data_KY7 # _chem_comp.id KY7 _chem_comp.name "{(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)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 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CHROMOPHORE (CYS-TYR-GLY)-3-NO2" _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 366.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KY7 _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 6NQR _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 KY7 N1 N N 0 1 N N N Y Y N -11.250 -24.660 0.247 2.155 -2.210 -1.206 N KY7 1 KY7 SG1 SG1 S 0 1 N N N N N N -11.230 -27.295 0.355 4.198 -3.566 0.721 SG1 KY7 2 KY7 CB1 CB1 C 0 1 N N N N N N -12.615 -26.590 -0.512 3.059 -2.197 1.070 CB1 KY7 3 KY7 CA1 CA1 C 0 1 N N S Y N N -12.734 -25.296 -0.023 2.839 -1.381 -0.205 CA1 KY7 4 KY7 C1 C1 C 0 1 N N N Y N N -13.608 -24.504 -0.693 1.992 -0.175 0.111 C1 KY7 5 KY7 N2 N2 N 0 1 N N N Y N N -14.851 -24.632 -0.553 0.696 -0.171 0.109 N2 KY7 6 KY7 N3 N3 N 0 1 N N N Y N N -13.344 -23.501 -1.522 2.492 1.053 0.443 N3 KY7 7 KY7 C2 C2 C 0 1 N N N Y N N -14.455 -22.960 -1.923 1.454 1.890 0.665 C2 KY7 8 KY7 O2 O2 O 0 1 N N N Y N N -14.529 -22.040 -2.685 1.507 3.065 0.981 O2 KY7 9 KY7 CA2 CA2 C 0 1 N N N Y N N -15.509 -23.739 -1.272 0.247 1.078 0.438 CA2 KY7 10 KY7 CA3 CA3 C 0 1 N N N Y N N -12.049 -23.033 -1.906 3.911 1.402 0.541 CA3 KY7 11 KY7 CB2 CB2 C 0 1 N N N N N N -16.899 -23.606 -1.349 -1.064 1.490 0.542 CB2 KY7 12 KY7 CG2 CG2 C 0 1 Y N N N N N -17.816 -24.579 -0.670 -2.149 0.587 0.151 CG2 KY7 13 KY7 CD1 CD1 C 0 1 Y N N N N N -19.197 -24.394 -0.642 -3.484 0.949 0.381 CD1 KY7 14 KY7 CD2 CD2 C 0 1 Y N N N N N -17.304 -25.699 -0.052 -1.857 -0.641 -0.460 CD2 KY7 15 KY7 CE1 CE1 C 0 1 Y N N N N N -20.030 -25.310 -0.013 -4.497 0.095 0.010 CE1 KY7 16 KY7 CE2 CE2 C 0 1 Y N N N N N -18.137 -26.597 0.560 -2.871 -1.480 -0.824 CE2 KY7 17 KY7 CZ CZ C 0 1 Y N N N N N -19.478 -26.406 0.584 -4.195 -1.123 -0.590 CZ KY7 18 KY7 OH OH O 0 1 N N N N N N -20.252 -27.309 1.200 -5.196 -1.964 -0.954 OH KY7 19 KY7 C3 C C 0 1 N N N Y N Y -11.921 -22.208 -3.377 4.388 1.944 -0.782 C KY7 20 KY7 O3 O O 0 1 N N N Y N Y -11.033 -21.548 -2.985 3.621 2.030 -1.711 O KY7 21 KY7 OB OB O 0 1 N N N N N N -22.294 -26.025 0.006 -6.173 1.538 0.776 OB KY7 22 KY7 NA NA N 1 1 N N N N N N -21.480 -25.107 -0.033 -5.908 0.471 0.250 NA KY7 23 KY7 OA OA O -1 1 N N N N N N -21.847 -23.979 -0.159 -6.805 -0.285 -0.078 OA KY7 24 KY7 H HN1 H 0 1 N N N Y Y N -10.689 -25.322 0.744 2.682 -3.047 -1.403 HN1 KY7 25 KY7 H2 HN2 H 0 1 N Y N Y Y N -10.815 -24.445 -0.628 1.217 -2.435 -0.910 HN2 KY7 26 KY7 HG1 HG1 H 0 1 N N N N N N -11.178 -28.493 -0.147 4.297 -4.187 1.911 HG1 KY7 27 KY7 HB11 HB11 H 0 0 N N N N N N -13.530 -27.165 -0.308 2.105 -2.597 1.414 HB11 KY7 28 KY7 HB12 HB12 H 0 0 N N N N N N -12.425 -26.576 -1.595 3.485 -1.558 1.842 HB12 KY7 29 KY7 HA1 HA1 H 0 1 N N N Y N N -13.146 -25.404 0.991 3.801 -1.055 -0.599 HA1 KY7 30 KY7 HA31 HA31 H 0 0 N N N Y N N -11.385 -23.908 -1.960 4.047 2.158 1.314 HA31 KY7 31 KY7 HA32 HA32 H 0 0 N N N Y N N -11.696 -22.354 -1.116 4.487 0.513 0.798 HA32 KY7 32 KY7 HB2 HB2 H 0 1 N N N N N N -17.321 -22.785 -1.909 -1.291 2.479 0.913 HB2 KY7 33 KY7 HD1 HD1 H 0 1 N N N N N N -19.626 -23.524 -1.117 -3.716 1.895 0.848 HD1 KY7 34 KY7 HD2 HD2 H 0 1 N N N N N N -16.238 -25.870 -0.050 -0.831 -0.922 -0.643 HD2 KY7 35 KY7 HE1 HE1 H 0 1 N N N N N N -17.718 -27.473 1.032 -2.644 -2.425 -1.294 HE1 KY7 36 KY7 H1 H1 H 0 1 N N N N N N -21.163 -27.147 0.983 -5.519 -1.824 -1.855 H1 KY7 37 KY7 OXT OXT O 0 1 N Y N Y N Y -11.780 -22.770 -5.469 5.665 2.332 -0.927 OXT KY7 38 KY7 HXT HXT H 0 1 N Y N Y N Y -10.987 -22.405 -5.843 5.924 2.673 -1.794 HXT KY7 39 # 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 KY7 C3 O3 DOUB N N 1 KY7 C3 CA3 SING N N 2 KY7 O2 C2 DOUB N N 3 KY7 C2 N3 SING N N 4 KY7 C2 CA2 SING N N 5 KY7 CA3 N3 SING N N 6 KY7 N3 C1 SING N N 7 KY7 CB2 CA2 DOUB N Z 8 KY7 CB2 CG2 SING N N 9 KY7 CA2 N2 SING N N 10 KY7 C1 N2 DOUB N N 11 KY7 C1 CA1 SING N N 12 KY7 CG2 CD1 DOUB Y N 13 KY7 CG2 CD2 SING Y N 14 KY7 CD1 CE1 SING Y N 15 KY7 CB1 CA1 SING N N 16 KY7 CB1 SG1 SING N N 17 KY7 OA NA SING N N 18 KY7 CD2 CE2 DOUB Y N 19 KY7 NA CE1 SING N N 20 KY7 NA OB DOUB N N 21 KY7 CA1 N1 SING N N 22 KY7 CE1 CZ DOUB Y N 23 KY7 CE2 CZ SING Y N 24 KY7 CZ OH SING N N 25 KY7 N1 H SING N N 26 KY7 N1 H2 SING N N 27 KY7 SG1 HG1 SING N N 28 KY7 CB1 HB11 SING N N 29 KY7 CB1 HB12 SING N N 30 KY7 CA1 HA1 SING N N 31 KY7 CA3 HA31 SING N N 32 KY7 CA3 HA32 SING N N 33 KY7 CB2 HB2 SING N N 34 KY7 CD1 HD1 SING N N 35 KY7 CD2 HD2 SING N N 36 KY7 CE2 HE1 SING N N 37 KY7 OH H1 SING N N 38 KY7 C3 OXT SING N N 39 KY7 OXT HXT SING N N 40 # 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 KY7 SMILES ACDLabs 12.01 "NC(CS)C1=N/C(C(N1CC(=O)O)=O)=C\c2cc(c(cc2)O)[N+](=O)[O-]" KY7 InChI InChI 1.03 "InChI=1S/C14H14N4O6S/c15-8(6-25)13-16-9(14(22)17(13)5-12(20)21)3-7-1-2-11(19)10(4-7)18(23)24/h1-4,8,19,25H,5-6,15H2,(H,20,21)/b9-3-/t8-/m1/s1" KY7 InChIKey InChI 1.03 KQMHCDZTMFZTFX-MMEMACFNSA-N KY7 SMILES_CANONICAL CACTVS 3.385 "N[C@H](CS)C1=N\C(=C/c2ccc(O)c(c2)[N+]([O-])=O)C(=O)N1CC(O)=O" KY7 SMILES CACTVS 3.385 "N[CH](CS)C1=NC(=Cc2ccc(O)c(c2)[N+]([O-])=O)C(=O)N1CC(O)=O" KY7 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)[N+](=O)[O-])O" KY7 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)[N+](=O)[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 KY7 "SYSTEMATIC NAME" ACDLabs 12.01 "{(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid" KY7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{Z})-2-[(1~{S})-1-azanyl-2-sulfanyl-ethyl]-4-[(3-nitro-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 KY7 "Create component" 2019-01-23 RCSB KY7 "Initial release" 2019-06-12 RCSB KY7 "Modify synonyms" 2021-03-01 PDBE KY7 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KY7 _pdbx_chem_comp_synonyms.name "CHROMOPHORE (CYS-TYR-GLY)-3-NO2" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #