data_86U # _chem_comp.id 86U _chem_comp.name "6,7-bis(fluoranyl)-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H17 F2 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-27 _chem_comp.pdbx_modified_date 2018-03-02 _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 321.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 86U _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 5XIH _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 86U O20 O1 O 0 1 N N N 6.951 -13.186 23.888 -5.828 -1.277 -0.831 O20 86U 1 86U C19 C1 C 0 1 N N N 7.157 -14.317 24.326 -5.584 -0.428 -0.008 C19 86U 2 86U C18 C2 C 0 1 N N N 6.353 -15.482 23.833 -6.695 0.371 0.641 C18 86U 3 86U C17 C3 C 0 1 N N N 7.298 -16.611 23.350 -6.323 1.857 0.561 C17 86U 4 86U C16 C4 C 0 1 N N N 8.646 -16.551 24.111 -4.918 2.054 1.133 C16 86U 5 86U N15 N1 N 0 1 N N N 8.477 -15.993 25.463 -3.940 1.320 0.320 N15 86U 6 86U C14 C5 C 0 1 N N R 8.221 -14.553 25.366 -4.160 -0.135 0.412 C14 86U 7 86U C13 C6 C 0 1 N N N 7.757 -13.987 26.710 -3.190 -0.863 -0.521 C13 86U 8 86U C12 C7 C 0 1 N N N 8.882 -13.155 27.329 -1.757 -0.667 -0.020 C12 86U 9 86U C11 C8 C 0 1 N N N 8.281 -11.980 28.103 -0.787 -1.394 -0.953 C11 86U 10 86U N10 N2 N 0 1 N N N 7.753 -12.423 29.414 0.585 -1.206 -0.474 N10 86U 11 86U C22 C9 C 0 1 N N N 8.593 -13.021 30.324 1.307 -0.147 -0.907 C22 86U 12 86U O23 O2 O 0 1 N N N 9.784 -13.200 30.076 0.839 0.659 -1.690 O23 86U 13 86U C06 C10 C 0 1 Y N N 7.989 -13.425 31.589 2.677 -0.007 -0.394 C06 86U 14 86U C05 C11 C 0 1 Y N N 8.763 -14.037 32.567 3.502 1.049 -0.778 C05 86U 15 86U C03 C12 C 0 1 Y N N 8.184 -14.421 33.771 4.780 1.134 -0.267 C03 86U 16 86U F40 F1 F 0 1 N N N 8.935 -15.015 34.722 5.583 2.155 -0.636 F40 86U 17 86U C02 C13 C 0 1 Y N N 6.831 -14.193 33.995 5.248 0.174 0.628 C02 86U 18 86U F41 F2 F 0 1 N N N 6.269 -14.566 35.165 6.503 0.274 1.119 F41 86U 19 86U C24 C14 C 0 1 Y N N 6.057 -13.581 33.016 4.445 -0.877 1.018 C24 86U 20 86U C07 C15 C 0 1 Y N N 6.634 -13.196 31.811 3.149 -0.982 0.513 C07 86U 21 86U N08 N3 N 0 1 N N N 5.846 -12.578 30.826 2.326 -2.000 0.871 N08 86U 22 86U C09 C16 C 0 1 N N N 6.442 -12.237 29.713 1.118 -2.095 0.406 C09 86U 23 86U H1 H1 H 0 1 N N N 5.716 -15.157 22.997 -7.631 0.197 0.112 H1 86U 24 86U H2 H2 H 0 1 N N N 5.721 -15.860 24.650 -6.801 0.074 1.685 H2 86U 25 86U H3 H3 H 0 1 N N N 6.822 -17.585 23.533 -6.341 2.181 -0.480 H3 86U 26 86U H4 H4 H 0 1 N N N 7.485 -16.491 22.273 -7.037 2.443 1.139 H4 86U 27 86U H5 H5 H 0 1 N N N 9.056 -17.568 24.193 -4.670 3.116 1.127 H5 86U 28 86U H6 H6 H 0 1 N N N 9.347 -15.917 23.548 -4.889 1.683 2.157 H6 86U 29 86U H7 H7 H 0 1 N N N 7.704 -16.440 25.914 -3.960 1.632 -0.639 H7 86U 30 86U H9 H9 H 0 1 N N N 9.142 -14.034 25.062 -4.005 -0.468 1.438 H9 86U 31 86U H10 H10 H 0 1 N N N 6.873 -13.351 26.554 -3.427 -1.927 -0.535 H10 86U 32 86U H11 H11 H 0 1 N N N 7.498 -14.815 27.387 -3.281 -0.457 -1.528 H11 86U 33 86U H12 H12 H 0 1 N N N 9.469 -13.784 28.015 -1.520 0.397 -0.007 H12 86U 34 86U H13 H13 H 0 1 N N N 9.536 -12.773 26.532 -1.666 -1.072 0.987 H13 86U 35 86U H14 H14 H 0 1 N N N 9.060 -11.221 28.267 -1.025 -2.458 -0.967 H14 86U 36 86U H15 H15 H 0 1 N N N 7.461 -11.543 27.514 -0.879 -0.989 -1.961 H15 86U 37 86U H16 H16 H 0 1 N N N 9.814 -14.214 32.392 3.143 1.796 -1.471 H16 86U 38 86U H17 H17 H 0 1 N N N 5.006 -13.404 33.192 4.818 -1.616 1.712 H17 86U 39 86U H18 H18 H 0 1 N N N 5.832 -11.762 28.959 0.507 -2.924 0.730 H18 86U 40 # 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 86U C17 C18 SING N N 1 86U C17 C16 SING N N 2 86U C18 C19 SING N N 3 86U O20 C19 DOUB N N 4 86U C16 N15 SING N N 5 86U C19 C14 SING N N 6 86U C14 N15 SING N N 7 86U C14 C13 SING N N 8 86U C13 C12 SING N N 9 86U C12 C11 SING N N 10 86U C11 N10 SING N N 11 86U N10 C09 SING N N 12 86U N10 C22 SING N N 13 86U C09 N08 DOUB N N 14 86U O23 C22 DOUB N N 15 86U C22 C06 SING N N 16 86U N08 C07 SING N N 17 86U C06 C07 DOUB Y N 18 86U C06 C05 SING Y N 19 86U C07 C24 SING Y N 20 86U C05 C03 DOUB Y N 21 86U C24 C02 DOUB Y N 22 86U C03 C02 SING Y N 23 86U C03 F40 SING N N 24 86U C02 F41 SING N N 25 86U C18 H1 SING N N 26 86U C18 H2 SING N N 27 86U C17 H3 SING N N 28 86U C17 H4 SING N N 29 86U C16 H5 SING N N 30 86U C16 H6 SING N N 31 86U N15 H7 SING N N 32 86U C14 H9 SING N N 33 86U C13 H10 SING N N 34 86U C13 H11 SING N N 35 86U C12 H12 SING N N 36 86U C12 H13 SING N N 37 86U C11 H14 SING N N 38 86U C11 H15 SING N N 39 86U C05 H16 SING N N 40 86U C24 H17 SING N N 41 86U C09 H18 SING N N 42 # 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 86U InChI InChI 1.03 "InChI=1S/C16H17F2N3O2/c17-11-7-10-14(8-12(11)18)20-9-21(16(10)23)6-2-3-13-15(22)4-1-5-19-13/h7-9,13,19H,1-6H2/t13-/m1/s1" 86U InChIKey InChI 1.03 AULNDINGOXSVFS-CYBMUJFWSA-N 86U SMILES_CANONICAL CACTVS 3.385 "Fc1cc2N=CN(CCC[C@H]3NCCCC3=O)C(=O)c2cc1F" 86U SMILES CACTVS 3.385 "Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C(=O)c2cc1F" 86U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c2c(cc(c1F)F)N=CN(C2=O)CCC[C@@H]3C(=O)CCCN3" 86U SMILES "OpenEye OEToolkits" 2.0.6 "c1c2c(cc(c1F)F)N=CN(C2=O)CCCC3C(=O)CCCN3" # 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 86U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6,7-bis(fluoranyl)-3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]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 86U "Create component" 2017-04-27 RCSB 86U "Initial release" 2018-03-07 RCSB #