data_12Q # _chem_comp.id 12Q _chem_comp.name "1-METHYLQUINOLIN-2(1H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 1-METHYL-2-QUINOLONE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 159.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 12Q _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F64 _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 12Q CAH CAH C 0 1 N N N -28.837 -19.673 -17.375 1.431 2.120 0.000 CAH 12Q 1 12Q NAC NAC N 0 1 Y N N -27.482 -19.645 -17.958 1.005 0.718 0.000 NAC 12Q 2 12Q CAA CAA C 0 1 Y N N -26.840 -20.846 -18.308 -0.340 0.417 0.005 CAA 12Q 3 12Q CAD CAD C 0 1 Y N N -27.468 -22.076 -18.111 -1.299 1.425 -0.002 CAD 12Q 4 12Q CAI CAI C 0 1 Y N N -26.826 -23.258 -18.459 -2.637 1.095 -0.001 CAI 12Q 5 12Q CAK CAK C 0 1 Y N N -25.548 -23.214 -19.008 -3.040 -0.234 0.000 CAK 12Q 6 12Q CAF CAF C 0 1 Y N N -24.918 -21.989 -19.207 -2.116 -1.240 0.000 CAF 12Q 7 12Q CAB CAB C 0 1 Y N N -25.559 -20.806 -18.859 -0.752 -0.929 -0.001 CAB 12Q 8 12Q CAE CAE C 0 1 Y N N -24.920 -19.586 -19.062 0.265 -1.982 0.000 CAE 12Q 9 12Q CAJ CAJ C 0 1 Y N N -25.555 -18.399 -18.714 1.572 -1.620 0.000 CAJ 12Q 10 12Q CAG CAG C 0 1 Y N N -26.833 -18.415 -18.165 1.932 -0.256 0.000 CAG 12Q 11 12Q OAL OAL O 0 1 N N N -27.380 -17.353 -17.867 3.112 0.048 0.000 OAL 12Q 12 12Q HAH1 1HAH H 0 0 N N N -28.821 -20.338 -16.480 2.520 2.169 0.001 HAH1 12Q 13 12Q HAH2 2HAH H 0 0 N N N -29.346 -18.721 -17.097 1.045 2.617 -0.890 HAH2 12Q 14 12Q HAH3 3HAH H 0 0 N N N -29.505 -20.241 -18.064 1.045 2.617 0.890 HAH3 12Q 15 12Q HAD HAD H 0 1 N N N -28.481 -22.114 -17.676 -0.997 2.461 -0.003 HAD 12Q 16 12Q HAI HAI H 0 1 N N N -27.329 -24.227 -18.300 -3.381 1.879 -0.001 HAI 12Q 17 12Q HAK HAK H 0 1 N N N -25.034 -24.150 -19.285 -4.093 -0.474 0.000 HAK 12Q 18 12Q HAF HAF H 0 1 N N N -23.905 -21.955 -19.643 -2.437 -2.271 0.000 HAF 12Q 19 12Q HAE HAE H 0 1 N N N -23.908 -19.560 -19.500 -0.019 -3.024 0.000 HAE 12Q 20 12Q HAJ HAJ H 0 1 N N N -25.041 -17.437 -18.875 2.340 -2.379 0.000 HAJ 12Q 21 # # 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 12Q CAH NAC SING N N 1 12Q CAH HAH1 SING N N 2 12Q CAH HAH2 SING N N 3 12Q CAH HAH3 SING N N 4 12Q NAC CAA SING Y N 5 12Q NAC CAG SING Y N 6 12Q CAA CAD SING Y N 7 12Q CAA CAB DOUB Y N 8 12Q CAD CAI DOUB Y N 9 12Q CAD HAD SING N N 10 12Q CAI CAK SING Y N 11 12Q CAI HAI SING N N 12 12Q CAK CAF DOUB Y N 13 12Q CAK HAK SING N N 14 12Q CAF CAB SING Y N 15 12Q CAF HAF SING N N 16 12Q CAB CAE SING Y N 17 12Q CAE CAJ DOUB Y N 18 12Q CAE HAE SING N N 19 12Q CAJ CAG SING Y N 20 12Q CAJ HAJ SING N N 21 12Q CAG OAL DOUB N N 22 # # 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 12Q SMILES ACDLabs 10.04 "O=C2C=Cc1c(cccc1)N2C" 12Q SMILES_CANONICAL CACTVS 3.341 "CN1C(=O)C=Cc2ccccc12" 12Q SMILES CACTVS 3.341 "CN1C(=O)C=Cc2ccccc12" 12Q SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1c2ccccc2C=CC1=O 12Q SMILES "OpenEye OEToolkits" 1.5.0 CN1c2ccccc2C=CC1=O 12Q InChI InChI 1.03 "InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3" 12Q InChIKey InChI 1.03 QYEMNJMSULGQRD-UHFFFAOYSA-N # # 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 12Q "SYSTEMATIC NAME" ACDLabs 10.04 "1-methylquinolin-2(1H)-one" 12Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methylquinolin-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 12Q "Create component" 2005-11-29 RCSB 12Q "Modify descriptor" 2011-06-04 RCSB 12Q "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 12Q _pdbx_chem_comp_synonyms.name 1-METHYL-2-QUINOLONE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##