data_KZG # _chem_comp.id KZG _chem_comp.name ;{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}aceti c acid ; _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H14 I N3 O4 S" _chem_comp.mon_nstd_parent_comp_id "CYS, TYR, GLY" _chem_comp.pdbx_synonyms "CHROMOPHORE (CYS-TYR-GLY)3-I" _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 447.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZG _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 6NQO _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 KZG N1 N N 0 1 N N N Y Y N -13.874 -22.372 2.516 -1.350 2.011 1.544 N KZG 1 KZG SG1 SG1 S 0 1 N N N N N N -13.939 -25.445 2.387 -2.803 3.871 -0.404 SG1 KZG 2 KZG CB1 CB1 C 0 1 N N N N N N -15.292 -24.312 1.959 -2.539 2.086 -0.596 CB1 KZG 3 KZG CA1 CA1 C 0 1 N N R Y N N -14.705 -22.985 1.465 -2.466 1.430 0.784 CA1 KZG 4 KZG C1 C1 C 0 1 N N N Y N N -15.817 -22.036 1.091 -2.247 -0.052 0.625 C1 KZG 5 KZG N2 N2 N 0 1 N N N Y N N -17.074 -22.225 1.359 -1.085 -0.607 0.473 N2 KZG 6 KZG N3 N3 N 0 1 N N N Y N N -15.615 -20.858 0.425 -3.246 -0.984 0.629 N3 KZG 7 KZG C2 C2 C 0 1 N N N Y N N -16.815 -20.272 0.251 -2.691 -2.205 0.470 C2 KZG 8 KZG O2 O2 O 0 1 N N N Y N N -17.051 -19.213 -0.294 -3.265 -3.278 0.423 O2 KZG 9 KZG CA2 CA2 C 0 1 N N N Y N N -17.792 -21.164 0.885 -1.242 -1.961 0.359 CA2 KZG 10 KZG CA3 CA3 C 0 1 N N N Y N N -14.323 -20.332 -0.022 -4.677 -0.706 0.781 CA3 KZG 11 KZG CB2 CB2 C 0 1 N N N N N N -19.147 -20.913 0.913 -0.251 -2.901 0.184 CB2 KZG 12 KZG CG2 CG2 C 0 1 Y N N N N N -20.189 -21.527 1.748 1.135 -2.475 -0.023 CG2 KZG 13 KZG CD1 CD1 C 0 1 Y N N N N N -21.305 -20.748 2.095 1.477 -1.119 0.080 CD1 KZG 14 KZG CD2 CD2 C 0 1 Y N N N N N -20.122 -22.861 2.178 2.126 -3.422 -0.320 CD2 KZG 15 KZG CE1 CE1 C 0 1 Y N N N N N -22.318 -21.278 2.843 2.783 -0.727 -0.115 CE1 KZG 16 KZG CE2 CE2 C 0 1 Y N N N N N -21.143 -23.382 2.939 3.417 -3.021 -0.512 CE2 KZG 17 KZG CZ CZ C 0 1 Y N N N N N -22.246 -22.596 3.265 3.756 -1.676 -0.414 CZ KZG 18 KZG OH OH O 0 1 N N N N N N -23.265 -23.106 3.997 5.042 -1.287 -0.607 OH KZG 19 KZG C3 C C 0 1 N N N Y N Y -14.306 -19.953 -1.477 -5.291 -0.483 -0.577 C KZG 20 KZG O3 O O 0 1 N N N Y N Y -13.622 -19.017 -1.825 -4.605 -0.549 -1.569 O KZG 21 KZG I I I 0 1 N N N N N N -23.986 -20.113 3.351 3.303 1.296 0.037 I KZG 22 KZG H HN1 H 0 1 N N N Y Y N -13.136 -22.999 2.766 -1.320 1.641 2.482 HN1 KZG 23 KZG H2 HN2 H 0 1 N Y N Y Y N -13.484 -21.517 2.176 -0.473 1.863 1.068 HN2 KZG 24 KZG HG1 HG1 H 0 1 N N N N N N -14.586 -26.502 2.780 -2.846 4.308 -1.675 H4 KZG 25 KZG HB11 HB11 H 0 0 N N N N N N -15.914 -24.130 2.848 -3.367 1.655 -1.159 H5 KZG 26 KZG HB12 HB12 H 0 0 N N N N N N -15.908 -24.759 1.165 -1.606 1.912 -1.131 H6 KZG 27 KZG HA1 HA1 H 0 1 N N N Y N N -14.087 -23.181 0.576 -3.399 1.604 1.320 H7 