data_BJO # _chem_comp.id BJO _chem_comp.name "(4Z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2H-imidazol-2-ylidene}butanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C16 H15 N3 O6" _chem_comp.mon_nstd_parent_comp_id "LEU, LEU, GLY" _chem_comp.pdbx_synonyms "CHROMOPHORE (GLU-TYR-GLY)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-07 _chem_comp.pdbx_modified_date 2023-11-03 _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 345.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJO _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6JC6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal BJO OE1 OE1 O 0 1 N N N N N N 42.619 -10.289 155.713 1.076 -4.341 -0.765 OE1 BJO 1 BJO CD3 CD3 C 0 1 N N N N N N 42.057 -11.216 156.353 0.564 -4.129 0.309 CD3 BJO 2 BJO OE2 OE2 O 0 1 N N N N N N 41.916 -12.348 155.820 0.913 -4.866 1.376 OE2 BJO 3 BJO CG1 CG1 C 0 1 N N N N N N 41.555 -10.964 157.772 -0.461 -3.034 0.452 CG1 BJO 4 BJO CB1 CB1 C 0 1 N N N N N N 40.532 -9.832 157.774 -0.669 -2.350 -0.901 CB1 BJO 5 BJO CA1 CA1 C 0 1 N N N Y N N 39.593 -10.089 158.945 -1.694 -1.255 -0.757 CA1 BJO 6 BJO N1 N N 0 1 N N N Y Y N 38.746 -11.138 158.880 -3.002 -1.544 -0.847 N BJO 7 BJO C1 C1 C 0 1 N N N Y N N 39.930 -9.479 160.185 -1.282 0.065 -0.531 C1 BJO 8 BJO N2 N2 N 0 1 N N N Y N N 41.066 -8.651 160.320 -0.039 0.435 -0.303 N2 BJO 9 BJO CA2 CA2 C 0 1 N N N Y N N 41.169 -8.158 161.641 0.012 1.758 -0.128 CA2 BJO 10 BJO C2 C2 C 0 1 N N N Y N N 40.013 -8.722 162.414 -1.368 2.257 -0.266 C2 BJO 11 BJO O2 O2 O 0 1 N N N Y N N 39.735 -8.548 163.557 -1.747 3.410 -0.175 O2 BJO 12 BJO N3 N3 N 0 1 N N N Y N N 39.237 -9.557 161.465 -2.125 1.165 -0.520 N3 BJO 13 BJO CA3 CA3 C 0 1 N N N Y N N 38.014 -10.267 161.781 -3.573 1.149 -0.741 CA3 BJO 14 BJO C3 C C 0 1 N N N Y N Y 38.241 -11.759 161.950 -4.278 0.901 0.567 C BJO 15 BJO O3 O O 0 1 N N N Y N Y 37.245 -12.466 162.233 -3.637 0.754 1.581 O BJO 16 BJO CB2 CB2 C 0 1 N N N N N N 42.220 -7.303 162.038 1.157 2.524 0.135 CB2 BJO 17 BJO CG2 CG2 C 0 1 N N N N N N 42.417 -6.406 163.244 2.425 1.924 0.105 CG2 BJO 18 BJO CD1 CD1 C 0 1 N N N N N N 43.114 -5.219 163.106 2.568 0.595 -0.352 CD1 BJO 19 BJO CE1 CE1 C 0 1 N N N N N N 43.305 -4.416 164.217 3.795 0.016 -0.380 CE1 BJO 20 BJO CZ CZ C 0 1 N N N N N N 42.807 -4.808 165.451 4.926 0.740 0.046 CZ BJO 21 BJO OH OH O 0 1 N N N N N N 43.003 -4.008 166.578 6.032 0.216 0.020 OH BJO 22 BJO CE2 CE2 C 0 1 N N N N N N 42.122 -6.000 165.585 4.786 2.065 0.502 CE2 BJO 23 BJO CD2 CD2 C 0 1 N N N N N N 41.933 -6.800 164.476 3.561 2.649 0.526 CD2 BJO 24 BJO OXT OXT O 0 1 N Y N Y N Y 39.471 -12.187 161.782 -5.618 0.845 0.607 OXT BJO 25 BJO H1 H1 H 0 1 N N N N N N 42.284 -12.334 154.944 1.577 -5.554 1.236 H1 BJO 26 BJO H11 H11 H 0 1 N N N N N N 41.085 -11.880 158.159 -1.405 -3.461 0.792 H11 BJO 27 BJO H12 H12 H 0 1 N N N N N N 42.404 -10.688 158.414 -0.111 -2.302 1.179 H12 BJO 28 BJO H10 H10 H 0 1 N N N N N N 41.039 -8.864 157.900 0.274 -1.923 -1.241 H10 BJO 29 BJO H9 H9 H 0 1 N N N N N N 39.968 -9.830 156.830 -1.020 -3.083 -1.628 H9 BJO 30 BJO H2 H H 0 1 N Y N Y Y N 38.198 -11.177 159.716 -3.656 -0.971 -0.417 H BJO 31 BJO H H2 H 0 1 N N N Y Y N 38.142 -11.030 158.090 -3.293 -2.326 -1.342 H2 BJO 32 BJO HA31 H31 H 0 1 N N N Y N N 37.603 -9.863 162.718 -3.889 2.109 -1.148 H31 BJO 33 BJO HA32 H32 H 0 1 N N N Y N N 37.293 -10.109 160.966 -3.824 0.355 -1.445 H32 BJO 34 BJO H13 H13 H 0 1 N N N N N N 43.048 -7.284 161.345 1.062 3.576 0.361 H13 BJO 35 BJO H15 H15 H 0 1 N N N N N N 43.504 -4.923 162.144 1.701 0.040 -0.678 H15 BJO 36 BJO H16 H16 H 0 1 N N N N N N 43.842 -3.484 164.123 3.905 -1.000 -0.729 H16 BJO 37 BJO H18 H18 H 0 1 N N N N N N 41.738 -6.303 166.548 5.654 2.618 0.828 H18 BJO 38 BJO H19 H19 H 0 1 N N N N N N 41.405 -7.737 164.572 3.454 3.667 0.871 H19 BJO 39 BJO HXT HXT H 0 1 N Y N Y N Y 39.499 -13.128 161.908 -6.025 0.683 1.469 HXT BJO 40 # 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 BJO OE1 CD3 DOUB N N 1 BJO OE2 CD3 SING N N 2 BJO CD3 CG1 SING N N 3 BJO CG1 CB1 SING N N 4 BJO CB1 CA1 SING N N 5 BJO N1 CA1 SING N N 6 BJO CA1 C1 DOUB N Z 7 BJO C1 N2 SING N N 8 BJO C1 N3 SING N N 9 BJO N2 CA2 DOUB N N 10 BJO N3 CA3 SING N N 11 BJO N3 C2 SING N N 12 BJO CA2 CB2 SING N N 13 BJO CA2 C2 SING N N 14 BJO CA3 C3 SING N N 15 BJO C3 O3 DOUB N N 16 BJO CB2 CG2 DOUB N N 17 BJO C2 O2 DOUB N N 18 BJO CD1 CG2 SING N N 19 BJO CD1 CE1 DOUB N N 20 BJO CG2 CD2 SING N N 21 BJO CE1 CZ SING N N 22 BJO CD2 CE2 DOUB N N 23 BJO CZ CE2 SING N N 24 BJO CZ OH DOUB N N 25 BJO C3 OXT SING N N 26 BJO OE2 H1 SING N N 27 BJO CG1 H11 SING N N 28 BJO CG1 H12 SING N N 29 BJO CB1 H10 SING N N 30 BJO CB1 H9 SING N N 31 BJO N1 H2 SING N N 32 BJO N1 H SING N N 33 BJO CA3 HA31 SING N N 34 BJO CA3 HA32 SING N N 35 BJO CB2 H13 SING N N 36 BJO CD1 H15 SING N N 37 BJO CE1 H16 SING N N 38 BJO CE2 H18 SING N N 39 BJO CD2 H19 SING N N 40 BJO OXT HXT SING N N 41 # 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 BJO SMILES ACDLabs 12.01 "O=C(CC\C(=C2/N=C(\C=C1/C=CC(C=C1)=O)C(=O)N2CC(=O)O)N)O" BJO InChI InChI 1.03 "InChI=1S/C16H15N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7H,5-6,8,17H2,(H,21,22)(H,23,24)/b15-11-" BJO InChIKey InChI 1.03 XGBHJLIZOKMMSK-PTNGSMBKSA-N BJO SMILES_CANONICAL CACTVS 3.385 "NC(/CCC(O)=O)=C1/N=C(C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O" BJO SMILES CACTVS 3.385 "NC(CCC(O)=O)=C1N=C(C=C2C=CC(=O)C=C2)C(=O)N1CC(O)=O" BJO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=CC(=O)C=CC1=CC2=N/C(=C(\CCC(=O)O)/N)/N(C2=O)CC(=O)O" BJO SMILES "OpenEye OEToolkits" 2.0.6 "C1=CC(=O)C=CC1=CC2=NC(=C(CCC(=O)O)N)N(C2=O)CC(=O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier BJO "SYSTEMATIC NAME" ACDLabs 12.01 "(4Z)-4-amino-4-{1-(carboxymethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-1,5-dihydro-2H-imidazol-2-ylidene}butanoic acid" BJO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{Z})-4-azanyl-4-[1-(2-hydroxy-2-oxoethyl)-5-oxidanylidene-4-[(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)methyl]imidazol-2-ylidene]butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BJO "Create component" 2019-02-07 PDBJ BJO "Modify synonyms" 2019-02-14 PDBJ BJO "Initial release" 2019-03-20 RCSB BJO "Modify synonyms" 2021-03-01 PDBE BJO "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BJO _pdbx_chem_comp_synonyms.name "CHROMOPHORE (GLU-TYR-GLY)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #