data_7JH # _chem_comp.id 7JH _chem_comp.name "6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-02 _chem_comp.pdbx_modified_date 2021-03-13 _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 273.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7JH _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 5P9Q _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.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 7JH C4 C1 C 0 1 Y N N 0.635 15.016 24.986 -0.317 0.304 -0.066 C4 7JH 1 7JH C5 C2 C 0 1 Y N N 1.864 14.588 25.482 0.218 1.566 -0.351 C5 7JH 2 7JH C6 C3 C 0 1 Y N N 1.947 13.378 26.243 1.582 1.752 -0.414 C6 7JH 3 7JH C8 C4 C 0 1 N N N -0.122 10.760 27.508 4.593 -0.187 -0.039 C8 7JH 4 7JH C10 C5 C 0 1 N N N -1.617 12.317 26.411 2.838 -1.716 0.326 C10 7JH 5 7JH C17 C6 C 0 1 N N N -1.188 15.748 22.380 -2.217 2.128 1.455 C17 7JH 6 7JH C1 C7 C 0 1 Y N N 0.806 12.645 26.551 2.444 0.669 -0.191 C1 7JH 7 7JH C2 C8 C 0 1 Y N N -0.432 13.110 26.058 1.903 -0.604 0.097 C2 7JH 8 7JH C3 C9 C 0 1 Y N N -0.499 14.306 25.305 0.524 -0.781 0.159 C3 7JH 9 7JH N7 N1 N 0 1 N N N 0.961 11.463 27.291 3.791 0.813 -0.245 N7 7JH 10 7JH N9 N2 N 0 1 N N N -1.375 11.140 27.150 4.162 -1.445 0.244 N9 7JH 11 7JH O11 O1 O 0 1 N N N -2.783 12.638 26.161 2.438 -2.838 0.579 O11 7JH 12 7JH C12 C10 C 0 1 Y N N 0.534 16.311 24.230 -1.783 0.125 0.004 C12 7JH 13 7JH S13 S1 S 0 1 Y N N 1.435 17.632 24.719 -2.709 -1.163 -0.764 S13 7JH 14 7JH C14 C11 C 0 1 Y N N -0.258 16.634 23.119 -2.651 0.915 0.672 C14 7JH 15 7JH N15 N3 N 0 1 Y N N -0.080 17.950 22.689 -3.906 0.536 0.580 N15 7JH 16 7JH C16 C12 C 0 1 Y N N 0.776 18.606 23.445 -4.157 -0.516 -0.125 C16 7JH 17 7JH C18 C13 C 0 1 N N N 1.192 20.022 23.291 -5.530 -1.098 -0.344 C18 7JH 18 7JH O19 O2 O 0 1 N N N 3.161 12.984 26.679 2.090 2.982 -0.693 O19 7JH 19 7JH H1 H1 H 0 1 N N N 2.755 15.169 25.293 -0.444 2.402 -0.524 H1 7JH 20 7JH H2 H2 H 0 1 N N N -0.010 9.809 28.008 5.657 -0.011 -0.096 H2 7JH 21 7JH H3 H3 H 0 1 N N N -1.633 16.301 21.540 -2.136 2.983 0.785 H3 7JH 22 7JH H4 H4 H 0 1 N N N -0.637 14.878 21.995 -2.953 2.341 2.231 H4 7JH 23 7JH H5 H5 H 0 1 N N N -1.985 15.407 23.057 -1.248 1.935 1.916 H5 7JH 24 7JH H6 H6 H 0 1 N N N -1.461 14.669 24.974 0.110 -1.754 0.379 H6 7JH 25 7JH H7 H7 H 0 1 N N N -2.150 10.568 27.418 4.808 -2.154 0.388 H7 7JH 26 7JH H8 H8 H 0 1 N N N 0.671 20.466 22.430 -5.977 -0.651 -1.232 H8 7JH 27 7JH H9 H9 H 0 1 N N N 0.935 20.581 24.203 -5.449 -2.176 -0.481 H9 7JH 28 7JH H10 H10 H 0 1 N N N 2.279 20.069 23.126 -6.156 -0.888 0.523 H10 7JH 29 7JH H11 H11 H 0 1 N N N 3.075 12.173 27.167 2.251 3.527 0.089 H11 7JH 30 # # 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 7JH C17 C14 SING N N 1 7JH N15 C14 SING Y N 2 7JH N15 C16 DOUB Y N 3 7JH C14 C12 DOUB Y N 4 7JH C18 C16 SING N N 5 7JH C16 S13 SING Y N 6 7JH C12 S13 SING Y N 7 7JH C12 C4 SING N N 8 7JH C4 C3 DOUB Y N 9 7JH C4 C5 SING Y N 10 7JH C3 C2 SING Y N 11 7JH C5 C6 DOUB Y N 12 7JH C2 C10 SING N N 13 7JH C2 C1 DOUB Y N 14 7JH O11 C10 DOUB N N 15 7JH C6 C1 SING Y N 16 7JH C6 O19 SING N N 17 7JH C10 N9 SING N N 18 7JH C1 N7 SING N N 19 7JH N9 C8 SING N N 20 7JH N7 C8 DOUB N N 21 7JH C5 H1 SING N N 22 7JH C8 H2 SING N N 23 7JH C17 H3 SING N N 24 7JH C17 H4 SING N N 25 7JH C17 H5 SING N N 26 7JH C3 H6 SING N N 27 7JH N9 H7 SING N N 28 7JH C18 H8 SING N N 29 7JH C18 H9 SING N N 30 7JH C18 H10 SING N N 31 7JH O19 H11 SING N N 32 # # 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 7JH InChI InChI 1.03 "InChI=1S/C13H11N3O2S/c1-6-12(19-7(2)16-6)8-3-9-11(10(17)4-8)14-5-15-13(9)18/h3-5,17H,1-2H3,(H,14,15,18)" 7JH InChIKey InChI 1.03 FCTDLOYVTPYHMT-UHFFFAOYSA-N 7JH SMILES_CANONICAL CACTVS 3.385 "Cc1sc(c(C)n1)c2cc(O)c3N=CNC(=O)c3c2" 7JH SMILES CACTVS 3.385 "Cc1sc(c(C)n1)c2cc(O)c3N=CNC(=O)c3c2" 7JH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(sc(n1)C)c2cc3c(c(c2)O)N=CNC3=O" 7JH SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(sc(n1)C)c2cc3c(c(c2)O)N=CNC3=O" # _pdbx_chem_comp_identifier.comp_id 7JH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-oxidanyl-3~{H}-quinazolin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7JH "Create component" 2016-11-02 RCSB 7JH "Initial release" 2017-11-22 RCSB 7JH "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7JH _pdbx_chem_comp_synonyms.name "6-(2,4-dimethyl-1,3-thiazol-5-yl)-8-hydroxy-3H-quinazolin-4-one" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##