data_MQO # _chem_comp.id MQO _chem_comp.name "8-methoxy-6-methylquinolin-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-07 _chem_comp.pdbx_modified_date 2018-02-09 _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 189.211 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MQO _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 5Z9C _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MQO CAA C1 C 0 1 N N N 12.494 0.091 -2.604 3.430 1.638 0.006 CAA MQO 1 MQO CAB C2 C 0 1 N N N 15.538 -1.768 1.394 1.893 -3.105 -0.003 CAB MQO 2 MQO CAF C3 C 0 1 Y N N 15.159 -0.525 0.593 1.179 -1.778 -0.004 CAF MQO 3 MQO CAG C4 C 0 1 Y N N 16.072 0.514 0.487 -0.188 -1.745 -0.001 CAG MQO 4 MQO CAI C5 C 0 1 N N N 16.299 3.851 -0.928 -2.914 0.846 0.001 CAI MQO 5 MQO CAJ C6 C 0 1 Y N N 13.920 -0.433 -0.042 1.914 -0.602 -0.001 CAJ MQO 6 MQO CAK C7 C 0 1 N N N 16.644 2.701 -0.267 -2.323 -0.439 0.001 CAK MQO 7 MQO CAL C8 C 0 1 Y N N 13.610 0.706 -0.776 1.278 0.626 -0.001 CAL MQO 8 MQO CAM C9 C 0 1 N N N 15.070 3.946 -1.563 -2.137 1.949 -0.006 CAM MQO 9 MQO CAN C10 C 0 1 Y N N 15.757 1.651 -0.236 -0.851 -0.518 -0.002 CAN MQO 10 MQO CAO C11 C 0 1 Y N N 14.524 1.757 -0.874 -0.117 0.680 -0.004 CAO MQO 11 MQO NAH N1 N 0 1 N N N 14.148 2.905 -1.556 -0.784 1.886 -0.003 NAH MQO 12 MQO OAC O1 O 0 1 N N N 17.726 2.624 0.319 -3.008 -1.448 0.009 OAC MQO 13 MQO OAE O2 O 0 1 N N N 12.410 0.790 -1.423 2.007 1.773 0.003 OAE MQO 14 MQO HA2 H1 H 0 1 N N N 11.533 0.151 -3.135 3.888 2.627 0.009 HA2 MQO 15 MQO HA3 H2 H 0 1 N N N 13.287 0.525 -3.231 3.740 1.091 0.896 HA3 MQO 16 MQO HA1 H3 H 0 1 N N N 12.730 -0.962 -2.391 3.745 1.094 -0.884 HA1 MQO 17 MQO HB2 H4 H 0 1 N N N 16.028 -2.496 0.731 2.064 -3.427 -1.030 HB2 MQO 18 MQO HB3 H5 H 0 1 N N N 16.228 -1.486 2.203 2.850 -3.002 0.509 HB3 MQO 19 MQO HB1 H6 H 0 1 N N N 14.631 -2.217 1.825 1.283 -3.846 0.513 HB1 MQO 20 MQO HAG H7 H 0 1 N N N 17.034 0.435 0.971 -0.752 -2.666 0.001 HAG MQO 21 MQO HAI H8 H 0 1 N N N 16.985 4.684 -0.954 -3.990 0.944 0.003 HAI MQO 22 MQO HAJ H9 H 0 1 N N N 13.207 -1.241 0.036 2.993 -0.645 0.002 HAJ MQO 23 MQO HAM H10 H 0 1 N N N 14.820 4.860 -2.081 -2.612 2.919 -0.007 HAM MQO 24 MQO HAH H11 H 0 1 N N N 13.264 2.980 -2.017 -0.272 2.710 -0.001 HAH MQO 25 # 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 MQO CAA OAE SING N N 1 MQO CAM NAH SING N N 2 MQO CAM CAI DOUB N N 3 MQO NAH CAO SING N N 4 MQO OAE CAL SING N N 5 MQO CAI CAK SING N N 6 MQO CAO CAL DOUB Y N 7 MQO CAO CAN SING Y N 8 MQO CAL CAJ SING Y N 9 MQO CAK CAN SING N N 10 MQO CAK OAC DOUB N N 11 MQO CAN CAG DOUB Y N 12 MQO CAJ CAF DOUB Y N 13 MQO CAG CAF SING Y N 14 MQO CAF CAB SING N N 15 MQO CAA HA2 SING N N 16 MQO CAA HA3 SING N N 17 MQO CAA HA1 SING N N 18 MQO CAB HB2 SING N N 19 MQO CAB HB3 SING N N 20 MQO CAB HB1 SING N N 21 MQO CAG HAG SING N N 22 MQO CAI HAI SING N N 23 MQO CAJ HAJ SING N N 24 MQO CAM HAM SING N N 25 MQO NAH HAH SING N N 26 # 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 MQO SMILES ACDLabs 12.01 "COc1cc(C)cc2C(C=CNc12)=O" MQO InChI InChI 1.03 "InChI=1S/C11H11NO2/c1-7-5-8-9(13)3-4-12-11(8)10(6-7)14-2/h3-6H,1-2H3,(H,12,13)" MQO InChIKey InChI 1.03 GGLHKVAEYHPPGB-UHFFFAOYSA-N MQO SMILES_CANONICAL CACTVS 3.385 "COc1cc(C)cc2C(=O)C=CNc12" MQO SMILES CACTVS 3.385 "COc1cc(C)cc2C(=O)C=CNc12" MQO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(c1)OC)NC=CC2=O" MQO SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c(c(c1)OC)NC=CC2=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 MQO "SYSTEMATIC NAME" ACDLabs 12.01 "8-methoxy-6-methylquinolin-4(1H)-one" MQO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-methoxy-6-methyl-1~{H}-quinolin-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 MQO "Create component" 2018-02-07 PDBJ MQO "Initial release" 2018-02-14 RCSB #