data_9CE # _chem_comp.id 9CE _chem_comp.name "2-(2-aminophenyl)-3~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-05 _chem_comp.pdbx_modified_date 2018-04-27 _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 237.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9CE _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 5NWC _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 9CE NAR N1 N 0 1 N N N 7.428 37.947 12.841 -0.104 1.560 0.044 NAR 9CE 1 9CE CAP C1 C 0 1 N N N 7.404 37.657 14.190 -1.447 1.722 0.054 CAP 9CE 2 9CE OAQ O1 O 0 1 N N N 8.154 38.301 14.925 -1.949 2.830 0.097 OAQ 9CE 3 9CE CAK C2 C 0 1 Y N N 6.533 36.655 14.642 -2.278 0.510 0.010 CAK 9CE 4 9CE CAL C3 C 0 1 Y N N 6.450 36.296 15.993 -3.670 0.573 0.016 CAL 9CE 5 9CE CAM C4 C 0 1 Y N N 5.581 35.280 16.393 -4.403 -0.593 -0.026 CAM 9CE 6 9CE CAN C5 C 0 1 Y N N 4.815 34.611 15.435 -3.767 -1.826 -0.075 CAN 9CE 7 9CE CAO C6 C 0 1 Y N N 4.898 34.962 14.095 -2.394 -1.912 -0.082 CAO 9CE 8 9CE CAJ C7 C 0 1 Y N N 5.769 35.970 13.689 -1.627 -0.744 -0.040 CAJ 9CE 9 9CE NAI N2 N 0 1 N N N 5.804 36.293 12.370 -0.280 -0.786 -0.044 NAI 9CE 10 9CE CAH C8 C 0 1 N N N 6.623 37.257 11.907 0.442 0.306 -0.011 CAH 9CE 11 9CE CAG C9 C 0 1 Y N N 6.618 37.616 10.529 1.912 0.179 -0.020 CAG 9CE 12 9CE CAF C10 C 0 1 Y N N 7.081 38.893 10.141 2.715 1.318 -0.109 CAF 9CE 13 9CE CAE C11 C 0 1 Y N N 7.048 39.330 8.814 4.088 1.192 -0.116 CAE 9CE 14 9CE CAD C12 C 0 1 Y N N 6.519 38.517 7.831 4.676 -0.059 -0.035 CAD 9CE 15 9CE CAC C13 C 0 1 Y N N 6.016 37.274 8.175 3.896 -1.194 0.054 CAC 9CE 16 9CE CAB C14 C 0 1 Y N N 6.047 36.826 9.504 2.511 -1.087 0.068 CAB 9CE 17 9CE NAA N3 N 0 1 N N N 5.572 35.605 9.781 1.722 -2.228 0.157 NAA 9CE 18 9CE H1 H1 H 0 1 N N N 8.036 38.670 12.513 0.476 2.338 0.071 H1 9CE 19 9CE H2 H2 H 0 1 N N N 7.059 36.805 16.725 -4.170 1.529 0.055 H2 9CE 20 9CE H3 H3 H 0 1 N N N 5.501 35.013 17.436 -5.482 -0.547 -0.021 H3 9CE 21 9CE H4 H4 H 0 1 N N N 4.153 33.814 15.740 -4.358 -2.730 -0.108 H4 9CE 22 9CE H5 H5 H 0 1 N N N 4.286 34.452 13.366 -1.910 -2.877 -0.121 H5 9CE 23 9CE H6 H6 H 0 1 N N N 7.475 39.556 10.897 2.262 2.296 -0.173 H6 9CE 24 9CE H7 H7 H 0 1 N N N 7.437 40.304 8.557 4.707 2.074 -0.185 H7 9CE 25 9CE H8 H8 H 0 1 N N N 6.498 38.848 6.803 5.753 -0.148 -0.046 H8 9CE 26 9CE H9 H9 H 0 1 N N N 5.594 36.640 7.409 4.362 -2.166 0.116 H9 9CE 27 9CE H10 H10 H 0 1 N N N 5.660 35.427 10.761 2.137 -3.095 0.288 H10 9CE 28 9CE H11 H11 H 0 1 N N N 4.608 35.555 9.518 0.757 -2.158 0.089 H11 9CE 29 # 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 9CE CAD CAC DOUB Y N 1 9CE CAD CAE SING Y N 2 9CE CAC CAB SING Y N 3 9CE CAE CAF DOUB Y N 4 9CE CAB NAA SING N N 5 9CE CAB CAG DOUB Y N 6 9CE CAF CAG SING Y N 7 9CE CAG CAH SING N N 8 9CE CAH NAI DOUB N N 9 9CE CAH NAR SING N N 10 9CE NAI CAJ SING N N 11 9CE NAR CAP SING N N 12 9CE CAJ CAO DOUB Y N 13 9CE CAJ CAK SING Y N 14 9CE CAO CAN SING Y N 15 9CE CAP CAK SING N N 16 9CE CAP OAQ DOUB N N 17 9CE CAK CAL DOUB Y N 18 9CE CAN CAM DOUB Y N 19 9CE CAL CAM SING Y N 20 9CE NAR H1 SING N N 21 9CE CAL H2 SING N N 22 9CE CAM H3 SING N N 23 9CE CAN H4 SING N N 24 9CE CAO H5 SING N N 25 9CE CAF H6 SING N N 26 9CE CAE H7 SING N N 27 9CE CAD H8 SING N N 28 9CE CAC H9 SING N N 29 9CE NAA H10 SING N N 30 9CE NAA H11 SING N N 31 # 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 9CE InChI InChI 1.03 "InChI=1S/C14H11N3O/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(18)17-13/h1-8H,15H2,(H,16,17,18)" 9CE InChIKey InChI 1.03 MDRBCQOOJMXHOC-UHFFFAOYSA-N 9CE SMILES_CANONICAL CACTVS 3.385 "Nc1ccccc1C2=Nc3ccccc3C(=O)N2" 9CE SMILES CACTVS 3.385 "Nc1ccccc1C2=Nc3ccccc3C(=O)N2" 9CE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C2=Nc3ccccc3C(=O)N2)N" 9CE SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)C2=Nc3ccccc3C(=O)N2)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 9CE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2-aminophenyl)-3~{H}-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 9CE "Create component" 2017-05-05 EBI 9CE "Initial release" 2018-05-02 RCSB #