data_F03 # _chem_comp.id F03 _chem_comp.name "N-(4-OXO-3H-QUINAZOLIN-2-YL)ACETAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-18 _chem_comp.pdbx_modified_date 2013-03-01 _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 203.197 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F03 _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 2Y5U _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 F03 C1 C1 C 0 1 N N N 22.077 -15.170 -39.252 4.675 0.300 0.000 C1 F03 1 F03 C2 C2 C 0 1 N N N 21.624 -14.149 -38.254 3.172 0.406 -0.000 C2 F03 2 F03 O3 O3 O 0 1 N N N 21.410 -12.984 -38.550 2.641 1.496 -0.001 O3 F03 3 F03 N4 N4 N 0 1 N N N 21.489 -14.701 -37.036 2.418 -0.711 -0.000 N4 F03 4 F03 C5 C5 C 0 1 N N N 21.108 -14.070 -35.899 1.042 -0.614 -0.001 C5 F03 5 F03 N6 N6 N 0 1 N N N 20.568 -12.832 -36.024 0.310 -1.765 -0.000 N6 F03 6 F03 C7 C7 C 0 1 N N N 20.188 -12.078 -34.941 -1.042 -1.720 -0.000 C7 F03 7 F03 O8 O8 O 0 1 N N N 19.702 -10.976 -35.043 -1.708 -2.739 0.000 O8 F03 8 F03 C9 C9 C 0 1 Y N N 20.416 -12.684 -33.604 -1.677 -0.395 -0.001 C9 F03 9 F03 C10 C10 C 0 1 Y N N 20.068 -11.983 -32.411 -3.063 -0.242 0.000 C10 F03 10 F03 C11 C11 C 0 1 Y N N 20.300 -12.555 -31.149 -3.601 1.016 0.000 C11 F03 11 F03 C12 C12 C 0 1 Y N N 20.891 -13.828 -31.103 -2.783 2.138 -0.000 C12 F03 12 F03 C13 C13 C 0 1 Y N N 21.223 -14.543 -32.311 -1.422 2.016 -0.001 C13 F03 13 F03 C14 C14 C 0 1 Y N N 20.988 -13.956 -33.575 -0.842 0.745 -0.001 C14 F03 14 F03 N15 N15 N 0 1 N N N 21.320 -14.648 -34.744 0.502 0.576 0.004 N15 F03 15 F03 H11C H11C H 0 0 N N N 22.188 -14.695 -40.238 5.037 0.275 1.028 H11C F03 16 F03 H12C H12C H 0 0 N N N 23.044 -15.588 -38.935 4.976 -0.614 -0.513 H12C F03 17 F03 H13C H13C H 0 0 N N N 21.332 -15.976 -39.315 5.101 1.162 -0.514 H13C F03 18 F03 H4 H4 H 0 1 N N N 21.690 -15.678 -36.961 2.843 -1.583 0.000 H4 F03 19 F03 H6 H6 H 0 1 N N N 20.442 -12.453 -36.941 0.763 -2.623 -0.001 H6 F03 20 F03 H10 H10 H 0 1 N N N 19.621 -11.002 -32.479 -3.706 -1.109 -0.000 H10 F03 21 F03 H11 H11 H 0 1 N N N 20.032 -12.032 -30.243 -4.674 1.137 0.000 H11 F03 22 F03 H12 H12 H 0 1 N N N 21.101 -14.280 -30.145 -3.229 3.122 0.000 H12 F03 23 F03 H13 H13 H 0 1 N N N 21.653 -15.532 -32.249 -0.798 2.898 -0.002 H13 F03 24 # 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 F03 C1 C2 SING N N 1 F03 C2 O3 DOUB N N 2 F03 C2 N4 SING N N 3 F03 N4 C5 SING N N 4 F03 C5 N6 SING N N 5 F03 C5 N15 DOUB N N 6 F03 N6 C7 SING N N 7 F03 C7 O8 DOUB N N 8 F03 C7 C9 SING N N 9 F03 C9 C10 SING Y N 10 F03 C9 C14 DOUB Y N 11 F03 C10 C11 DOUB Y N 12 F03 C11 C12 SING Y N 13 F03 C12 C13 DOUB Y N 14 F03 C13 C14 SING Y N 15 F03 C14 N15 SING N N 16 F03 C1 H11C SING N N 17 F03 C1 H12C SING N N 18 F03 C1 H13C SING N N 19 F03 N4 H4 SING N N 20 F03 N6 H6 SING N N 21 F03 C10 H10 SING N N 22 F03 C11 H11 SING N N 23 F03 C12 H12 SING N N 24 F03 C13 H13 SING N N 25 # 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 F03 SMILES_CANONICAL CACTVS 3.352 "CC(=O)NC1=Nc2ccccc2C(=O)N1" F03 SMILES CACTVS 3.352 "CC(=O)NC1=Nc2ccccc2C(=O)N1" F03 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=O)NC1=Nc2ccccc2C(=O)N1" F03 SMILES "OpenEye OEToolkits" 1.6.1 "CC(=O)NC1=Nc2ccccc2C(=O)N1" F03 InChI InChI 1.03 "InChI=1S/C10H9N3O2/c1-6(14)11-10-12-8-5-3-2-4-7(8)9(15)13-10/h2-5H,1H3,(H2,11,12,13,14,15)" F03 InChIKey InChI 1.03 BWXZLHNQFJAWFR-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 F03 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-(4-oxo-3H-quinazolin-2-yl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F03 "Create component" 2011-01-18 EBI F03 "Modify aromatic_flag" 2011-06-04 RCSB F03 "Modify descriptor" 2011-06-04 RCSB F03 "Initial release" 2013-03-06 RCSB #