data_29F # _chem_comp.id 29F _chem_comp.name "2-(4-tert-butylphenyl)-1,4-dihydroquinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N2 O" _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 2013-10-25 _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 278.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 29F _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 4bud _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 29F C C C 0 1 N N N 7.920 10.791 -5.654 5.393 0.954 1.249 C 29F 1 29F N N N 0 1 N N N 7.524 10.880 -12.845 -1.367 -1.463 0.000 N 29F 2 29F O O O 0 1 N N N 8.294 10.583 -14.961 -3.231 -2.708 0.001 O 29F 3 29F C1 C1 C 0 1 N N N 6.613 10.355 -6.306 4.936 0.198 0.001 C1 29F 4 29F N1 N1 N 0 1 N N N 5.847 12.458 -12.417 -1.508 0.885 0.001 N1 29F 5 29F C2 C2 C 0 1 N N N 5.476 11.107 -5.623 5.393 0.953 -1.249 C2 29F 6 29F C3 C3 C 0 1 N N N 6.398 8.855 -6.116 5.549 -1.205 0.001 C3 29F 7 29F C4 C4 C 0 1 Y N N 6.646 10.647 -7.806 3.433 0.089 0.001 C4 29F 8 29F C5 C5 C 0 1 Y N N 7.516 9.963 -8.670 2.660 1.236 0.000 C5 29F 9 29F C6 C6 C 0 1 Y N N 7.544 10.243 -10.039 1.283 1.144 -0.000 C6 29F 10 29F C7 C7 C 0 1 Y N N 6.697 11.214 -10.592 0.671 -0.110 0.000 C7 29F 11 29F C8 C8 C 0 1 Y N N 5.826 11.897 -9.738 1.457 -1.264 0.001 C8 29F 12 29F C9 C9 C 0 1 Y N N 5.808 11.617 -8.367 2.833 -1.158 -0.004 C9 29F 13 29F C10 C10 C 0 1 N N N 6.696 11.515 -11.962 -0.803 -0.217 0.000 C10 29F 14 29F C11 C11 C 0 1 N N N 7.516 11.177 -14.173 -2.713 -1.607 0.000 C11 29F 15 29F C12 C12 C 0 1 Y N N 6.633 12.154 -14.634 -3.526 -0.381 0.000 C12 29F 16 29F C13 C13 C 0 1 Y N N 6.572 12.498 -15.982 -4.918 -0.424 0.000 C13 29F 17 29F C14 C14 C 0 1 Y N N 5.670 13.484 -16.397 -5.634 0.754 -0.000 C14 29F 18 29F C15 C15 C 0 1 Y N N 4.833 14.134 -15.479 -4.980 1.979 -0.001 C15 29F 19 29F C16 C16 C 0 1 Y N N 4.897 13.790 -14.122 -3.605 2.044 -0.001 C16 29F 20 29F C17 C17 C 0 1 Y N N 5.795 12.798 -13.710 -2.856 0.864 0.001 C17 29F 21 29F H H H 0 1 N N N 8.761 10.263 -6.128 4.957 1.953 1.249 H 29F 22 29F HA HA H 0 1 N N N 8.049 11.876 -5.782 5.068 0.416 2.140 HA 29F 23 29F HB HB H 0 1 N N N 7.893 10.549 -4.581 6.480 1.033 1.249 HB 29F 24 29F HN HN H 0 1 N N N 8.152 10.179 -12.506 -0.799 -2.249 -0.004 HN 29F 25 29F H2 H2 H 0 1 N N N 4.517 10.812 -6.074 6.480 1.031 -1.249 H2 29F 26 29F H2A H2A H 0 1 N N N 5.467 10.863 -4.551 5.068 0.414 -2.139 H2A 29F 27 29F H2B H2B H 0 1 N N N 5.623 12.190 -5.751 4.957 1.952 -1.250 H2B 29F 28 29F H3 H3 H 0 1 N N N 5.452 8.557 -6.591 5.223 -1.743 0.891 H3 29F 29 29F H3A H3A H 0 1 N N N 7.230 8.304 -6.578 5.223 -1.744 -0.889 H3A 29F 30 29F H3B H3B H 0 1 N N N 6.357 8.624 -5.041 6.636 -1.126 0.001 H3B 29F 31 29F H5 H5 H 0 1 N N N 8.175 9.207 -8.270 3.135 2.206 0.001 H5 29F 32 29F H6 H6 H 0 1 N N N 8.227 9.704 -10.679 0.681 2.040 -0.000 H6 29F 33 29F H8 H8 H 0 1 N N N 5.161 12.647 -10.140 0.990 -2.237 0.001 H8 29F 34 29F H9 H9 H 0 1 N N N 5.131 12.163 -7.727 3.442 -2.049 -0.009 H9 29F 35 29F H13 H13 H 0 1 N N N 7.214 12.009 -16.700 -5.433 -1.373 -0.000 H13 29F 36 29F H14 H14 H 0 1 N N N 5.618 13.749 -17.443 -6.714 0.724 -0.001 H14 29F 37 29F H15 H15 H 0 1 N N N 4.144 14.894 -15.815 -5.557 2.891 -0.002 H15 29F 38 29F H16 H16 H 0 1 N N N 4.261 14.284 -13.402 -3.107 3.003 -0.001 H16 29F 39 # 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 29F C C1 SING N N 1 29F N C10 SING N N 2 29F N C11 SING N N 3 29F O C11 DOUB N N 4 29F C1 C2 SING N N 5 29F C1 C3 SING N N 6 29F C1 C4 SING N N 7 29F N1 C10 DOUB N N 8 29F N1 C17 SING N N 9 29F C4 C5 DOUB Y N 10 29F C4 C9 SING Y N 11 29F C5 C6 SING Y N 12 29F C6 C7 DOUB Y N 13 29F C7 C8 SING Y N 14 29F C7 C10 SING N N 15 29F C8 C9 DOUB Y N 16 29F C11 C12 SING N N 17 29F C12 C13 DOUB Y N 18 29F C12 C17 SING Y N 19 29F C13 C14 SING Y N 20 29F C14 C15 DOUB Y N 21 29F C15 C16 SING Y N 22 29F C16 C17 DOUB Y N 23 29F C H SING N N 24 29F C HA SING N N 25 29F C HB SING N N 26 29F N HN SING N N 27 29F C2 H2 SING N N 28 29F C2 H2A SING N N 29 29F C2 H2B SING N N 30 29F C3 H3 SING N N 31 29F C3 H3A SING N N 32 29F C3 H3B SING N N 33 29F C5 H5 SING N N 34 29F C6 H6 SING N N 35 29F C8 H8 SING N N 36 29F C9 H9 SING N N 37 29F C13 H13 SING N N 38 29F C14 H14 SING N N 39 29F C15 H15 SING N N 40 29F C16 H16 SING N N 41 # 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 29F SMILES ACDLabs 12.01 "O=C2c3ccccc3N=C(c1ccc(cc1)C(C)(C)C)N2" 29F InChI InChI 1.03 "InChI=1S/C18H18N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11H,1-3H3,(H,19,20,21)" 29F InChIKey InChI 1.03 QTABKBZRAZXDQK-UHFFFAOYSA-N 29F SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" 29F SMILES CACTVS 3.370 "CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" 29F SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2" 29F SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)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 29F "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-tert-butylphenyl)quinazolin-4(3H)-one" 29F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(4-tert-butylphenyl)-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 29F "Create component" 2013-06-20 EBI 29F "Initial release" 2013-10-30 RCSB #