data_3PF # _chem_comp.id 3PF _chem_comp.name "3-methyl-3,4-dihydroquinazolin-2(1H)-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 2010-10-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 3PF _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 3P1F _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 3PF CAA CAA C 0 1 N N N 7.746 -3.123 10.224 3.120 1.247 0.000 CAA 3PF 1 3PF OAB OAB O 0 1 N N N 7.020 -2.426 12.854 2.683 -1.391 -0.004 OAB 3PF 2 3PF CAC CAC C 0 1 Y N N 6.985 -8.616 12.805 -3.134 0.719 -0.001 CAC 3PF 3 3PF CAD CAD C 0 1 Y N N 6.653 -8.164 14.081 -3.127 -0.664 -0.004 CAD 3PF 4 3PF CAE CAE C 0 1 Y N N 7.116 -7.734 11.738 -1.938 1.417 0.001 CAE 3PF 5 3PF CAF CAF C 0 1 Y N N 6.460 -6.812 14.348 -1.932 -1.357 -0.000 CAF 3PF 6 3PF CAG CAG C 0 1 N N N 7.092 -5.463 10.845 0.579 1.456 0.001 CAG 3PF 7 3PF NAH NAH N 0 1 N N N 6.438 -4.544 13.504 0.487 -1.342 0.006 NAH 3PF 8 3PF CAI CAI C 0 1 N N N 6.955 -3.637 12.559 1.671 -0.716 -0.004 CAI 3PF 9 3PF CAJ CAJ C 0 1 Y N N 6.923 -6.379 12.011 -0.747 0.730 -0.001 CAJ 3PF 10 3PF CAK CAK C 0 1 Y N N 6.558 -5.927 13.288 -0.731 -0.661 0.007 CAK 3PF 11 3PF NAL NAL N 0 1 N N N 7.299 -4.053 11.285 1.794 0.623 -0.001 NAL 3PF 12 3PF HAA HAA H 0 1 N N N 7.869 -2.115 10.647 3.449 1.399 1.028 HAA 3PF 13 3PF HAAA HAAA H 0 0 N N N 8.707 -3.468 9.815 3.827 0.597 -0.515 HAAA 3PF 14 3PF HAAB HAAB H 0 0 N N N 6.994 -3.094 9.421 3.070 2.208 -0.512 HAAB 3PF 15 3PF HAC HAC H 0 1 N N N 7.144 -9.672 12.642 -4.072 1.254 -0.004 HAC 3PF 16 3PF HAD HAD H 0 1 N N N 6.543 -8.880 14.882 -4.062 -1.206 -0.010 HAD 3PF 17 3PF HAE HAE H 0 1 N N N 7.356 -8.081 10.744 -1.941 2.497 0.003 HAE 3PF 18 3PF HAF HAF H 0 1 N N N 6.241 -6.465 15.347 -1.932 -2.437 -0.002 HAF 3PF 19 3PF HAG HAG H 0 1 N N N 6.187 -5.511 10.222 0.611 2.099 -0.878 HAG 3PF 20 3PF HAGA HAGA H 0 0 N N N 7.969 -5.786 10.264 0.611 2.095 0.883 HAGA 3PF 21 3PF HNAH HNAH H 0 0 N N N 5.986 -4.204 14.328 0.475 -2.311 0.011 HNAH 3PF 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 3PF CAA NAL SING N N 1 3PF CAA HAA SING N N 2 3PF CAA HAAA SING N N 3 3PF CAA HAAB SING N N 4 3PF CAI OAB DOUB N N 5 3PF CAE CAC DOUB Y N 6 3PF CAC CAD SING Y N 7 3PF CAC HAC SING N N 8 3PF CAD CAF DOUB Y N 9 3PF CAD HAD SING N N 10 3PF CAE CAJ SING Y N 11 3PF CAE HAE SING N N 12 3PF CAK CAF SING Y N 13 3PF CAF HAF SING N N 14 3PF CAG NAL SING N N 15 3PF CAG CAJ SING N N 16 3PF CAG HAG SING N N 17 3PF CAG HAGA SING N N 18 3PF CAI NAH SING N N 19 3PF CAK NAH SING N N 20 3PF NAH HNAH SING N N 21 3PF NAL CAI SING N N 22 3PF CAJ CAK DOUB Y 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 3PF SMILES ACDLabs 12.01 "O=C2Nc1c(cccc1)CN2C" 3PF SMILES_CANONICAL CACTVS 3.370 CN1Cc2ccccc2NC1=O 3PF SMILES CACTVS 3.370 CN1Cc2ccccc2NC1=O 3PF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CN1Cc2ccccc2NC1=O 3PF SMILES "OpenEye OEToolkits" 1.7.0 CN1Cc2ccccc2NC1=O 3PF InChI InChI 1.03 "InChI=1S/C9H10N2O/c1-11-6-7-4-2-3-5-8(7)10-9(11)12/h2-5H,6H2,1H3,(H,10,12)" 3PF InChIKey InChI 1.03 GINUUQLRYXHAPB-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 3PF "SYSTEMATIC NAME" ACDLabs 12.01 "3-methyl-3,4-dihydroquinazolin-2(1H)-one" 3PF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 3-methyl-1,4-dihydroquinazolin-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 3PF "Create component" 2010-10-01 RCSB 3PF "Modify aromatic_flag" 2011-06-04 RCSB 3PF "Modify descriptor" 2011-06-04 RCSB #