data_KZ7 # _chem_comp.id KZ7 _chem_comp.name "{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H14 Cl N3 O4 S" _chem_comp.mon_nstd_parent_comp_id "CYS, TYR, GLY" _chem_comp.pdbx_synonyms "CHROMOPHORE (CYS-TYR-GLY)3-Cl" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-25 _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 355.797 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZ7 _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 6NQL _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 KZ7 N1 N N 0 1 N N N Y Y N 36.735 -3.277 19.289 -1.864 2.339 1.552 N KZ7 1 KZ7 SG1 SG1 S 0 1 N N N N N N 39.970 -3.219 19.567 -3.888 3.395 -0.485 SG1 KZ7 2 KZ7 CB1 CB1 C 0 1 N N N N N N 38.865 -3.015 18.133 -2.883 1.891 -0.629 CB1 KZ7 3 KZ7 CA1 CA1 C 0 1 N N R Y N N 37.575 -2.330 18.587 -2.594 1.336 0.766 CA1 KZ7 4 KZ7 C1 C1 C 0 1 N N N Y N N 36.787 -1.811 17.393 -1.759 0.087 0.646 C1 KZ7 5 KZ7 N2 N2 N 0 1 N N N Y N N 37.054 -2.016 16.086 -0.466 0.078 0.552 N2 KZ7 6 KZ7 N3 N3 N 0 1 N N N Y N N 35.692 -1.036 17.497 -2.267 -1.182 0.630 N3 KZ7 7 KZ7 C2 C2 C 0 1 N N N Y N N 35.285 -0.767 16.275 -1.239 -2.051 0.512 C2 KZ7 8 KZ7 O2 O2 O 0 1 N N N Y N N 34.335 -0.130 15.976 -1.300 -3.266 0.463 O2 KZ7 9 KZ7 CA2 CA2 C 0 1 N N N Y N N 36.125 -1.382 15.392 -0.027 -1.214 0.465 CA2 KZ7 10 KZ7 CA3 CA3 C 0 1 N N N Y N N 35.070 -0.614 18.748 -3.685 -1.538 0.724 CA3 KZ7 11 KZ7 CB2 CB2 C 0 1 N N N N N N 35.989 -1.289 14.075 1.277 -1.644 0.351 CB2 KZ7 12 KZ7 CG2 CG2 C 0 1 Y N N N N N 36.670 -2.166 13.014 2.359 -0.668 0.198 CG2 KZ7 13 KZ7 CD1 CD1 C 0 1 Y N N N N N 36.003 -2.352 11.816 3.668 -1.103 -0.049 CD1 KZ7 14 KZ7 CD2 CD2 C 0 1 Y N N N N N 37.917 -2.761 13.198 2.088 0.704 0.294 CD2 KZ7 15 KZ7 CE1 CE1 C 0 1 Y N N N N N 36.568 -3.124 10.823 4.680 -0.181 -0.197 CE1 KZ7 16 KZ7 CE2 CE2 C 0 1 Y N N N N N 38.479 -3.548 12.198 3.108 1.616 0.150 CE2 KZ7 17 KZ7 CZ CZ C 0 1 Y N N N N N 37.798 -3.720 11.001 4.404 1.180 -0.101 CZ KZ7 18 KZ7 OH OH O 0 1 N N N N N N 38.312 -4.482 9.946 5.405 2.084 -0.248 OH KZ7 19 KZ7 C3 C C 0 1 N N N Y N Y 34.852 0.899 18.797 -4.280 -1.598 -0.659 C KZ7 20 KZ7 O3 O O 0 1 N N N Y N Y 33.940 1.412 19.502 -3.591 -1.367 -1.625 O KZ7 21 KZ7 CL CL CL 0 0 N N N N N N 35.728 -3.371 9.292 6.301 -0.716 -0.510 CL KZ7 22 KZ7 H HN1 H 0 1 N N N Y Y N 37.228 -3.637 20.082 -1.717 2.022 2.498 HN1 KZ7 23 KZ7 H2 HN2 H 0 1 N Y N Y Y N 35.900 -2.819 19.595 -0.988 2.577 1.110 HN2 KZ7 24 KZ7 HG1 HG1 H 0 1 N N N N N N 41.001 -3.803 19.033 -4.062 3.766 -1.766 HG1 KZ7 25 KZ7 HB11 HB11 H 0 0 N N N N N N 38.628 -4.001 17.708 -3.425 1.147 -1.212 HB11 KZ7 26 KZ7 HB12 HB12 H 0 0 N N N N N N 39.362 -2.397 17.371 -1.943 2.129 -1.128 HB12 KZ7 27 KZ7 HA1 HA1 H 0 1 N N N Y N N 37.829 -1.487 19.246 -3.534 1.098 1.265 HA1 KZ7 28 KZ7 HA31 HA31 H 0 0 N N N Y N N 34.097 -1.117 18.848 -3.783 -2.512 1.204 HA31 KZ7 29 KZ7 HA32 HA32 H 0 0 N N N Y N N 35.721 -0.906 19.585 -4.210 -0.787 1.313 HA32 KZ7 30 KZ7 HB1 HB1 H 0 1 N N N N N N 35.330 -0.515 13.711 1.501 -2.700 0.374 HB1 KZ7 31 KZ7 HD1 HD1 H 0 1 N N N N N N 35.039 -1.892 11.659 3.883 -2.159 -0.123 HD1 KZ7 32 KZ7 HD2 HD2 H 0 1 N N N N N N 38.451 -2.610 14.124 1.080 1.045 0.479 HD2 KZ7 33 KZ7 HE2 HE2 H 0 1 N N N N N N 39.437 -4.021 12.352 2.900 2.673 0.222 HE2 KZ7 34 KZ7 H1 H1 H 0 1 N N N N N N 39.158 -4.836 10.193 5.541 2.376 -1.160 H1 KZ7 35 KZ7 OXT OXT O 0 1 N Y N Y N Y 35.465 1.515 18.240 -5.576 -1.909 -0.819 OXT KZ7 36 KZ7 HXT HXT H 0 1 N Y N Y N Y 35.209 2.420 18.372 -5.913 -1.935 -1.725 HXT KZ7 37 # 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 KZ7 CL CE1 SING N N 1 KZ7 OH CZ SING N N 2 KZ7 CE1 CZ DOUB Y N 3 KZ7 CE1 CD1 SING Y N 4 KZ7 CZ CE2 SING Y N 5 KZ7 CD1 CG2 DOUB Y N 6 KZ7 CE2 CD2 DOUB Y N 7 KZ7 CG2 CD2 SING Y N 8 KZ7 CG2 CB2 SING N N 9 KZ7 CB2 CA2 DOUB N Z 10 KZ7 CA2 N2 SING N N 11 KZ7 CA2 C2 SING N N 12 KZ7 O2 C2 DOUB N N 13 KZ7 N2 C1 DOUB N N 14 KZ7 C2 N3 SING N N 15 KZ7 C1 N3 SING N N 16 KZ7 C1 CA1 SING N N 17 KZ7 N3 CA3 SING N N 18 KZ7 CB1 CA1 SING N N 19 KZ7 CB1 SG1 SING N N 20 KZ7 CA1 N1 SING N N 21 KZ7 CA3 C3 SING N N 22 KZ7 C3 O3 DOUB N N 23 KZ7 N1 H SING N N 24 KZ7 N1 H2 SING N N 25 KZ7 SG1 HG1 SING N N 26 KZ7 CB1 HB11 SING N N 27 KZ7 CB1 HB12 SING N N 28 KZ7 CA1 HA1 SING N N 29 KZ7 CA3 HA31 SING N N 30 KZ7 CA3 HA32 SING N N 31 KZ7 CB2 HB1 SING N N 32 KZ7 CD1 HD1 SING N N 33 KZ7 CD2 HD2 SING N N 34 KZ7 CE2 HE2 SING N N 35 KZ7 OH H1 SING N N 36 KZ7 C3 OXT SING N N 37 KZ7 OXT HXT SING N N 38 # 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 KZ7 SMILES ACDLabs 12.01 "NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2ccc(c(c2)Cl)O" KZ7 InChI InChI 1.03 "InChI=1S/C14H14ClN3O4S/c15-8-3-7(1-2-11(8)19)4-10-14(22)18(5-12(20)21)13(17-10)9(16)6-23/h1-4,9,19,23H,5-6,16H2,(H,20,21)/t9-/m0/s1" KZ7 InChIKey InChI 1.03 BIXSGMYMNORNHX-VIFPVBQESA-N KZ7 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(Cl)c2)C(=O)N1CC(O)=O" KZ7 SMILES CACTVS 3.385 "N[CH](CS)C1=NC(=Cc2ccc(O)c(Cl)c2)C(=O)N1CC(O)=O" KZ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O)Cl)O" KZ7 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)Cl)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 KZ7 "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" KZ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-sulfanyl-ethyl]-4-[(3-chloranyl-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 KZ7 "Create component" 2019-01-25 RCSB KZ7 "Initial release" 2019-06-12 RCSB KZ7 "Modify synonyms" 2021-03-01 PDBE KZ7 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KZ7 _pdbx_chem_comp_synonyms.name "CHROMOPHORE (CYS-TYR-GLY)3-Cl" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #