data_KXV # _chem_comp.id KXV _chem_comp.name ;{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ac etic acid ; _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H17 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CHROMOPHORE (CYS-TYR-GLY)-3-OMeY" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-23 _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 351.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KXV _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 6NQS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 KXV N1 N N 0 1 N N N Y Y N 37.031 -3.563 19.398 -1.818 2.348 1.533 N KXV 1 KXV SG1 SG1 S 0 1 N N N N N N 40.155 -3.502 19.571 -3.879 3.333 -0.502 SG1 KXV 2 KXV CB1 CB1 C 0 1 N N N N N N 39.079 -3.203 18.146 -2.836 1.856 -0.639 CB1 KXV 3 KXV CA1 CA1 C 0 1 N N R Y N N 37.797 -2.569 18.668 -2.525 1.319 0.760 CA1 KXV 4 KXV C1 C1 C 0 1 N N N Y N N 36.992 -2.070 17.476 -1.658 0.091 0.646 C1 KXV 5 KXV N2 N2 N 0 1 N N N Y N N 37.294 -2.250 16.175 -0.366 0.116 0.544 N2 KXV 6 KXV N3 N3 N 0 1 N N N Y N N 35.866 -1.353 17.559 -2.132 -1.190 0.642 N3 KXV 7 KXV C2 C2 C 0 1 N N N Y N N 35.471 -1.109 16.333 -1.082 -2.033 0.526 C2 KXV 8 KXV O2 O2 O 0 1 N N N Y N N 34.504 -0.516 16.015 -1.112 -3.250 0.487 O2 KXV 9 KXV CA2 CA2 C 0 1 N N N Y N N 36.348 -1.669 15.464 0.106 -1.165 0.466 CA2 KXV 10 KXV CA3 CA3 C 0 1 N N N Y N N 35.191 -0.943 18.775 -3.540 -1.583 0.746 CA3 KXV 11 KXV CB2 CB2 C 0 1 N N N N N N 36.209 -1.566 14.154 1.421 -1.561 0.348 CB2 KXV 12 KXV CG2 CG2 C 0 1 Y N N N N N 36.863 -2.426 13.068 2.476 -0.559 0.182 CG2 KXV 13 KXV CD1 CD1 C 0 1 Y N N N N N 36.281 -2.439 11.807 3.795 -0.961 -0.069 CD1 KXV 14 KXV CD2 CD2 C 0 1 Y N N N N N 38.009 -3.167 13.303 2.169 0.807 0.268 CD2 KXV 15 KXV CE1 CE1 C 0 1 Y N N N N N 36.828 -3.189 10.781 4.783 -0.011 -0.230 CE1 KXV 16 KXV CE2 CE2 C 0 1 Y N N N N N 38.556 -3.911 12.276 3.163 1.746 0.111 CE2 KXV 17 KXV CZ CZ C 0 1 Y N N N N N 37.971 -3.921 11.019 4.469 1.345 -0.143 CZ KXV 18 KXV OH OH O 0 1 N N N N N N 38.544 -4.676 9.990 5.444 2.277 -0.302 OH KXV 19 KXV C3 C C 0 1 N N N Y N Y 34.918 0.562 18.739 -4.140 -1.670 -0.634 C KXV 20 KXV O3 O O 0 1 N N N Y N Y 34.227 1.081 19.654 -3.462 -1.428 -1.604 O KXV 21 KXV CF CF C 0 1 N N N N N N 35.438 -4.335 9.324 6.314 -1.803 -0.555 CF KXV 22 KXV O4 O4 O 0 1 N N N N N N 36.247 -3.188 9.533 6.063 -0.398 -0.479 O4 KXV 23 KXV H HN1 H 0 1 N N N Y Y N 37.564 -3.887 20.180 -1.658 2.042 2.481 HN1 KXV 24 KXV H2 HN2 H 0 1 N Y N Y Y N 36.178 -3.154 19.723 -0.951 2.605 1.086 HN2 KXV 25 KXV HG1 HG1 H 0 1 N N N N N N 41.201 -4.036 19.013 -4.069 3.690 -1.785 HG1 KXV 26 KXV HB11 HB11 H 0 0 N N N N N N 38.850 -4.153 17.642 -3.360 1.092 -1.213 HB11 KXV 27 KXV HB12 HB12 H 0 0 N N N N N N 39.574 -2.522 17.438 -1.905 2.114 -1.144 HB12 KXV 28 KXV HA1 HA1 H 0 1 N N N Y N N 38.048 -1.721 19.322 -3.456 1.060 1.265 HA1 KXV 29 KXV HA31 HA31 H 0 0 N N N Y N N 34.237 -1.484 18.863 -3.611 -2.555 1.234 HA31 KXV 30 KXV HA32 HA32 H 0 0 N N N Y N N 35.827 -1.177 19.641 -4.082 -0.841 1.332 HA32 KXV 31 KXV HB2 HB2 H 0 1 N N N N N N 35.555 -0.780 13.807 1.673 -2.611 0.379 HB2 KXV 32 KXV HD1 HD1 H 0 1 N N N N N N 35.390 -1.856 11.625 4.037 -2.012 -0.136 HD1 KXV 33 KXV HD2 HD2 H 0 1 N N N N N N 38.470 -3.163 14.279 1.153 1.121 0.456 HD2 KXV 34 KXV HE2 HE2 H 0 1 N N N N N N 39.449 -4.491 12.454 2.926 2.797 0.177 HE2 KXV 35 KXV H1 H1 H 0 1 N N N N N N 39.320 -5.118 10.315 5.566 2.566 -1.217 H1 KXV 36 KXV OXT OXT O 0 1 N Y N Y N Y 35.295 1.144 17.975 -5.429 -2.016 -0.785 OXT KXV 37 KXV H5 H2 H 0 1 N N N N N N 34.995 -4.293 8.318 6.045 -2.271 0.392 H2 KXV 38 KXV H3 H3 H 0 1 N N N N N N 36.056 -5.241 9.415 5.716 -2.235 -1.357 H3 KXV 39 KXV H4 H4 H 0 1 N N N N N N 34.636 -4.360 10.077 7.371 -1.973 -0.757 H4 KXV 40 KXV HXT HXT H 0 1 N Y N Y N Y 35.033 2.048 18.106 -5.769 -2.058 -1.689 HXT KXV 41 # 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 KXV CF O4 SING N N 1 KXV O4 CE1 SING N N 2 KXV OH CZ SING N N 3 KXV CE1 CZ DOUB Y N 4 KXV CE1 CD1 SING Y N 5 KXV CZ CE2 SING Y N 6 KXV CD1 CG2 DOUB Y N 7 KXV CE2 CD2 DOUB Y N 8 KXV CG2 CD2 SING Y N 9 KXV CG2 CB2 SING N N 10 KXV CB2 CA2 DOUB N Z 11 KXV CA2 N2 SING N N 12 KXV CA2 C2 SING N N 13 KXV O2 C2 DOUB N N 14 KXV N2 C1 DOUB N N 15 KXV C2 N3 SING N N 16 KXV C1 N3 SING N N 17 KXV C1 CA1 SING N N 18 KXV N3 CA3 SING N N 19 KXV CB1 CA1 SING N N 20 KXV CB1 SG1 SING N N 21 KXV CA1 N1 SING N N 22 KXV C3 CA3 SING N N 23 KXV C3 O3 DOUB N N 24 KXV N1 H SING N N 25 KXV N1 H2 SING N N 26 KXV SG1 HG1 SING N N 27 KXV CB1 HB11 SING N N 28 KXV CB1 HB12 SING N N 29 KXV CA1 HA1 SING N N 30 KXV CA3 HA31 SING N N 31 KXV CA3 HA32 SING N N 32 KXV CB2 HB2 SING N N 33 KXV CD1 HD1 SING N N 34 KXV CD2 HD2 SING N N 35 KXV CE2 HE2 SING N N 36 KXV OH H1 SING N N 37 KXV C3 OXT SING N N 38 KXV CF H5 SING N N 39 KXV CF H3 SING N N 40 KXV CF H4 SING N N 41 KXV OXT HXT SING N N 42 # 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 KXV SMILES ACDLabs 12.01 "NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2ccc(c(c2)OC)O" KXV InChI InChI 1.03 "InChI=1S/C15H17N3O5S/c1-23-12-5-8(2-3-11(12)19)4-10-15(22)18(6-13(20)21)14(17-10)9(16)7-24/h2-5,9,19,24H,6-7,16H2,1H3,(H,20,21)/b10-4-/t9-/m0/s1" KXV InChIKey InChI 1.03 FYVOFWNKVHJCRZ-SGRPLGENSA-N KXV SMILES_CANONICAL CACTVS 3.385 "COc1cc(ccc1O)\C=C2/N=C([C@@H](N)CS)N(CC(O)=O)C2=O" KXV SMILES CACTVS 3.385 "COc1cc(ccc1O)C=C2N=C([CH](N)CS)N(CC(O)=O)C2=O" KXV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O" KXV SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1O)C=C2C(=O)N(C(=N2)C(CS)N)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 KXV "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" KXV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-sulfanyl-ethyl]-4-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic 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 KXV "Create component" 2019-01-23 RCSB KXV "Initial release" 2019-06-12 RCSB KXV "Modify synonyms" 2020-06-05 PDBE KXV "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KXV _pdbx_chem_comp_synonyms.name "CHROMOPHORE (CYS-TYR-GLY)-3-OMeY" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #