data_KZV # _chem_comp.id KZV _chem_comp.name ;{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ace tic acid ; _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H14 F N3 O4 S" _chem_comp.mon_nstd_parent_comp_id "CYS, TYR, GLY" _chem_comp.pdbx_synonyms "CHROMOPHORE (CYS-TYR-GLY)-3F" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-28 _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 339.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZV _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 6NQK _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 KZV N1 N N 0 1 N N N Y Y N 3.923 3.765 19.405 -0.997 2.251 1.577 N KZV 1 KZV SG1 SG1 S 0 1 N N N N N N 0.799 3.752 19.646 -2.923 3.633 -0.358 SG1 KZV 2 KZV CB1 CB1 C 0 1 N N N N N N 1.842 3.243 18.248 -2.152 2.004 -0.568 CB1 KZV 3 KZV CA1 CA1 C 0 1 N N R Y N N 3.174 2.701 18.763 -1.894 1.381 0.805 CA1 KZV 4 KZV C1 C1 C 0 1 N N N Y N N 3.992 2.135 17.605 -1.253 0.028 0.631 C1 KZV 5 KZV N2 N2 N 0 1 N N N Y N N 3.731 2.279 16.292 0.020 -0.164 0.483 N2 KZV 6 KZV N3 N3 N 0 1 N N N Y N N 5.108 1.397 17.732 -1.940 -1.153 0.613 N3 KZV 7 KZV C2 C2 C 0 1 N N N Y N N 5.528 1.092 16.524 -1.053 -2.158 0.440 C2 KZV 8 KZV O2 O2 O 0 1 N N N Y N N 6.492 0.452 16.252 -1.291 -3.351 0.373 O2 KZV 9 KZV CA2 CA2 C 0 1 N N N Y N N 4.669 1.644 15.621 0.264 -1.504 0.357 CA2 KZV 10 KZV CA3 CA3 C 0 1 N N N Y N N 5.730 1.021 18.992 -3.390 -1.304 0.758 CA3 KZV 11 KZV CB2 CB2 C 0 1 N N N N N N 4.804 1.520 14.312 1.487 -2.114 0.183 CB2 KZV 12 KZV CG2 CG2 C 0 1 Y N N N N N 4.186 2.421 13.236 2.692 -1.301 0.002 CG2 KZV 13 KZV CD1 CD1 C 0 1 Y N N N N N 4.852 2.532 12.025 3.914 -1.914 -0.306 CD1 KZV 14 KZV CD2 CD2 C 0 1 Y N N N N N 2.991 3.101 13.422 2.626 0.094 0.132 CD2 KZV 15 KZV CE1 CE1 C 0 1 Y N N N N N 4.344 3.322 11.009 5.043 -1.145 -0.480 CE1 KZV 16 KZV CE2 CE2 C 0 1 Y N N N N N 2.479 3.895 12.405 3.763 0.852 -0.039 CE2 KZV 17 KZV CZ CZ C 0 1 Y N N N N N 3.156 4.006 11.197 4.973 0.237 -0.351 CZ KZV 18 KZV OH OH O 0 1 N N N N N N 2.643 4.802 10.165 6.089 0.989 -0.523 OH KZV 19 KZV C3 C C 0 1 N N N Y N Y 6.028 -0.476 19.038 -4.039 -1.247 -0.600 C KZV 20 KZV O3 O O 0 1 N N N Y N Y 6.943 -0.916 19.782 -3.361 -1.095 -1.588 O KZV 21 KZV F F F 0 1 N N N N N N 1.310 4.564 12.588 3.702 2.196 0.085 F KZV 22 KZV H HN1 H 0 1 N N N Y Y N 3.389 4.138 20.164 -0.862 1.895 2.511 HN1 KZV 23 KZV H2 HN2 H 0 1 N Y N Y Y N 4.787 3.401 19.752 -0.113 2.370 1.105 HN2 KZV 24 KZV HG1 HG1 H 0 1 N N N N N N -0.271 4.179 19.044 -3.089 4.054 -1.624 H4 KZV 25 KZV HB11 HB11 H 0 0 N N N N N N 2.028 4.110 17.597 -2.817 1.358 -1.141 H5 KZV 26 KZV HB12 HB12 H 0 0 N N N N N N 1.326 2.459 17.675 -1.207 2.115 -1.100 H6 KZV 27 KZV HA1 HA1 H 0 1 N N N Y N N 2.975 1.895 19.485 -2.839 1.270 1.337 H7 KZV 28 KZV HA31 HA31 H 0 0 N N N Y N N 6.672 1.578 19.107 -3.610 -2.264 1.226 H9 KZV 29 KZV HA32 HA32 H 0 0 N N N Y N N 5.050 1.277 19.818 -3.778 -0.499 1.381 H10 KZV 30 KZV HB2 HB2 H 0 1 N N N N N N 5.413 0.699 13.964 1.557 -3.192 0.179 H12 KZV 31 KZV HD1 HD1 H 0 1 N N N N N N 5.777 1.996 11.873 3.971 -2.988 -0.406 H13 KZV 32 KZV HD2 HD2 H 0 1 N N N N N N 2.459 3.013 14.358 1.686 0.572 0.365 H14 KZV 33 KZV HE1 HE1 H 0 1 N N N N N N 4.874 3.405 10.071 5.984 -1.617 -0.721 H15 KZV 34 KZV H1 H1 H 0 1 N N N N N N 1.829 5.202 10.448 6.232 1.278 -1.435 H16 KZV 35 KZV OXT OXT O 0 1 N Y N Y N Y 4.866 -1.254 18.750 -5.372 -1.364 -0.712 OXT KZV 36 KZV HXT HXT H 0 1 N Y N Y N Y 4.926 -2.091 19.196 -5.743 -1.321 -1.604 HXT KZV 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 KZV OH CZ SING N N 1 KZV CE1 CZ DOUB Y N 2 KZV CE1 CD1 SING Y N 3 KZV CZ CE2 SING Y N 4 KZV CD1 CG2 DOUB Y N 5 KZV CE2 F SING N N 6 KZV CE2 CD2 DOUB Y N 7 KZV CG2 CD2 SING Y N 8 KZV CG2 CB2 SING N N 9 KZV CB2 CA2 DOUB N Z 10 KZV CA2 N2 SING N N 11 KZV CA2 C2 SING N N 12 KZV O2 C2 DOUB N N 13 KZV N2 C1 DOUB N N 14 KZV C2 N3 SING N N 15 KZV C1 N3 SING N N 16 KZV C1 CA1 SING N N 17 KZV N3 CA3 SING N N 18 KZV CB1 CA1 SING N N 19 KZV CB1 SG1 SING N N 20 KZV CA1 N1 SING N N 21 KZV CA3 C3 SING N N 22 KZV C3 O3 DOUB N N 23 KZV N1 H SING N N 24 KZV N1 H2 SING N N 25 KZV SG1 HG1 SING N N 26 KZV CB1 HB11 SING N N 27 KZV CB1 HB12 SING N N 28 KZV CA1 HA1 SING N N 29 KZV CA3 HA31 SING N N 30 KZV CA3 HA32 SING N N 31 KZV CB2 HB2 SING N N 32 KZV CD1 HD1 SING N N 33 KZV CD2 HD2 SING N N 34 KZV CE1 HE1 SING N N 35 KZV OH H1 SING N N 36 KZV C3 OXT SING N N 37 KZV 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 KZV SMILES ACDLabs 12.01 "NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2cc(F)c(cc2)O" KZV InChI InChI 1.03 "InChI=1S/C14H14FN3O4S/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" KZV InChIKey InChI 1.03 VLHZURFNMGSQIL-VIFPVBQESA-N KZV SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(F)c2)C(=O)N1CC(O)=O" KZV SMILES CACTVS 3.385 "N[CH](CS)C1=NC(=Cc2ccc(O)c(F)c2)C(=O)N1CC(O)=O" KZV 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)F)O" KZV SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)F)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 KZV "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" KZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-sulfanyl-ethyl]-4-[(3-fluoranyl-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 KZV "Create component" 2019-01-28 RCSB KZV "Initial release" 2019-06-12 RCSB KZV "Modify synonyms" 2020-06-05 PDBE KZV "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KZV _pdbx_chem_comp_synonyms.name "CHROMOPHORE (CYS-TYR-GLY)-3F" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #