data_KY4 # _chem_comp.id KY4 _chem_comp.name "{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(2,3-difluoro-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 H13 F2 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CHROMOPHORE (CYS-TYR-GLY)-2,3-F" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-23 _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 357.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KY4 _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 6NQP _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 KY4 N1 N N 0 1 N N N Y Y N 27.323 20.533 54.492 -1.823 -2.414 -1.514 N KY4 1 KY4 SG1 SG1 S 0 1 N N N N N N 29.290 23.116 54.369 -3.834 -3.371 0.584 SG1 KY4 2 KY4 CB1 CB1 C 0 1 N N N N N N 28.744 22.051 55.737 -2.791 -1.890 0.674 CB1 KY4 3 KY4 CA1 CA1 C 0 1 N N R Y N N 28.556 20.615 55.257 -2.515 -1.375 -0.740 CA1 KY4 4 KY4 C1 C1 C 0 1 N N N Y N N 28.515 19.664 56.461 -1.648 -0.144 -0.666 C1 KY4 5 KY4 N2 N2 N 0 1 N N N Y N N 28.605 19.993 57.770 -0.354 -0.164 -0.590 N2 KY4 6 KY4 N3 N3 N 0 1 N N N Y N N 28.391 18.325 56.387 -2.125 1.137 -0.676 N3 KY4 7 KY4 C2 C2 C 0 1 N N N Y N N 28.401 17.847 57.611 -1.074 1.983 -0.596 C2 KY4 8 KY4 O2 O2 O 0 1 N N N Y N N 28.301 16.701 57.904 -1.106 3.201 -0.579 O2 KY4 9 KY4 CA2 CA2 C 0 1 N N N Y N N 28.543 18.884 58.486 0.116 1.119 -0.538 CA2 KY4 10 KY4 CA3 CA3 C 0 1 N N N Y N N 28.250 17.522 55.186 -3.535 1.526 -0.760 CA3 KY4 11 KY4 CB2 CB2 C 0 1 N N N N N N 28.564 18.713 59.804 1.432 1.520 -0.452 CB2 KY4 12 KY4 CG2 CG2 C 0 1 Y N N N N N 28.260 19.764 60.884 2.488 0.527 -0.254 CG2 KY4 13 KY4 CD1 CD1 C 0 1 Y N N N N N 27.835 19.336 62.139 3.761 0.928 0.187 CD1 KY4 14 KY4 CD2 CD2 C 0 1 Y N N N N N 28.406 21.125 60.646 2.234 -0.830 -0.498 CD2 KY4 15 KY4 CE1 CE1 C 0 1 Y N N N N N 27.556 20.257 63.132 4.751 -0.015 0.372 CE1 KY4 16 KY4 CE2 CE2 C 0 1 Y N N N N N 28.124 22.044 61.646 3.230 -1.760 -0.309 CE2 KY4 17 KY4 CZ CZ C 0 1 Y N N N N N 27.694 21.610 62.893 4.490 -1.359 0.122 CZ KY4 18 KY4 OH OH O 0 1 N N N N N N 27.412 22.528 63.915 5.467 -2.283 0.305 OH KY4 19 KY4 C3 C C 0 1 N N N Y N Y 29.335 16.461 55.093 -4.109 1.637 0.629 C KY4 20 KY4 O3 O O 0 1 N N N Y N Y 29.292 15.623 54.154 -3.411 1.414 1.591 O KY4 21 KY4 F1 F1 F 0 1 N N N N N N 27.139 19.833 64.349 5.976 0.367 0.796 F1 KY4 22 KY4 F2 F2 F 0 1 N N N N N N 27.678 18.008 62.416 4.014 2.233 0.429 F2 KY4 23 KY4 H HN1 H 0 1 N N N Y Y N 27.190 19.595 54.172 -0.945 -2.662 -1.083 HN1 KY4 24 KY4 H2 HN2 H 0 1 N Y N Y Y N 26.553 20.800 55.072 -2.410 -3.226 -1.633 HN2 KY4 25 KY4 HG1 HG1 H 0 1 N N N N N N 29.395 24.273 54.952 -3.993 -3.708 1.876 HG1 KY4 26 KY4 HB11 HB11 H 0 0 N N N N N N 29.502 22.069 56.534 -3.304 -1.118 1.248 HB11 KY4 27 KY4 HB12 HB12 H 0 0 N N N N N N 27.789 22.429 56.130 -1.848 -2.138 1.160 HB12 KY4 28 KY4 HA1 HA1 H 0 1 N N N Y N N 29.409 20.340 54.619 -3.458 -1.126 -1.227 HA1 KY4 29 KY4 HA31 HA31 H 0 0 N N N Y N N 28.317 18.180 54.307 -3.617 2.488 -1.265 HA31 KY4 30 KY4 HA32 HA32 H 0 0 N N N Y N N 27.267 17.028 55.200 -4.087 0.772 -1.322 HA32 KY4 31 KY4 HB2 HB2 H 0 1 N N N N N N 28.824 17.725 60.155 1.684 2.568 -0.531 HB2 KY4 32 KY4 HD2 HD2 H 0 1 N N N N N N 28.740 21.469 59.678 1.256 -1.145 -0.832 HD2 KY4 33 KY4 HE2 HE2 H 0 1 N N N N N N 28.239 23.101 61.454 3.033 -2.805 -0.497 HE2 KY4 34 KY4 H1 H1 H 0 1 N N N N N N 27.133 22.060 64.693 6.005 -2.448 -0.482 H1 KY4 35 KY4 OXT OXT O 0 1 N Y N Y N Y 30.591 16.767 55.420 -5.394 1.984 0.799 OXT KY4 36 KY4 HXT HXT H 0 1 N Y N Y N Y 31.190 16.280 54.867 -5.717 2.042 1.709 HXT KY4 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 KY4 O3 C3 DOUB N N 1 KY4 SG1 CB1 SING N N 2 KY4 N1 CA1 SING N N 3 KY4 C3 CA3 SING N N 4 KY4 CA3 N3 SING N N 5 KY4 CA1 CB1 SING N N 6 KY4 CA1 C1 SING N N 7 KY4 N3 C1 SING N N 8 KY4 N3 C2 SING N N 9 KY4 C1 N2 DOUB N N 10 KY4 C2 O2 DOUB N N 11 KY4 C2 CA2 SING N N 12 KY4 N2 CA2 SING N N 13 KY4 CA2 CB2 DOUB N Z 14 KY4 CB2 CG2 SING N N 15 KY4 CD2 CG2 DOUB Y N 16 KY4 CD2 CE2 SING Y N 17 KY4 CG2 CD1 SING Y N 18 KY4 CE2 CZ DOUB Y N 19 KY4 CD1 F2 SING N N 20 KY4 CD1 CE1 DOUB Y N 21 KY4 CZ CE1 SING Y N 22 KY4 CZ OH SING N N 23 KY4 CE1 F1 SING N N 24 KY4 N1 H SING N N 25 KY4 N1 H2 SING N N 26 KY4 SG1 HG1 SING N N 27 KY4 CB1 HB11 SING N N 28 KY4 CB1 HB12 SING N N 29 KY4 CA1 HA1 SING N N 30 KY4 CA3 HA31 SING N N 31 KY4 CA3 HA32 SING N N 32 KY4 CB2 HB2 SING N N 33 KY4 CD2 HD2 SING N N 34 KY4 CE2 HE2 SING N N 35 KY4 OH H1 SING N N 36 KY4 C3 OXT SING N N 37 KY4 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 KY4 SMILES ACDLabs 12.01 "NC(CS)C1=N/C(C(N1CC(O)=O)=O)=C\c2c(F)c(F)c(cc2)O" KY4 InChI InChI 1.03 "InChI=1S/C14H13F2N3O4S/c15-11-6(1-2-9(20)12(11)16)3-8-14(23)19(4-10(21)22)13(18-8)7(17)5-24/h1-3,7,20,24H,4-5,17H2,(H,21,22)/b8-3-/t7-/m0/s1" KY4 InChIKey InChI 1.03 AYDHXKGHIMQYFI-UGWYQVJNSA-N KY4 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(F)c2F)C(=O)N1CC(O)=O" KY4 SMILES CACTVS 3.385 "N[CH](CS)C1=NC(=Cc2ccc(O)c(F)c2F)C(=O)N1CC(O)=O" KY4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O)F)F)O" KY4 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)F)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 KY4 "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" KY4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{Z})-2-[(1~{R})-1-azanyl-2-sulfanyl-ethyl]-4-[[2,3-bis(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 KY4 "Create component" 2019-01-23 RCSB KY4 "Initial release" 2019-06-12 RCSB KY4 "Modify synonyms" 2021-03-13 RCSB KY4 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KY4 _pdbx_chem_comp_synonyms.name "CHROMOPHORE (CYS-TYR-GLY)-2,3-F" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? #