data_5QX # _chem_comp.id 5QX _chem_comp.name 1-methyl-3,4-dihydroquinoxalin-2-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-12 _chem_comp.pdbx_modified_date 2016-05-20 _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 162.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5QX _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 5EPS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 5QX O O1 O 0 1 N N N 14.605 0.451 -8.634 -3.111 -0.095 -0.028 O 5QX 1 5QX C C1 C 0 1 N N N 14.436 1.016 -7.549 -1.936 0.197 -0.103 C 5QX 2 5QX CA C2 C 0 1 N N N 15.398 1.913 -7.071 -1.539 1.630 -0.350 CA 5QX 3 5QX N N1 N 0 1 N N N 15.244 2.248 -5.637 -0.226 1.876 0.265 N 5QX 4 5QX CAJ C3 C 0 1 Y N N 14.011 2.065 -5.030 0.759 0.889 0.126 CAJ 5QX 5 5QX CAE C4 C 0 1 Y N N 13.760 2.619 -3.779 2.103 1.218 0.108 CAE 5QX 6 5QX CAC C5 C 0 1 Y N N 12.521 2.427 -3.185 3.052 0.220 -0.034 CAC 5QX 7 5QX CAD C6 C 0 1 Y N N 11.546 1.681 -3.839 2.659 -1.100 -0.159 CAD 5QX 8 5QX CAF C7 C 0 1 Y N N 11.806 1.126 -5.087 1.317 -1.435 -0.141 CAF 5QX 9 5QX CAK C8 C 0 1 Y N N 13.039 1.325 -5.687 0.361 -0.444 0.004 CAK 5QX 10 5QX NAL N2 N 0 1 N N N 13.298 0.776 -6.885 -1.002 -0.762 0.042 NAL 5QX 11 5QX CAA C9 C 0 1 N N N 12.327 -0.172 -7.462 -1.416 -2.154 0.235 CAA 5QX 12 5QX H1 H1 H 0 1 N N N 16.392 1.466 -7.218 -1.479 1.812 -1.423 H1 5QX 13 5QX H2 H2 H 0 1 N N N 15.325 2.843 -7.654 -2.280 2.295 0.093 H2 5QX 14 5QX H3 H3 H 0 1 N N N 15.904 1.690 -5.134 -0.047 2.697 0.751 H3 5QX 15 5QX H4 H4 H 0 1 N N N 14.523 3.193 -3.275 2.410 2.249 0.205 H4 5QX 16 5QX H5 H5 H 0 1 N N N 12.314 2.856 -2.216 4.101 0.474 -0.048 H5 5QX 17 5QX H6 H6 H 0 1 N N N 10.582 1.532 -3.375 3.405 -1.873 -0.271 H6 5QX 18 5QX H7 H7 H 0 1 N N N 11.049 0.541 -5.588 1.016 -2.468 -0.239 H7 5QX 19 5QX H8 H8 H 0 1 N N N 11.455 -0.255 -6.797 -2.504 -2.213 0.233 H8 5QX 20 5QX H9 H9 H 0 1 N N N 12.003 0.191 -8.449 -1.017 -2.767 -0.574 H9 5QX 21 5QX H10 H10 H 0 1 N N N 12.799 -1.159 -7.571 -1.034 -2.518 1.189 H10 5QX 22 # 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 5QX O C DOUB N N 1 5QX C CA SING N N 2 5QX C NAL SING N N 3 5QX CAA NAL SING N N 4 5QX CA N SING N N 5 5QX NAL CAK SING N N 6 5QX CAK CAF DOUB Y N 7 5QX CAK CAJ SING Y N 8 5QX N CAJ SING N N 9 5QX CAF CAD SING Y N 10 5QX CAJ CAE DOUB Y N 11 5QX CAD CAC DOUB Y N 12 5QX CAE CAC SING Y N 13 5QX CA H1 SING N N 14 5QX CA H2 SING N N 15 5QX N H3 SING N N 16 5QX CAE H4 SING N N 17 5QX CAC H5 SING N N 18 5QX CAD H6 SING N N 19 5QX CAF H7 SING N N 20 5QX CAA H8 SING N N 21 5QX CAA H9 SING N N 22 5QX CAA H10 SING N N 23 # 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 5QX InChI InChI 1.03 "InChI=1S/C9H10N2O/c1-11-8-5-3-2-4-7(8)10-6-9(11)12/h2-5,10H,6H2,1H3" 5QX InChIKey InChI 1.03 JFWAVAHCZRTHLM-UHFFFAOYSA-N 5QX SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)CNc2ccccc12" 5QX SMILES CACTVS 3.385 "CN1C(=O)CNc2ccccc12" 5QX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 CN1c2ccccc2NCC1=O 5QX SMILES "OpenEye OEToolkits" 2.0.4 CN1c2ccccc2NCC1=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 5QX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 1-methyl-3,4-dihydroquinoxalin-2-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 5QX "Create component" 2015-11-12 EBI 5QX "Initial release" 2016-05-25 RCSB #