data_KZ4 # _chem_comp.id KZ4 _chem_comp.name "{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-bromo-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 Br N3 O4 S" _chem_comp.mon_nstd_parent_comp_id "CYS, TYR, GLY" _chem_comp.pdbx_synonyms "CHROMOPHORE (CYS-TYR-GLY)3-Br" _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 400.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZ4 _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 6NQN _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 KZ4 N1 N N 0 1 N N N Y Y N -14.492 21.913 -2.802 -1.162 2.095 1.535 N KZ4 1 KZ4 SG1 SG1 S 0 1 N N N N N N -14.448 25.038 -2.557 -2.804 3.799 -0.405 SG1 KZ4 2 KZ4 CB1 CB1 C 0 1 N N N N N N -15.820 23.893 -2.239 -2.364 2.050 -0.598 CB1 KZ4 3 KZ4 CA1 CA1 C 0 1 N N R Y N N -15.259 22.559 -1.748 -2.217 1.405 0.781 CA1 KZ4 4 KZ4 C1 C1 C 0 1 N N N Y N N -16.397 21.634 -1.339 -1.852 -0.048 0.621 C1 KZ4 5 KZ4 N2 N2 N 0 1 N N N Y N N -17.710 21.824 -1.577 -0.641 -0.485 0.467 N2 KZ4 6 KZ4 N3 N3 N 0 1 N N N Y N N -16.245 20.481 -0.668 -2.754 -1.075 0.624 N3 KZ4 7 KZ4 C2 C2 C 0 1 N N N Y N N -17.444 19.966 -0.499 -2.080 -2.234 0.458 C2 KZ4 8 KZ4 O2 O2 O 0 1 N N N Y N N -17.708 18.950 0.048 -2.544 -3.359 0.409 O2 KZ4 9 KZ4 CA2 CA2 C 0 1 N N N Y N N -18.356 20.801 -1.066 -0.663 -1.847 0.352 CA2 KZ4 10 KZ4 CA3 CA3 C 0 1 N N N Y N N -14.974 19.910 -0.245 -4.204 -0.941 0.782 CA3 KZ4 11 KZ4 CB2 CB2 C 0 1 N N N N N N -19.654 20.556 -1.054 0.418 -2.684 0.176 CB2 KZ4 12 KZ4 CG2 CG2 C 0 1 Y N N N N N -20.728 21.196 -1.938 1.756 -2.121 -0.020 CG2 KZ4 13 KZ4 CD1 CD1 C 0 1 Y N N N N N -21.820 20.419 -2.302 1.962 -0.739 0.096 CD1 KZ4 14 KZ4 CD2 CD2 C 0 1 Y N N N N N -20.671 22.525 -2.337 2.836 -2.963 -0.318 CD2 KZ4 15 KZ4 CE1 CE1 C 0 1 Y N N N N N -22.820 20.966 -3.083 3.222 -0.217 -0.088 CE1 KZ4 16 KZ4 CE2 CE2 C 0 1 Y N N N N N -21.679 23.066 -3.121 4.092 -2.430 -0.500 CE2 KZ4 17 KZ4 CZ CZ C 0 1 Y N N N N N -22.759 22.275 -3.488 4.290 -1.058 -0.389 CZ KZ4 18 KZ4 OH OH O 0 1 N N N N N N -23.813 22.764 -4.268 5.530 -0.537 -0.570 OH KZ4 19 KZ4 C3 C C 0 1 N N N Y N Y -14.941 19.539 1.236 -4.843 -0.775 -0.573 C KZ4 20 KZ4 O3 O O 0 1 N N N Y N Y -14.128 18.666 1.636 -4.158 -0.770 -1.568 O KZ4 21 KZ4 BR BR BR 0 0 N N N N N N -24.358 19.930 -3.645 3.503 1.647 0.068 BR KZ4 22 KZ4 H HN1 H 0 1 N N N Y Y N -14.132 21.042 -2.467 -1.089 1.730 2.473 HN1 KZ4 23 KZ4 H2 HN2 H 0 1 N Y N Y Y N -15.084 21.747 -3.591 -0.276 2.035 1.054 HN2 KZ4 24 KZ4 HG1 HG1 H 0 1 N N N N N N -15.074 26.104 -2.959 -2.898 4.230 -1.675 HG1 KZ4 25 KZ4 HB11 HB11 H 0 0 N N N N N N -16.483 24.318 -1.471 -3.147 1.538 -1.157 HB11 KZ4 26 KZ4 HB12 HB12 H 0 0 N N N N N N -16.389 23.734 -3.167 -1.420 1.970 -1.139 HB12 KZ4 27 KZ4 HA1 HA1 H 0 1 N N N Y N N -14.615 22.742 -0.875 -3.161 1.485 1.322 HA1 KZ4 28 KZ4 HA31 HA31 H 0 0 N N N Y N N -14.785 19.002 -0.837 -4.601 -1.834 1.264 HA31 KZ4 29 KZ4 HA32 HA32 H 0 0 N N N Y N N -14.179 20.646 -0.438 -4.424 -0.068 1.397 HA32 KZ4 30 KZ4 HB2 HB2 H 0 1 N N N N N N -19.996 19.821 -0.340 0.278 -3.755 0.182 HB2 KZ4 31 KZ4 HD1 HD1 H 0 1 N N N N N N -21.887 19.392 -1.976 1.135 -0.086 0.330 HD1 KZ4 32 KZ4 HD2 HD2 H 0 1 N N N N N N -19.837 23.141 -2.035 2.684 -4.029 -0.405 HD2 KZ4 33 KZ4 HE2 HE2 H 0 1 N N N N N N -21.624 24.095 -3.444 4.925 -3.077 -0.730 HE2 KZ4 34 KZ4 H1 H1 H 0 1 N N N N N N -24.450 22.073 -4.409 5.725 -0.293 -1.485 H1 KZ4 35 KZ4 OXT OXT O 0 1 N Y N Y N Y -15.409 20.453 2.077 -6.174 -0.634 -0.674 OXT KZ4 36 KZ4 HXT HXT H 0 1 N Y N Y N Y -15.035 20.312 2.939 -6.539 -0.531 -1.564 HXT KZ4 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 KZ4 OH CZ SING N N 1 KZ4 BR CE1 SING N N 2 KZ4 CZ CE2 DOUB Y N 3 KZ4 CZ CE1 SING Y N 4 KZ4 CE2 CD2 SING Y N 5 KZ4 CE1 CD1 DOUB Y N 6 KZ4 N1 CA1 SING N N 7 KZ4 SG1 CB1 SING N N 8 KZ4 CD2 CG2 DOUB Y N 9 KZ4 CD1 CG2 SING Y N 10 KZ4 CB1 CA1 SING N N 11 KZ4 CG2 CB2 SING N N 12 KZ4 CA1 C1 SING N N 13 KZ4 N2 C1 DOUB N N 14 KZ4 N2 CA2 SING N N 15 KZ4 C1 N3 SING N N 16 KZ4 CA2 CB2 DOUB N Z 17 KZ4 CA2 C2 SING N N 18 KZ4 N3 C2 SING N N 19 KZ4 N3 CA3 SING N N 20 KZ4 C2 O2 DOUB N N 21 KZ4 CA3 C3 SING N N 22 KZ4 C3 O3 DOUB N N 23 KZ4 N1 H SING N N 24 KZ4 N1 H2 SING N N 25 KZ4 SG1 HG1 SING N N 26 KZ4 CB1 HB11 SING N N 27 KZ4 CB1 HB12 SING N N 28 KZ4 CA1 HA1 SING N N 29 KZ4 CA3 HA31 SING N N 30 KZ4 CA3 HA32 SING N N 31 KZ4 CB2 HB2 SING N N 32 KZ4 CD1 HD1 SING N N 33 KZ4 CD2 HD2 SING N N 34 KZ4 CE2 HE2 SING N N 35 KZ4 OH H1 SING N N 36 KZ4 C3 OXT SING N N 37 KZ4 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 KZ4 SMILES ACDLabs 12.01 "NC(CS)C=1N(C(=O)C(N=1)=[C@H]c2cc(c(cc2)O)Br)CC(=O)O" KZ4 InChI InChI 1.03 "InChI=1S/C14H14BrN3O4S/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" KZ4 InChIKey InChI 1.03 TUXBTSGJXNQHMJ-SGRPLGENSA-N KZ4 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(Br)c2)C(=O)N1CC(O)=O" KZ4 SMILES CACTVS 3.385 "N[CH](CS)C1=NC(=Cc2ccc(O)c(Br)c2)C(=O)N1CC(O)=O" KZ4 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)Br)O" KZ4 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)Br)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 KZ4 "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" KZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-sulfanyl-ethyl]-4-[(3-bromanyl-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 KZ4 "Create component" 2019-01-25 RCSB KZ4 "Initial release" 2019-06-12 RCSB KZ4 "Modify synonyms" 2021-03-01 PDBE KZ4 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KZ4 _pdbx_chem_comp_synonyms.name "CHROMOPHORE (CYS-TYR-GLY)3-Br" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #