data_JKN # _chem_comp.id JKN _chem_comp.name "6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 F2 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-08 _chem_comp.pdbx_modified_date 2019-08-09 _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 316.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JKN _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 6QXU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 JKN C1 C1 C 0 1 Y N N -29.112 -15.651 4.517 -3.161 -1.653 0.001 C1 JKN 1 JKN C2 C2 C 0 1 Y N N -28.311 -16.092 3.461 -2.349 -0.512 0.001 C2 JKN 2 JKN C3 C3 C 0 1 Y N N -28.857 -15.915 5.821 -4.532 -1.515 0.001 C3 JKN 3 JKN C7 C4 C 0 1 Y N N -26.976 -17.288 5.119 -4.340 0.883 0.000 C7 JKN 4 JKN C8 C5 C 0 1 N N N -26.455 -17.526 2.688 -2.075 1.947 0.001 C8 JKN 5 JKN C11 C6 C 0 1 N N N -27.772 -16.177 1.233 -0.241 0.457 0.001 C11 JKN 6 JKN C12 C7 C 0 1 Y N N -27.990 -15.716 -0.133 1.225 0.272 0.002 C12 JKN 7 JKN C13 C8 C 0 1 Y N N -29.207 -15.079 -0.418 1.770 -1.013 0.003 C13 JKN 8 JKN C14 C9 C 0 1 Y N N -29.446 -14.634 -1.708 3.139 -1.179 0.004 C14 JKN 9 JKN C15 C10 C 0 1 Y N N -28.483 -14.694 -2.713 3.973 -0.075 0.004 C15 JKN 10 JKN C16 C11 C 0 1 Y N N -27.243 -15.275 -2.421 3.440 1.202 0.004 C16 JKN 11 JKN C22 C12 C 0 1 N N N -29.859 -14.913 -4.812 5.821 -1.565 -0.710 C22 JKN 12 JKN C4 C13 C 0 1 Y N N -27.248 -16.978 3.785 -2.951 0.766 0.001 C4 JKN 13 JKN N5 N1 N 0 1 N N N -28.531 -15.718 2.193 -1.004 -0.605 0.001 N5 JKN 14 JKN C6 C14 C 0 1 Y N N -27.808 -16.783 6.116 -5.120 -0.255 0.000 C6 JKN 15 JKN N9 N2 N 0 1 N N N -26.779 -17.104 1.458 -0.738 1.732 0.001 N9 JKN 16 JKN O10 O1 O 0 1 N N N -25.560 -18.372 2.893 -2.533 3.074 0.000 O10 JKN 17 JKN C17 C15 C 0 1 Y N N -27.002 -15.765 -1.132 2.072 1.382 -0.003 C17 JKN 18 JKN C18 C16 C 0 1 N N N -28.733 -14.138 -4.111 5.468 -0.263 0.012 C18 JKN 19 JKN O19 O2 O 0 1 N N N -27.577 -14.281 -4.947 6.090 0.836 -0.656 O19 JKN 20 JKN F20 F1 F 0 1 N N N -30.115 -14.804 4.204 -2.602 -2.883 -0.004 F20 JKN 21 JKN F21 F2 F 0 1 N N N -27.542 -17.051 7.407 -6.466 -0.144 -0.000 F21 JKN 22 JKN C23 C17 C 0 1 N N N -29.071 -12.641 -4.071 5.966 -0.330 1.457 C23 JKN 23 JKN H1 H1 H 0 1 N N N -29.448 -15.467 6.606 -5.157 -2.396 0.001 H1 JKN 24 JKN H2 H2 H 0 1 N N N -26.132 -17.911 5.375 -4.803 1.859 -0.000 H2 JKN 25 JKN H3 H3 H 0 1 N N N -29.946 -14.938 0.356 1.120 -1.876 0.002 H3 JKN 26 JKN H4 H4 H 0 1 N N N -30.417 -14.224 -1.944 3.562 -2.173 0.004 H4 JKN 27 JKN H5 H5 H 0 1 N N N -26.480 -15.344 -3.182 4.096 2.060 0.005 H5 JKN 28 JKN H6 H6 H 0 1 N N N -30.781 -14.841 -4.216 5.347 -2.403 -0.200 H6 JKN 29 JKN H7 H7 H 0 1 N N N -30.034 -14.484 -5.810 5.466 -1.517 -1.740 H7 JKN 30 JKN H8 H8 H 0 1 N N N -29.569 -15.969 -4.913 6.903 -1.701 -0.705 H8 JKN 31 JKN H9 H9 H 0 1 N N N -26.281 -17.476 0.675 -0.129 2.487 0.001 H9 JKN 32 JKN H10 H10 H 0 1 N N N -26.037 -16.190 -0.900 1.657 2.379 -0.003 H10 JKN 33 JKN H11 H11 H 0 1 N N N -26.845 -13.817 -4.558 5.820 0.939 -1.579 H11 JKN 34 JKN H12 H12 H 0 1 N N N -29.956 -12.481 -3.438 7.048 -0.466 1.462 H12 JKN 35 JKN H13 H13 H 0 1 N N N -28.218 -12.084 -3.656 5.714 0.598 1.971 H13 JKN 36 JKN H14 H14 H 0 1 N N N -29.281 -12.285 -5.091 5.492 -1.168 1.967 H14 JKN 37 # # 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 JKN O19 C18 SING N N 1 JKN C22 C18 SING N N 2 JKN C18 C23 SING N N 3 JKN C18 C15 SING N N 4 JKN C15 C16 DOUB Y N 5 JKN C15 C14 SING Y N 6 JKN C16 C17 SING Y N 7 JKN C14 C13 DOUB Y N 8 JKN C17 C12 DOUB Y N 9 JKN C13 C12 SING Y N 10 JKN C12 C11 SING N N 11 JKN C11 N9 SING N N 12 JKN C11 N5 DOUB N N 13 JKN N9 C8 SING N N 14 JKN N5 C2 SING N N 15 JKN C8 O10 DOUB N N 16 JKN C8 C4 SING N N 17 JKN C2 C4 DOUB Y N 18 JKN C2 C1 SING Y N 19 JKN C4 C7 SING Y N 20 JKN F20 C1 SING N N 21 JKN C1 C3 DOUB Y N 22 JKN C7 C6 DOUB Y N 23 JKN C3 C6 SING Y N 24 JKN C6 F21 SING N N 25 JKN C3 H1 SING N N 26 JKN C7 H2 SING N N 27 JKN C13 H3 SING N N 28 JKN C14 H4 SING N N 29 JKN C16 H5 SING N N 30 JKN C22 H6 SING N N 31 JKN C22 H7 SING N N 32 JKN C22 H8 SING N N 33 JKN N9 H9 SING N N 34 JKN C17 H10 SING N N 35 JKN O19 H11 SING N N 36 JKN C23 H12 SING N N 37 JKN C23 H13 SING N N 38 JKN C23 H14 SING N N 39 # # 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 JKN InChI InChI 1.03 "InChI=1S/C17H14F2N2O2/c1-17(2,23)10-5-3-9(4-6-10)15-20-14-12(16(22)21-15)7-11(18)8-13(14)19/h3-8,23H,1-2H3,(H,20,21,22)" JKN InChIKey InChI 1.03 FHBYLOWAINBPRJ-UHFFFAOYSA-N JKN SMILES_CANONICAL CACTVS 3.385 "CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc3C(=O)N2" JKN SMILES CACTVS 3.385 "CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc3C(=O)N2" JKN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc(cc1)C2=Nc3c(cc(cc3F)F)C(=O)N2)O" JKN SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(c1ccc(cc1)C2=Nc3c(cc(cc3F)F)C(=O)N2)O" # _pdbx_chem_comp_identifier.comp_id JKN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-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 JKN "Create component" 2019-03-08 RCSB JKN "Initial release" 2019-08-14 RCSB ##