data_JQF # _chem_comp.id JQF _chem_comp.name "3-METHYL-N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL)BUTANAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 N3 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 2014-05-12 _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 321.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQF _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 4BUE _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 JQF O O O 0 1 N N N -54.591 -44.505 23.580 4.095 -0.737 0.435 O JQF 1 JQF C4 C4 C 0 1 N N N -53.689 -43.693 23.740 4.450 0.265 -0.147 C4 JQF 2 JQF C3 C3 C 0 1 N N N -53.043 -43.635 25.117 5.917 0.524 -0.376 C3 JQF 3 JQF C1 C1 C 0 1 N N N -53.868 -42.702 26.012 6.736 -0.623 0.219 C1 JQF 4 JQF C C C 0 1 N N N -53.093 -42.220 27.238 8.215 -0.425 -0.122 C JQF 5 JQF C2 C2 C 0 1 N N N -55.158 -43.392 26.447 6.561 -0.640 1.739 C2 JQF 6 JQF N N N 0 1 N N N -53.235 -42.832 22.806 3.533 1.146 -0.594 N JQF 7 JQF C5 C5 C 0 1 Y N N -53.650 -42.780 21.494 2.173 0.852 -0.485 C5 JQF 8 JQF C6 C6 C 0 1 Y N N -52.859 -42.098 20.573 1.258 1.876 -0.264 C6 JQF 9 JQF C7 C7 C 0 1 Y N N -53.177 -42.024 19.218 -0.085 1.590 -0.156 C7 JQF 10 JQF C10 C10 C 0 1 Y N N -54.755 -43.435 20.976 1.735 -0.463 -0.603 C10 JQF 11 JQF C9 C9 C 0 1 Y N N -55.079 -43.386 19.613 0.394 -0.756 -0.497 C9 JQF 12 JQF C8 C8 C 0 1 Y N N -54.323 -42.654 18.724 -0.528 0.269 -0.269 C8 JQF 13 JQF C11 C11 C 0 1 N N N -54.631 -42.675 17.290 -1.966 -0.041 -0.153 C11 JQF 14 JQF N2 N2 N 0 1 N N N -53.974 -41.884 16.415 -2.363 -1.346 -0.269 N2 JQF 15 JQF C18 C18 C 0 1 N N N -54.205 -41.864 15.074 -3.672 -1.675 -0.169 C18 JQF 16 JQF O1 O1 O 0 1 N N N -53.593 -41.080 14.310 -4.043 -2.830 -0.269 O1 JQF 17 JQF N1 N1 N 0 1 N N N -55.555 -43.603 16.871 -2.802 0.943 0.060 N1 JQF 18 JQF C12 C12 C 0 1 Y N N -55.825 -43.716 15.558 -4.128 0.733 0.176 C12 JQF 19 JQF C17 C17 C 0 1 Y N N -55.132 -42.890 14.546 -4.630 -0.584 0.065 C17 JQF 20 JQF C13 C13 C 0 1 Y N N -56.740 -44.660 15.087 -5.018 1.787 0.404 C13 JQF 21 JQF C14 C14 C 0 1 Y N N -57.000 -44.770 13.718 -6.366 1.530 0.515 C14 JQF 22 JQF C15 C15 C 0 1 Y N N -56.304 -43.987 12.773 -6.854 0.235 0.406 C15 JQF 23 JQF C16 C16 C 0 1 Y N N -55.393 -43.035 13.206 -5.998 -0.821 0.182 C16 JQF 24 JQF H31C H31C H 0 0 N N N -53.019 -44.643 25.557 6.111 0.591 -1.447 H31C JQF 25 JQF H32C H32C H 0 0 N N N -52.017 -43.249 25.028 6.201 1.460 0.104 H32C JQF 26 JQF H H H 0 1 N N N -52.537 -42.175 23.091 3.818 1.984 -0.991 H JQF 27 JQF H1 H1 H 0 1 N N N -54.141 -41.819 25.416 6.392 -1.570 -0.197 H1 JQF 28 JQF HC1 HC1 H 0 1 N N N -53.733 -41.557 27.840 8.559 0.522 0.294 HC1 JQF 29 JQF HC2 HC2 H 0 1 N N N -52.790 -43.087 27.844 8.798 -1.242 0.303 HC2 JQF 30 JQF HC3 HC3 H 0 1 N N N -52.198 -41.669 26.913 8.340 -0.413 -1.204 HC3 JQF 31 JQF H21C H21C H 0 0 N N N -55.740 -42.713 27.088 5.508 -0.781 1.982 H21C JQF 32 JQF H22C H22C H 0 0 N N N -55.751 -43.655 25.558 7.145 -1.457 2.163 H22C JQF 33 JQF H23C H23C H 0 0 N N N -54.914 -44.306 27.008 6.906 0.307 2.155 H23C JQF 34 JQF H6 H6 H 0 1 N N N -51.963 -41.607 20.923 1.600 2.896 -0.177 H6 JQF 35 JQF H10 H10 H 0 1 N N N -55.387 -44.002 21.644 2.448 -1.255 -0.779 H10 JQF 36 JQF H7 H7 H 0 1 N N N -52.534 -41.476 18.545 -0.795 2.385 0.016 H7 JQF 37 JQF H9 H9 H 0 1 N N N -55.938 -43.933 19.253 0.055 -1.777 -0.590 H9 JQF 38 JQF H2 H2 H 0 1 N N N -53.271 -41.272 16.776 -1.703 -2.039 -0.424 H2 JQF 39 JQF H13 H13 H 0 1 N N N -57.250 -45.309 15.784 -4.649 2.799 0.491 H13 JQF 40 JQF H16 H16 H 0 1 N N N -54.888 -42.406 12.488 -6.384 -1.827 0.101 H16 JQF 41 JQF H14 H14 H 0 1 N N N -57.749 -45.469 13.377 -7.051 2.346 0.691 H14 JQF 42 JQF H15 H15 H 0 1 N N N -56.480 -44.128 11.717 -7.915 0.054 0.497 H15 JQF 43 # 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 JQF O C4 DOUB N N 1 JQF C4 C3 SING N N 2 JQF C4 N SING N N 3 JQF C3 C1 SING N N 4 JQF C1 C SING N N 5 JQF C1 C2 SING N N 6 JQF N C5 SING N N 7 JQF C5 C6 SING Y N 8 JQF C5 C10 DOUB Y N 9 JQF C6 C7 DOUB Y N 10 JQF C7 C8 SING Y N 11 JQF C10 C9 SING Y N 12 JQF C9 C8 DOUB Y N 13 JQF C8 C11 SING N N 14 JQF C11 N2 SING N N 15 JQF C11 N1 DOUB N N 16 JQF N2 C18 SING N N 17 JQF C18 O1 DOUB N N 18 JQF C18 C17 SING N N 19 JQF N1 C12 SING N N 20 JQF C12 C17 SING Y N 21 JQF C12 C13 DOUB Y N 22 JQF C17 C16 DOUB Y N 23 JQF C13 C14 SING Y N 24 JQF C14 C15 DOUB Y N 25 JQF C15 C16 SING Y N 26 JQF C3 H31C SING N N 27 JQF C3 H32C SING N N 28 JQF N H SING N N 29 JQF C1 H1 SING N N 30 JQF C HC1 SING N N 31 JQF C HC2 SING N N 32 JQF C HC3 SING N N 33 JQF C2 H21C SING N N 34 JQF C2 H22C SING N N 35 JQF C2 H23C SING N N 36 JQF C6 H6 SING N N 37 JQF C10 H10 SING N N 38 JQF C7 H7 SING N N 39 JQF C9 H9 SING N N 40 JQF N2 H2 SING N N 41 JQF C13 H13 SING N N 42 JQF C16 H16 SING N N 43 JQF C14 H14 SING N N 44 JQF C15 H15 SING N N 45 # 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 JQF SMILES ACDLabs 12.01 "O=C(Nc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3)CC(C)C" JQF InChI InChI 1.03 "InChI=1S/C19H19N3O2/c1-12(2)11-17(23)20-14-9-7-13(8-10-14)18-21-16-6-4-3-5-15(16)19(24)22-18/h3-10,12H,11H2,1-2H3,(H,20,23)(H,21,22,24)" JQF InChIKey InChI 1.03 IJWQZPJVSBDCPK-UHFFFAOYSA-N JQF SMILES_CANONICAL CACTVS 3.370 "CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2" JQF SMILES CACTVS 3.370 "CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2" JQF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)CC(=O)Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2" JQF SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(=O)Nc1ccc(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 JQF "SYSTEMATIC NAME" ACDLabs 12.01 "3-methyl-N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]butanamide" JQF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-methyl-N-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JQF "Create component" 2013-06-20 EBI JQF "Initial release" 2013-10-30 RCSB JQF "Other modification" 2014-05-12 EBI #