KZG 28 KZG HA31 HA31 H 0 0 N N N Y N N -13.555 -21.101 0.147 -5.162 -1.553 1.265 H9 KZG 29 KZG HA32 HA32 H 0 0 N N N Y N N -14.085 -19.439 0.574 -4.811 0.187 1.391 H10 KZG 30 KZG HB2 HB2 H 0 1 N N N N N N -19.492 -20.157 0.223 -0.496 -3.953 0.199 H12 KZG 31 KZG HD1 HD1 H 0 1 N N N N N N -21.363 -19.720 1.767 0.720 -0.385 0.312 H13 KZG 32 KZG HD2 HD2 H 0 1 N N N N N N -19.274 -23.475 1.913 1.868 -4.468 -0.396 H14 KZG 33 KZG HE2 HE2 H 0 1 N N N N N N -21.089 -24.404 3.285 4.179 -3.752 -0.740 H15 KZG 34 KZG H1 H1 H 0 1 N N N N N N -23.078 -24.012 4.213 5.576 -1.280 0.199 H16 KZG 35 KZG OXT OXT O 0 1 N Y N Y N Y -14.758 -20.889 -2.302 -6.601 -0.210 -0.684 OXT KZG 36 KZG HXT HXT H 0 1 N Y N Y N Y -14.461 -20.703 -3.185 -6.950 -0.075 -1.576 HXT KZG 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 KZG O3 C3 DOUB N N 1 KZG C3 CA3 SING N N 2 KZG O2 C2 DOUB N N 3 KZG CA3 N3 SING N N 4 KZG C2 N3 SING N N 5 KZG C2 CA2 SING N N 6 KZG N3 C1 SING N N 7 KZG CA2 CB2 DOUB N Z 8 KZG CA2 N2 SING N N 9 KZG CB2 CG2 SING N N 10 KZG C1 N2 DOUB N N 11 KZG C1 CA1 SING N N 12 KZG CA1 CB1 SING N N 13 KZG CA1 N1 SING N N 14 KZG CG2 CD1 DOUB Y N 15 KZG CG2 CD2 SING Y N 16 KZG CB1 SG1 SING N N 17 KZG CD1 CE1 SING Y N 18 KZG CD2 CE2 DOUB Y N 19 KZG CE1 CZ DOUB Y N 20 KZG CE1 I SING N N 21 KZG CE2 CZ SING Y N 22 KZG CZ OH SING N N 23 KZG N1 H SING N N 24 KZG N1 H2 SING N N 25 KZG SG1 HG1 SING N N 26 KZG CB1 HB11 SING N N 27 KZG CB1 HB12 SING N N 28 KZG CA1 HA1 SING N N 29 KZG CA3 HA31 SING N N 30 KZG CA3 HA32 SING N N 31 KZG CB2 HB2 SING N N 32 KZG CD1 HD1 SING N N 33 KZG CD2 HD2 SING N N 34 KZG CE2 HE2 SING N N 35 KZG OH H1 SING N N 36 KZG C3 OXT SING N N 37 KZG 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 KZG SMILES ACDLabs 12.01 "NC(CS)C1=N/C(C(N1CC(O)=O)=O)=C\c2cc(c(cc2)O)I" KZG InChI InChI 1.03 "InChI=1S/C14H14IN3O4S/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)/b10-4-/t9-/m0/s1" KZG InChIKey InChI 1.03 UESGSZPXJWVZOG-SGRPLGENSA-N KZG SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(I)c2)C(=O)N1CC(O)=O" KZG SMILES CACTVS 3.385 "N[CH](CS)C1=NC(=Cc2ccc(O)c(I)c2)C(=O)N1CC(O)=O" KZG 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)I)O" KZG SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)I)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 KZG "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" KZG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-sulfanyl-ethyl]-4-[(3-iodanyl-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 KZG "Create component" 2019-01-28 RCSB KZG "Initial release" 2019-06-12 RCSB KZG "Modify synonyms" 2020-06-05 PDBE KZG "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KZG _pdbx_chem_comp_synonyms.name "CHROMOPHORE (CYS-TYR-GLY)3-I" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #