data_KZ1 # _chem_comp.id KZ1 _chem_comp.name "{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H12 F3 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id "CYS, TYR, GLY" _chem_comp.pdbx_synonyms "CHROMOPHORE (CYS-TYR-GLY)-(2,3,5-F3Y)" _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 375.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZ1 _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 6NQQ _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 KZ1 N1 N N 0 1 N N N Y Y N 28.230 20.080 54.404 1.842 2.390 -1.456 N KZ1 1 KZ1 SG1 SG1 S 0 1 N N N N N N 30.229 22.424 54.852 3.812 3.407 0.653 SG1 KZ1 2 KZ1 CB1 CB1 C 0 1 N N N N N N 28.948 21.908 56.011 2.845 1.873 0.718 CB1 KZ1 3 KZ1 CA1 CA1 C 0 1 N N R Y N N 29.067 20.413 55.830 2.589 1.372 -0.705 CA1 KZ1 4 KZ1 C1 C1 C 0 1 N N N Y N N 28.885 19.372 56.867 1.785 0.098 -0.651 C1 KZ1 5 KZ1 N2 N2 N 0 1 N N N Y N N 28.809 19.534 58.111 0.492 0.052 -0.570 N2 KZ1 6 KZ1 N3 N3 N 0 1 N N N Y N N 28.885 18.099 56.569 2.325 -1.157 -0.687 N3 KZ1 7 KZ1 C2 C2 C 0 1 N N N Y N N 28.783 17.395 57.656 1.319 -2.056 -0.620 C2 KZ1 8 KZ1 O2 O2 O 0 1 N N N Y N N 28.738 16.210 57.743 1.411 -3.271 -0.627 O2 KZ1 9 KZ1 CA2 CA2 C 0 1 N N N Y N N 28.726 18.353 58.721 0.087 -1.254 -0.541 CA2 KZ1 10 KZ1 CA3 CA3 C 0 1 N N N Y N N 28.948 17.526 55.279 3.753 -1.473 -0.783 CA3 KZ1 11 KZ1 CB2 CB2 C 0 1 N N N N N N 28.602 18.080 60.053 -1.207 -1.722 -0.459 CB2 KZ1 12 KZ1 CG2 CG2 C 0 1 Y N N N N N 28.489 19.115 61.070 -2.311 -0.788 -0.237 CG2 KZ1 13 KZ1 CD1 CD1 C 0 1 Y N N N N N 27.827 18.889 62.244 -3.559 -1.261 0.199 CD1 KZ1 14 KZ1 CD2 CD2 C 0 1 Y N N N N N 29.055 20.352 60.862 -2.125 0.586 -0.454 CD2 KZ1 15 KZ1 CE1 CE1 C 0 1 Y N N N N N 27.757 19.851 63.149 -4.596 -0.372 0.407 CE1 KZ1 16 KZ1 CE2 CE2 C 0 1 Y N N N N N 28.937 21.290 61.794 -3.167 1.461 -0.244 CE2 KZ1 17 KZ1 CZ CZ C 0 1 Y N N N N N 28.306 21.051 62.941 -4.405 0.987 0.184 CZ KZ1 18 KZ1 OH OH O 0 1 N N N N N N 28.222 21.994 63.850 -5.428 1.856 0.389 OH KZ1 19 KZ1 C3 C C 0 1 N N N Y N Y 30.331 16.581 55.366 4.337 -1.582 0.602 C KZ1 20 KZ1 O3 O O 0 1 N N N Y N Y 29.848 15.788 54.666 3.633 -1.412 1.570 O KZ1 21 KZ1 F1 F1 F 0 1 N N N N N N 27.127 19.632 64.271 -5.798 -0.825 0.827 F1 KZ1 22 KZ1 F2 F2 F 0 1 N N N N N N 27.258 17.703 62.486 -3.745 -2.581 0.416 F2 KZ1 23 KZ1 F3 F3 F 0 1 N N N N N N 29.475 22.470 61.581 -2.988 2.784 -0.453 F3 KZ1 24 KZ1 H HN1 H 0 1 N N N Y Y N 28.266 19.098 54.217 0.955 2.585 -1.017 HN1 KZ1 25 KZ1 H2 HN2 H 0 1 N Y N Y Y N 27.277 20.366 54.503 2.387 3.232 -1.562 HN2 KZ1 26 KZ1 HG1 HG1 H 0 1 N N N N N N 30.182 23.719 54.957 3.959 3.727 1.951 HG1 KZ1 27 KZ1 HB11 HB11 H 0 0 N N N N N N 29.173 22.219 57.042 3.398 1.118 1.275 HB11 KZ1 28 KZ1 HB12 HB12 H 0 0 N N N N N N 27.954 22.282 55.723 1.893 2.065 1.212 HB12 KZ1 29 KZ1 HA1 HA1 H 0 1 N N N Y N N 30.112 20.280 55.514 3.541 1.180 -1.199 HA1 KZ1 