data_F36 # _chem_comp.id F36 _chem_comp.name "2-(4-acetylphenyl)-3,4-dihydroquinazolin-4-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-20 _chem_comp.pdbx_modified_date 2014-09-05 _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 264.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F36 _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 4BUF _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 F36 O1 O1 O 0 1 N N N -54.125 -40.660 14.147 -2.960 -2.703 0.005 O1 F36 1 F36 C13 C13 C 0 1 N N N -54.698 -41.454 14.912 -2.439 -1.603 0.004 C13 F36 2 F36 N1 N1 N 0 1 N N N -54.490 -41.418 16.242 -1.092 -1.463 0.003 N1 F36 3 F36 C6 C6 C 0 1 N N N -55.143 -42.264 17.077 -0.525 -0.218 0.002 C6 F36 4 F36 C3 C3 C 0 1 Y N N -54.938 -42.330 18.546 0.950 -0.116 0.002 C3 F36 5 F36 C2 C2 C 0 1 Y N N -53.778 -41.852 19.151 1.730 -1.275 -0.003 C2 F36 6 F36 C1 C1 C 0 1 Y N N -53.613 -41.978 20.522 3.103 -1.181 -0.004 C1 F36 7 F36 O O O 0 1 N N N -54.804 -43.812 23.261 5.863 -0.828 -0.004 O F36 8 F36 C5 C5 C 0 1 Y N N -55.725 -43.098 20.684 2.935 1.236 -0.000 C5 F36 9 F36 C4 C4 C 0 1 Y N N -55.905 -42.975 19.317 1.562 1.140 0.000 C4 F36 10 F36 N N N 0 1 N N N -55.993 -43.215 16.641 -1.226 0.886 0.001 N F36 11 F36 C7 C7 C 0 1 Y N N -56.295 -43.356 15.350 -2.574 0.869 0.001 C7 F36 12 F36 C20 C20 C 0 1 Y N N -54.578 -42.600 21.289 3.717 0.076 0.000 C20 F36 13 F36 C8 C8 C 0 1 Y N N -55.644 -42.465 14.375 -3.248 -0.374 -0.003 C8 F36 14 F36 C12 C12 C 0 1 Y N N -57.176 -44.327 14.933 -3.319 2.051 -0.001 C12 F36 15 F36 C11 C11 C 0 1 Y N N -57.447 -44.442 13.583 -4.695 1.990 -0.001 C11 F36 16 F36 C10 C10 C 0 1 Y N N -56.852 -43.596 12.655 -5.353 0.767 0.002 C10 F36 17 F36 C9 C9 C 0 1 Y N N -55.943 -42.617 13.044 -4.640 -0.412 -0.009 C9 F36 18 F36 CAA CAA C 0 1 N N N -54.415 -42.768 22.770 5.186 0.178 -0.000 CAA F36 19 F36 C C C 0 1 N N N -53.789 -41.726 23.637 5.847 1.532 0.004 C F36 20 F36 H1 H1 H 0 1 N N N -53.843 -40.756 16.620 -0.526 -2.251 0.004 H1 F36 21 F36 H4 H4 H 0 1 N N N -56.791 -43.377 18.849 0.958 2.035 -0.000 H4 F36 22 F36 H2 H2 H 0 1 N N N -53.009 -41.384 18.554 1.255 -2.245 -0.007 H2 F36 23 F36 H5 H5 H 0 1 N N N -56.481 -43.584 21.284 3.409 2.207 0.003 H5 F36 24 F36 HA HA H 0 1 N N N -52.723 -41.587 20.993 3.705 -2.077 -0.007 HA F36 25 F36 H12 H12 H 0 1 N N N -57.647 -44.987 15.647 -2.819 3.008 -0.002 H12 F36 26 F36 H9 H9 H 0 1 N N N -55.477 -41.982 12.305 -5.158 -1.360 -0.008 H9 F36 27 F36 H11 H11 H 0 1 N N N -58.134 -45.203 13.243 -5.269 2.905 -0.002 H11 F36 28 F36 H10 H10 H 0 1 N N N -57.100 -43.701 11.609 -6.432 0.741 0.002 H10 F36 29 F36 HC1 HC1 H 0 1 N N N -53.767 -42.079 24.678 6.006 1.862 -1.022 HC1 F36 30 F36 HC2 HC2 H 0 1 N N N -52.762 -41.533 23.294 5.208 2.247 0.521 HC2 F36 31 F36 HC3 HC3 H 0 1 N N N -54.376 -40.798 23.577 6.807 1.466 0.517 HC3 F36 32 # 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 F36 O1 C13 DOUB N N 1 F36 C13 N1 SING N N 2 F36 C13 C8 SING N N 3 F36 N1 C6 SING N N 4 F36 C6 C3 SING N N 5 F36 C6 N DOUB N N 6 F36 C3 C4 DOUB Y N 7 F36 C3 C2 SING Y N 8 F36 C4 C5 SING Y N 9 F36 C5 C20 DOUB Y N 10 F36 O CAA DOUB N N 11 F36 C1 C2 DOUB Y N 12 F36 C1 C20 SING Y N 13 F36 N C7 SING N N 14 F36 C7 C8 SING Y N 15 F36 C7 C12 DOUB Y N 16 F36 C8 C9 DOUB Y N 17 F36 C20 CAA SING N N 18 F36 C12 C11 SING Y N 19 F36 C11 C10 DOUB Y N 20 F36 C10 C9 SING Y N 21 F36 CAA C SING N N 22 F36 N1 H1 SING N N 23 F36 C4 H4 SING N N 24 F36 C2 H2 SING N N 25 F36 C5 H5 SING N N 26 F36 C1 HA SING N N 27 F36 C12 H12 SING N N 28 F36 C9 H9 SING N N 29 F36 C11 H11 SING N N 30 F36 C10 H10 SING N N 31 F36 C HC1 SING N N 32 F36 C HC2 SING N N 33 F36 C HC3 SING N N 34 # 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 F36 SMILES ACDLabs 12.01 "O=C(c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3)C" F36 InChI InChI 1.03 "InChI=1S/C16H12N2O2/c1-10(19)11-6-8-12(9-7-11)15-17-14-5-3-2-4-13(14)16(20)18-15/h2-9H,1H3,(H,17,18,20)" F36 InChIKey InChI 1.03 VLRQJLLWRMXGLP-UHFFFAOYSA-N F36 SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" F36 SMILES CACTVS 3.385 "CC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" F36 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" F36 SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" # 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 F36 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-acetylphenyl)quinazolin-4(3H)-one" F36 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-ethanoylphenyl)-3H-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 F36 "Create component" 2013-06-20 EBI F36 "Initial release" 2013-10-30 RCSB F36 "Modify descriptor" 2014-09-05 RCSB #