSN3 CA C SING N N 2 TYR_LSN3 CA CB SING N N 3 TYR_LSN3 CA HA SING N N 4 TYR_LSN3 C O DOUB N N 5 TYR_LSN3 CB CG SING N N 6 TYR_LSN3 CB HB2 SING N N 7 TYR_LSN3 CB HB3 SING N N 8 TYR_LSN3 CG CD1 DOUB Y N 9 TYR_LSN3 CG CD2 SING Y N 10 TYR_LSN3 CD1 CE1 SING Y N 11 TYR_LSN3 CD1 HD1 SING N N 12 TYR_LSN3 CD2 CE2 DOUB Y N 13 TYR_LSN3 CD2 HD2 SING N N 14 TYR_LSN3 CE1 CZ DOUB Y N 15 TYR_LSN3 CE1 HE1 SING N N 16 TYR_LSN3 CE2 CZ SING Y N 17 TYR_LSN3 CE2 HE2 SING N N 18 TYR_LSN3 CZ OH SING N N 19 TYR_LSN3 OH HH SING N N 20 TYR_LSN3 H1 N SING N N 21 TYR_LSN3 H2 N SING N N 22 TYR_LSN3 H3 N SING N N 23 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TYR_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1cc(ccc1C[C@@H]([C-]=O)[NH3+])O TYR_LSN3 SMILES OpenEye/OEToolkits 1.4.2 c1cc(ccc1CC([C-]=O)[NH3+])O # _pdbx_chem_comp_identifier.comp_id TYR_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-1-(4-hydroxyphenyl)-3-oxo-propan-2-yl]azanium # data_TYR_LSN3_DHH # _chem_comp.id TYR_LSN3_DHH _chem_comp.name "L-TYROSINE-N-TERMINAL PROTONATED FRAGMENT/WITH SIDE CHAIN DEPROTONATED OH" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H10 N O2" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-22 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 164.181 _chem_comp.one_letter_code Y _chem_comp.three_letter_code TYR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal TYR_LSN3_DHH N N N 1 1 N N N 5.005 5.256 15.563 ? ? ? 1 TYR_LSN3_DHH CA CA C 0 1 N N S 5.326 6.328 16.507 ? ? ? 2 TYR_LSN3_DHH C C C -1 1 N N N 4.742 7.680 16.116 ? ? ? 3 TYR_LSN3_DHH O O O 0 1 N N N 4.185 8.411 16.947 ? ? ? 4 TYR_LSN3_DHH CB CB C 0 1 N N N 6.836 6.389 16.756 ? ? ? 5 TYR_LSN3_DHH CG CG C 0 1 Y N N 7.377 5.438 17.795 ? ? ? 6 TYR_LSN3_DHH CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 ? ? ? 7 TYR_LSN3_DHH CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 ? ? ? 8 TYR_LSN3_DHH CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 ? ? ? 9 TYR_LSN3_DHH CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 ? ? ? 10 TYR_LSN3_DHH CZ CZ C 0 1 Y N N 8.439 3.756 19.805 ? ? ? 11 TYR_LSN3_DHH OH OH O -1 1 N N N 8.954 2.936 20.781 ? ? ? 12 TYR_LSN3_DHH HA HA H 0 1 N N N 4.913 6.081 17.361 ? ? ? 13 TYR_LSN3_DHH HB2 1HB H 0 1 N N N 7.289 6.213 15.916 ? ? ? 14 TYR_LSN3_DHH HB3 2HB H 0 1 N N N 7.063 7.294 17.023 ? ? ? 15 TYR_LSN3_DHH HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 ? ? ? 16 TYR_LSN3_DHH HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 ? ? ? 17 TYR_LSN3_DHH HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 ? ? ? 18 TYR_LSN3_DHH HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 ? ? ? 19 TYR_LSN3_DHH H1 H1 H 0 1 N N N 4.932 5.635 14.640 ? ? ? 20 TYR_LSN3_DHH H2 H2 H 0 1 N N N 5.729 4.566 15.584 ? ? ? 21 TYR_LSN3_DHH H3 H3 H 0 1 N N N 4.135 4.835 15.820 ? ? ? 22 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal TYR_LSN3_DHH N CA SING N N 1 TYR_LSN3_DHH CA C SING N N 2 TYR_LSN3_DHH CA CB SING N N 3 TYR_LSN3_DHH CA HA SING N N 4 TYR_LSN3_DHH C O DOUB N N 5 TYR_LSN3_DHH CB CG SING N N 6 TYR_LSN3_DHH CB HB2 SING N N 7 TYR_LSN3_DHH CB HB3 SING N N 8 TYR_LSN3_DHH CG CD1 DOUB Y N 9 TYR_LSN3_DHH CG CD2 SING Y N 10 TYR_LSN3_DHH CD1 CE1 SING Y N 11 TYR_LSN3_DHH CD1 HD1 SING N N 12 TYR_LSN3_DHH CD2 CE2 DOUB Y N 13 TYR_LSN3_DHH CD2 HD2 SING N N 14 TYR_LSN3_DHH CE1 CZ DOUB Y N 15 TYR_LSN3_DHH CE1 HE1 SING N N 16 TYR_LSN3_DHH CE2 CZ SING Y N 17 TYR_LSN3_DHH CE2 HE2 SING N N 18 TYR_LSN3_DHH CZ OH SING N N 19 TYR_LSN3_DHH H1 N SING N N 20 TYR_LSN3_DHH H2 N SING N N 21 TYR_LSN3_DHH H3 N SING N N 22 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor TYR_LSN3_DHH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 c1cc(ccc1C[C@@H]([C-]=O)[NH3+])[O-] TYR_LSN3_DHH SMILES OpenEye/OEToolkits 1.4.2 c1cc(ccc1CC([C-]=O)[NH3+])[O-] # _pdbx_chem_comp_identifier.comp_id TYR_LSN3_DHH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier 4-[(2S)-2-azaniumyl-3-oxo-propyl]phenolate # data_VAL # _chem_comp.id VAL _chem_comp.name VALINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2006-12-21 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 117.146 _chem_comp.one_letter_code V _chem_comp.three_letter_code VAL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal VAL N N N 0 1 N N N 11.009 2.661 48.464 1.564 -0.642 0.454 1 VAL CA CA C 0 1 N N S 10.415 3.985 48.550 0.145 -0.698 0.079 2 VAL C C C 0 1 N N N 10.002 4.429 49.975 -0.037 -0.093 -1.288 3 VAL O O O 0 1 N N N 9.312 3.707 50.680 0.703 0.784 -1.664 4 VAL CB CB C 0 1 N N N 9.230 4.107 47.566 -0.682 0.086 1.098 5 VAL CG1 CG1 C 0 1 N N N 8.585 5.457 47.708 -0.497 -0.528 2.487 6 VAL CG2 CG2 C 0 1 N N N 9.689 3.877 46.132 -0.218 1.543 1.119 7 VAL OXT OXT O 0 1 N Y N 10.377 5.639 50.362 -1.022 -0.529 -2.089 8 VAL H H H 0 1 N N N 11.281 2.368 47.525 1.825 0.332 0.455 9 VAL HN2 HN2 H 0 1 N Y N 10.386 1.968 48.881 1.624 -0.959 1.410 10 VAL HA HA H 0 1 N N N 11.226 4.692 48.259 -0.186 -1.736 0.064 11 VAL HB HB H 0 1 N N N 8.478 3.321 47.813 -1.736 0.044 0.820 12 VAL HG11 1HG1 H 0 0 N N N 7.729 5.545 46.997 -1.087 0.031 3.214 13 VAL HG12 2HG1 H 0 0 N N N 8.279 5.666 48.759 -0.828 -1.566 2.472 14 VAL HG13 3HG1 H 0 0 N N N 9.319 6.287 47.584 0.555 -0.486 2.765 15 VAL HG21 1HG2 H 0 0 N N N 8.833 3.965 45.421 0.835 1.585 1.397 16 VAL HG22 2HG2 H 0 0 N N N 10.527 4.557 45.853 -0.350 1.981 0.130 17 VAL HG23 3HG2 H 0 0 N N N 10.218 2.902 46.020 -0.808 2.103 1.845 18 VAL HXT HXT H 0 1 N Y N 10.123 5.911 51.236 -1.139 -0.140 -2.967 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal VAL N CA SING N N 1 VAL N H SING N N 2 VAL N HN2 SING N N 3 VAL CA C SING N N 4 VAL CA CB SING N N 5 VAL CA HA SING N N 6 VAL C O DOUB N N 7 VAL C OXT SING N N 8 VAL CB CG1 SING N N 9 VAL CB CG2 SING N N 10 VAL CB HB SING N N 11 VAL CG1 HG11 SING N N 12 VAL CG1 HG12 SING N N 13 VAL CG1 HG13 SING N N 14 VAL CG2 HG21 SING N N 15 VAL CG2 HG22 SING N N 16 VAL CG2 HG23 SING N N 17 VAL OXT HXT SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor VAL SMILES CACTVS 2.87 CC(C)[C@H](N)C(O)=O VAL SMILES_CANONICAL CACTVS 2.87 CC(C)C(N)C(O)=O VAL INCHI InChi 1 InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 VAL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)[C@@H](C(=O)O)N VAL SMILES OpenEye/OEToolkits 1.4.2 CC(C)C(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id VAL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-methyl-butanoic acid" # data_VAL_LEO2 # _chem_comp.id VAL_LEO2 _chem_comp.name "L-VALINE C-TERMINAL DEPROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O2" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 115.130 _chem_comp.one_letter_code V _chem_comp.three_letter_code VAL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal VAL_LEO2 N N N -1 1 N N N 11.009 2.661 48.464 ? ? ? 1 VAL_LEO2 CA CA C 0 1 N N S 10.415 3.985 48.550 ? ? ? 2 VAL_LEO2 C C C 0 1 N N N 10.002 4.429 49.975 ? ? ? 3 VAL_LEO2 O O O 0 1 N N N 9.312 3.707 50.680 ? ? ? 4 VAL_LEO2 CB CB C 0 1 N N N 9.230 4.107 47.566 ? ? ? 5 VAL_LEO2 CG1 CG1 C 0 1 N N N 8.585 5.457 47.708 ? ? ? 6 VAL_LEO2 CG2 CG2 C 0 1 N N N 9.689 3.877 46.132 ? ? ? 7 VAL_LEO2 OXT OXT O -1 1 N Y N 10.377 5.639 50.362 ? ? ? 8 VAL_LEO2 H H H 0 1 N N N 11.281 2.368 47.525 ? ? ? 9 VAL_LEO2 HA HA H 0 1 N N N 11.226 4.692 48.259 ? ? ? 10 VAL_LEO2 HB HB H 0 1 N N N 8.478 3.321 47.813 ? ? ? 11 VAL_LEO2 HG11 1HG1 H 0 0 N N N 7.729 5.545 46.997 ? ? ? 12 VAL_LEO2 HG12 2HG1 H 0 0 N N N 8.279 5.666 48.759 ? ? ? 13 VAL_LEO2 HG13 3HG1 H 0 0 N N N 9.319 6.287 47.584 ? ? ? 14 VAL_LEO2 HG21 1HG2 H 0 0 N N N 8.833 3.965 45.421 ? ? ? 15 VAL_LEO2 HG22 2HG2 H 0 0 N N N 10.527 4.557 45.853 ? ? ? 16 VAL_LEO2 HG23 3HG2 H 0 0 N N N 10.218 2.902 46.020 ? ? ? 17 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal VAL_LEO2 N CA SING N N 1 VAL_LEO2 N H SING N N 2 VAL_LEO2 CA C SING N N 3 VAL_LEO2 CA CB SING N N 4 VAL_LEO2 CA HA SING N N 5 VAL_LEO2 C O DOUB N N 6 VAL_LEO2 C OXT SING N N 7 VAL_LEO2 CB CG1 SING N N 8 VAL_LEO2 CB CG2 SING N N 9 VAL_LEO2 CB HB SING N N 10 VAL_LEO2 CG1 HG11 SING N N 11 VAL_LEO2 CG1 HG12 SING N N 12 VAL_LEO2 CG1 HG13 SING N N 13 VAL_LEO2 CG2 HG21 SING N N 14 VAL_LEO2 CG2 HG22 SING N N 15 VAL_LEO2 CG2 HG23 SING N N 16 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor VAL_LEO2 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)[C@@H](C(=O)[O-])[NH-] VAL_LEO2 SMILES OpenEye/OEToolkits 1.4.2 CC(C)C(C(=O)[O-])[NH-] # _pdbx_chem_comp_identifier.comp_id VAL_LEO2 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azanidyl-3-methyl-butanoate # data_VAL_LEO2H # _chem_comp.id VAL_LEO2H _chem_comp.name "L-VALINE C-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H10 N O2" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 116.138 _chem_comp.one_letter_code V _chem_comp.three_letter_code VAL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal VAL_LEO2H N N N -1 1 N N N 11.009 2.661 48.464 ? ? ? 1 VAL_LEO2H CA CA C 0 1 N N S 10.415 3.985 48.550 ? ? ? 2 VAL_LEO2H C C C 0 1 N N N 10.002 4.429 49.975 ? ? ? 3 VAL_LEO2H O O O 0 1 N N N 9.312 3.707 50.680 ? ? ? 4 VAL_LEO2H CB CB C 0 1 N N N 9.230 4.107 47.566 ? ? ? 5 VAL_LEO2H CG1 CG1 C 0 1 N N N 8.585 5.457 47.708 ? ? ? 6 VAL_LEO2H CG2 CG2 C 0 1 N N N 9.689 3.877 46.132 ? ? ? 7 VAL_LEO2H OXT OXT O 0 1 N Y N 10.377 5.639 50.362 ? ? ? 8 VAL_LEO2H H H H 0 1 N N N 11.281 2.368 47.525 ? ? ? 9 VAL_LEO2H HA HA H 0 1 N N N 11.226 4.692 48.259 ? ? ? 10 VAL_LEO2H HB HB H 0 1 N N N 8.478 3.321 47.813 ? ? ? 11 VAL_LEO2H HG11 1HG1 H 0 0 N N N 7.729 5.545 46.997 ? ? ? 12 VAL_LEO2H HG12 2HG1 H 0 0 N N N 8.279 5.666 48.759 ? ? ? 13 VAL_LEO2H HG13 3HG1 H 0 0 N N N 9.319 6.287 47.584 ? ? ? 14 VAL_LEO2H HG21 1HG2 H 0 0 N N N 8.833 3.965 45.421 ? ? ? 15 VAL_LEO2H HG22 2HG2 H 0 0 N N N 10.527 4.557 45.853 ? ? ? 16 VAL_LEO2H HG23 3HG2 H 0 0 N N N 10.218 2.902 46.020 ? ? ? 17 VAL_LEO2H HXT HXT H 0 1 N Y N 10.123 5.911 51.236 ? ? ? 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal VAL_LEO2H N CA SING N N 1 VAL_LEO2H N H SING N N 2 VAL_LEO2H CA C SING N N 3 VAL_LEO2H CA CB SING N N 4 VAL_LEO2H CA HA SING N N 5 VAL_LEO2H C O DOUB N N 6 VAL_LEO2H C OXT SING N N 7 VAL_LEO2H CB CG1 SING N N 8 VAL_LEO2H CB CG2 SING N N 9 VAL_LEO2H CB HB SING N N 10 VAL_LEO2H CG1 HG11 SING N N 11 VAL_LEO2H CG1 HG12 SING N N 12 VAL_LEO2H CG1 HG13 SING N N 13 VAL_LEO2H CG2 HG21 SING N N 14 VAL_LEO2H CG2 HG22 SING N N 15 VAL_LEO2H CG2 HG23 SING N N 16 VAL_LEO2H OXT HXT SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor VAL_LEO2H SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)[C@@H](C(=O)O)[NH-] VAL_LEO2H SMILES OpenEye/OEToolkits 1.4.2 CC(C)C(C(=O)O)[NH-] # _pdbx_chem_comp_identifier.comp_id VAL_LEO2H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(1S)-1-carboxy-2-methyl-propyl]azanide # data_VAL_LFOH # _chem_comp.id VAL_LFOH _chem_comp.name "L-VALINE FREE NEUTRAL" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 117.146 _chem_comp.one_letter_code V _chem_comp.three_letter_code VAL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal VAL_LFOH N N N 0 1 N N N 11.009 2.661 48.464 ? ? ? 1 VAL_LFOH CA CA C 0 1 N N S 10.415 3.985 48.550 ? ? ? 2 VAL_LFOH C C C 0 1 N N N 10.002 4.429 49.975 ? ? ? 3 VAL_LFOH O O O 0 1 N N N 9.312 3.707 50.680 ? ? ? 4 VAL_LFOH CB CB C 0 1 N N N 9.230 4.107 47.566 ? ? ? 5 VAL_LFOH CG1 CG1 C 0 1 N N N 8.585 5.457 47.708 ? ? ? 6 VAL_LFOH CG2 CG2 C 0 1 N N N 9.689 3.877 46.132 ? ? ? 7 VAL_LFOH OXT OXT O 0 1 N Y N 10.377 5.639 50.362 ? ? ? 8 VAL_LFOH HA HA H 0 1 N N N 11.226 4.692 48.259 ? ? ? 9 VAL_LFOH HB HB H 0 1 N N N 8.478 3.321 47.813 ? ? ? 10 VAL_LFOH HG11 1HG1 H 0 0 N N N 7.729 5.545 46.997 ? ? ? 11 VAL_LFOH HG12 2HG1 H 0 0 N N N 8.279 5.666 48.759 ? ? ? 12 VAL_LFOH HG13 3HG1 H 0 0 N N N 9.319 6.287 47.584 ? ? ? 13 VAL_LFOH HG21 1HG2 H 0 0 N N N 8.833 3.965 45.421 ? ? ? 14 VAL_LFOH HG22 2HG2 H 0 0 N N N 10.527 4.557 45.853 ? ? ? 15 VAL_LFOH HG23 3HG2 H 0 0 N N N 10.218 2.902 46.020 ? ? ? 16 VAL_LFOH HXT HXT H 0 1 N Y N 10.123 5.911 51.236 ? ? ? 17 VAL_LFOH H1 H1 H 0 1 N N N 11.145 2.418 47.504 ? ? ? 18 VAL_LFOH H2 H2 H 0 1 N N N 11.890 2.660 48.936 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal VAL_LFOH N CA SING N N 1 VAL_LFOH CA C SING N N 2 VAL_LFOH CA CB SING N N 3 VAL_LFOH CA HA SING N N 4 VAL_LFOH C O DOUB N N 5 VAL_LFOH C OXT SING N N 6 VAL_LFOH CB CG1 SING N N 7 VAL_LFOH CB CG2 SING N N 8 VAL_LFOH CB HB SING N N 9 VAL_LFOH CG1 HG11 SING N N 10 VAL_LFOH CG1 HG12 SING N N 11 VAL_LFOH CG1 HG13 SING N N 12 VAL_LFOH CG2 HG21 SING N N 13 VAL_LFOH CG2 HG22 SING N N 14 VAL_LFOH CG2 HG23 SING N N 15 VAL_LFOH OXT HXT SING N N 16 VAL_LFOH H1 N SING N N 17 VAL_LFOH H2 N SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor VAL_LFOH SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)[C@@H](C(=O)O)N VAL_LFOH SMILES OpenEye/OEToolkits 1.4.2 CC(C)C(C(=O)O)N # _pdbx_chem_comp_identifier.comp_id VAL_LFOH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier "(2S)-2-amino-3-methyl-butanoic acid" # data_VAL_LFZW # _chem_comp.id VAL_LFZW _chem_comp.name "L-VALINE FREE ZWITTERION" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O2" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 117.146 _chem_comp.one_letter_code V _chem_comp.three_letter_code VAL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal VAL_LFZW N N N 1 1 N N N 11.009 2.661 48.464 ? ? ? 1 VAL_LFZW CA CA C 0 1 N N S 10.415 3.985 48.550 ? ? ? 2 VAL_LFZW C C C 0 1 N N N 10.002 4.429 49.975 ? ? ? 3 VAL_LFZW O O O 0 1 N N N 9.312 3.707 50.680 ? ? ? 4 VAL_LFZW CB CB C 0 1 N N N 9.230 4.107 47.566 ? ? ? 5 VAL_LFZW CG1 CG1 C 0 1 N N N 8.585 5.457 47.708 ? ? ? 6 VAL_LFZW CG2 CG2 C 0 1 N N N 9.689 3.877 46.132 ? ? ? 7 VAL_LFZW OXT OXT O -1 1 N Y N 10.377 5.639 50.362 ? ? ? 8 VAL_LFZW HA HA H 0 1 N N N 11.226 4.692 48.259 ? ? ? 9 VAL_LFZW HB HB H 0 1 N N N 8.478 3.321 47.813 ? ? ? 10 VAL_LFZW HG11 1HG1 H 0 0 N N N 7.729 5.545 46.997 ? ? ? 11 VAL_LFZW HG12 2HG1 H 0 0 N N N 8.279 5.666 48.759 ? ? ? 12 VAL_LFZW HG13 3HG1 H 0 0 N N N 9.319 6.287 47.584 ? ? ? 13 VAL_LFZW HG21 1HG2 H 0 0 N N N 8.833 3.965 45.421 ? ? ? 14 VAL_LFZW HG22 2HG2 H 0 0 N N N 10.527 4.557 45.853 ? ? ? 15 VAL_LFZW HG23 3HG2 H 0 0 N N N 10.218 2.902 46.020 ? ? ? 16 VAL_LFZW H1 H1 H 0 1 N N N 11.145 2.418 47.504 ? ? ? 17 VAL_LFZW H2 H2 H 0 1 N N N 11.890 2.660 48.936 ? ? ? 18 VAL_LFZW H3 H3 H 0 1 N N N 10.400 1.994 48.893 ? ? ? 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal VAL_LFZW N CA SING N N 1 VAL_LFZW CA C SING N N 2 VAL_LFZW CA CB SING N N 3 VAL_LFZW CA HA SING N N 4 VAL_LFZW C O DOUB N N 5 VAL_LFZW C OXT SING N N 6 VAL_LFZW CB CG1 SING N N 7 VAL_LFZW CB CG2 SING N N 8 VAL_LFZW CB HB SING N N 9 VAL_LFZW CG1 HG11 SING N N 10 VAL_LFZW CG1 HG12 SING N N 11 VAL_LFZW CG1 HG13 SING N N 12 VAL_LFZW CG2 HG21 SING N N 13 VAL_LFZW CG2 HG22 SING N N 14 VAL_LFZW CG2 HG23 SING N N 15 VAL_LFZW H1 N SING N N 16 VAL_LFZW H2 N SING N N 17 VAL_LFZW H3 N SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor VAL_LFZW SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)[C@@H](C(=O)[O-])[NH3+] VAL_LFZW SMILES OpenEye/OEToolkits 1.4.2 CC(C)C(C(=O)[O-])[NH3+] # _pdbx_chem_comp_identifier.comp_id VAL_LFZW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier (2S)-2-azaniumyl-3-methyl-butanoate # data_VAL_LL # _chem_comp.id VAL_LL _chem_comp.name "L-VALINE - LINKING EMBEDDED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H9 N O" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 99.131 _chem_comp.one_letter_code V _chem_comp.three_letter_code VAL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal VAL_LL N N N -1 1 N N N 11.009 2.661 48.464 ? ? ? 1 VAL_LL CA CA C 0 1 N N S 10.415 3.985 48.550 ? ? ? 2 VAL_LL C C C -1 1 N N N 10.002 4.429 49.975 ? ? ? 3 VAL_LL O O O 0 1 N N N 9.312 3.707 50.680 ? ? ? 4 VAL_LL CB CB C 0 1 N N N 9.230 4.107 47.566 ? ? ? 5 VAL_LL CG1 CG1 C 0 1 N N N 8.585 5.457 47.708 ? ? ? 6 VAL_LL CG2 CG2 C 0 1 N N N 9.689 3.877 46.132 ? ? ? 7 VAL_LL H H H 0 1 N N N 11.281 2.368 47.525 ? ? ? 8 VAL_LL HA HA H 0 1 N N N 11.226 4.692 48.259 ? ? ? 9 VAL_LL HB HB H 0 1 N N N 8.478 3.321 47.813 ? ? ? 10 VAL_LL HG11 1HG1 H 0 0 N N N 7.729 5.545 46.997 ? ? ? 11 VAL_LL HG12 2HG1 H 0 0 N N N 8.279 5.666 48.759 ? ? ? 12 VAL_LL HG13 3HG1 H 0 0 N N N 9.319 6.287 47.584 ? ? ? 13 VAL_LL HG21 1HG2 H 0 0 N N N 8.833 3.965 45.421 ? ? ? 14 VAL_LL HG22 2HG2 H 0 0 N N N 10.527 4.557 45.853 ? ? ? 15 VAL_LL HG23 3HG2 H 0 0 N N N 10.218 2.902 46.020 ? ? ? 16 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal VAL_LL N CA SING N N 1 VAL_LL N H SING N N 2 VAL_LL CA C SING N N 3 VAL_LL CA CB SING N N 4 VAL_LL CA HA SING N N 5 VAL_LL C O DOUB N N 6 VAL_LL CB CG1 SING N N 7 VAL_LL CB CG2 SING N N 8 VAL_LL CB HB SING N N 9 VAL_LL CG1 HG11 SING N N 10 VAL_LL CG1 HG12 SING N N 11 VAL_LL CG1 HG13 SING N N 12 VAL_LL CG2 HG21 SING N N 13 VAL_LL CG2 HG22 SING N N 14 VAL_LL CG2 HG23 SING N N 15 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor VAL_LL SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)[C@@H]([C-]=O)[NH-] VAL_LL SMILES OpenEye/OEToolkits 1.4.2 CC(C)C([C-]=O)[NH-] # _pdbx_chem_comp_identifier.comp_id VAL_LL _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-3-methyl-1-oxo-butan-2-yl]azanide # data_VAL_LSN3 # _chem_comp.id VAL_LSN3 _chem_comp.name "L-VALINE N-TERMINAL PROTONATED FRAGMENT" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H11 N O" _chem_comp.mon_nstd_parent_comp_id VAL _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-20 _chem_comp.pdbx_modified_date 2007-01-09 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 101.147 _chem_comp.one_letter_code V _chem_comp.three_letter_code VAL _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "not provided" _chem_comp.pdbx_ideal_coordinates_missing_flag Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_ordinal VAL_LSN3 N N N 1 1 N N N 11.009 2.661 48.464 ? ? ? 1 VAL_LSN3 CA CA C 0 1 N N S 10.415 3.985 48.550 ? ? ? 2 VAL_LSN3 C C C -1 1 N N N 10.002 4.429 49.975 ? ? ? 3 VAL_LSN3 O O O 0 1 N N N 9.312 3.707 50.680 ? ? ? 4 VAL_LSN3 CB CB C 0 1 N N N 9.230 4.107 47.566 ? ? ? 5 VAL_LSN3 CG1 CG1 C 0 1 N N N 8.585 5.457 47.708 ? ? ? 6 VAL_LSN3 CG2 CG2 C 0 1 N N N 9.689 3.877 46.132 ? ? ? 7 VAL_LSN3 HA HA H 0 1 N N N 11.226 4.692 48.259 ? ? ? 8 VAL_LSN3 HB HB H 0 1 N N N 8.478 3.321 47.813 ? ? ? 9 VAL_LSN3 HG11 1HG1 H 0 0 N N N 7.729 5.545 46.997 ? ? ? 10 VAL_LSN3 HG12 2HG1 H 0 0 N N N 8.279 5.666 48.759 ? ? ? 11 VAL_LSN3 HG13 3HG1 H 0 0 N N N 9.319 6.287 47.584 ? ? ? 12 VAL_LSN3 HG21 1HG2 H 0 0 N N N 8.833 3.965 45.421 ? ? ? 13 VAL_LSN3 HG22 2HG2 H 0 0 N N N 10.527 4.557 45.853 ? ? ? 14 VAL_LSN3 HG23 3HG2 H 0 0 N N N 10.218 2.902 46.020 ? ? ? 15 VAL_LSN3 H1 H1 H 0 1 N N N 11.145 2.418 47.504 ? ? ? 16 VAL_LSN3 H2 H2 H 0 1 N N N 11.890 2.660 48.936 ? ? ? 17 VAL_LSN3 H3 H3 H 0 1 N N N 10.400 1.994 48.893 ? ? ? 18 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal VAL_LSN3 N CA SING N N 1 VAL_LSN3 CA C SING N N 2 VAL_LSN3 CA CB SING N N 3 VAL_LSN3 CA HA SING N N 4 VAL_LSN3 C O DOUB N N 5 VAL_LSN3 CB CG1 SING N N 6 VAL_LSN3 CB CG2 SING N N 7 VAL_LSN3 CB HB SING N N 8 VAL_LSN3 CG1 HG11 SING N N 9 VAL_LSN3 CG1 HG12 SING N N 10 VAL_LSN3 CG1 HG13 SING N N 11 VAL_LSN3 CG2 HG21 SING N N 12 VAL_LSN3 CG2 HG22 SING N N 13 VAL_LSN3 CG2 HG23 SING N N 14 VAL_LSN3 H1 N SING N N 15 VAL_LSN3 H2 N SING N N 16 VAL_LSN3 H3 N SING N N 17 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor VAL_LSN3 SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 CC(C)[C@@H]([C-]=O)[NH3+] VAL_LSN3 SMILES OpenEye/OEToolkits 1.4.2 CC(C)C([C-]=O)[NH3+] # _pdbx_chem_comp_identifier.comp_id VAL_LSN3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program OpenEye/Lexichem _pdbx_chem_comp_identifier.program_version 1.4 _pdbx_chem_comp_identifier.identifier [(2S)-3-methyl-1-oxo-butan-2-yl]azanium #