30 KZ1 HA31 HA31 H 0 0 N N N Y N N 28.059 16.911 55.074 3.881 -2.421 -1.306 HA31 KZ1 31 KZ1 HA32 HB32 H 0 0 N N N Y N N 29.045 18.301 54.504 4.264 -0.683 -1.332 HB32 KZ1 32 KZ1 HB2 HB2 H 0 1 N N N N N N 28.587 17.047 60.367 -1.406 -2.779 -0.559 HB2 KZ1 33 KZ1 HD2 HD2 H 0 1 N N N N N N 29.591 20.558 59.947 -1.166 0.957 -0.786 HD2 KZ1 34 KZ1 H1 H1 H 0 1 N N N N N N 28.664 22.775 63.538 -5.469 2.209 1.288 H1 KZ1 35 KZ1 OXT OXT O 0 1 N Y N Y N Y 31.642 16.280 55.788 5.639 -1.867 0.761 OXT KZ1 36 KZ1 HXT HXT H 0 1 N Y N Y N Y 31.913 15.450 55.413 5.968 -1.926 1.668 HXT KZ1 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 KZ1 SG1 CB1 SING N N 1 KZ1 CB1 CA1 SING N N 2 KZ1 CA1 C1 SING N N 3 KZ1 C1 N2 DOUB N N 4 KZ1 C1 N3 SING N N 5 KZ1 N2 CA2 SING N N 6 KZ1 N3 C2 SING N N 7 KZ1 N3 CA3 SING N N 8 KZ1 C2 O2 DOUB N N 9 KZ1 C2 CA2 SING N N 10 KZ1 CA2 CB2 DOUB N Z 11 KZ1 CA3 C3 SING N N 12 KZ1 CB2 CG2 SING N N 13 KZ1 CG2 CD1 DOUB Y N 14 KZ1 CG2 CD2 SING Y N 15 KZ1 CD1 CE1 SING Y N 16 KZ1 CD1 F2 SING N N 17 KZ1 CD2 CE2 DOUB Y N 18 KZ1 CE1 CZ DOUB Y N 19 KZ1 CE1 F1 SING N N 20 KZ1 CE2 CZ SING Y N 21 KZ1 CE2 F3 SING N N 22 KZ1 CZ OH SING N N 23 KZ1 C3 O3 DOUB N N 24 KZ1 CA1 N1 SING N N 25 KZ1 N1 H SING N N 26 KZ1 N1 H2 SING N N 27 KZ1 SG1 HG1 SING N N 28 KZ1 CB1 HB11 SING N N 29 KZ1 CB1 HB12 SING N N 30 KZ1 CA1 HA1 SING N N 31 KZ1 CA3 HA31 SING N N 32 KZ1 CA3 HA32 SING N N 33 KZ1 CB2 HB2 SING N N 34 KZ1 CD2 HD2 SING N N 35 KZ1 OH H1 SING N N 36 KZ1 C3 OXT SING N N 37 KZ1 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 KZ1 SMILES ACDLabs 12.01 "NC(CS)C1=N/C(C(N1CC(=O)O)=O)=C\c2c(c(c(c(c2)F)O)F)F" KZ1 InChI InChI 1.03 "InChI=1S/C14H12F3N3O4S/c15-6-1-5(10(16)11(17)12(6)23)2-8-14(24)20(3-9(21)22)13(19-8)7(18)4-25/h1-2,7,23,25H,3-4,18H2,(H,21,22)/b8-2-/t7-/m0/s1" KZ1 InChIKey InChI 1.03 VDIXBRGMPGKZJS-CRCMBFRGSA-N KZ1 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CS)C1=N\C(=C/c2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O" KZ1 SMILES CACTVS 3.385 "N[CH](CS)C1=NC(=Cc2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O" KZ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(c(c(c(c1F)O)F)F)/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O" KZ1 SMILES "OpenEye OEToolkits" 2.0.7 "c1c(c(c(c(c1F)O)F)F)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 KZ1 "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid" KZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-sulfanyl-ethyl]-5-oxidanylidene-4-[[2,3,5-tris(fluoranyl)-4-oxidanyl-phenyl]methylidene]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 KZ1 "Create component" 2019-01-25 RCSB KZ1 "Initial release" 2019-06-12 RCSB KZ1 "Modify synonyms" 2021-03-13 RCSB KZ1 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KZ1 _pdbx_chem_comp_synonyms.name "CHROMOPHORE (CYS-TYR-GLY)-(2,3,5-F3Y)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #