data_KU3 # _chem_comp.id KU3 _chem_comp.name "(5-fluoroisoindolin-2-yl)(4-hydroxy-5-isopropylbenzo[d]isoxazol-7-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 F N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)[4-hydroxy-7-(propan-2-yl)-1,2-benzoxazol-5-yl]methanone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 340.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KU3 _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 5UCJ _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 KU3 C01 C1 C 0 1 N N N 22.003 97.386 -9.245 -1.530 -3.377 -0.234 C01 KU3 1 KU3 C02 C2 C 0 1 N N N 21.814 98.291 -8.019 -2.613 -2.651 0.568 C02 KU3 2 KU3 C03 C3 C 0 1 N N N 22.079 97.544 -6.722 -2.414 -2.928 2.060 C03 KU3 3 KU3 C04 C4 C 0 1 Y N N 22.739 99.494 -8.213 -2.517 -1.169 0.314 C04 KU3 4 KU3 C05 C5 C 0 1 Y N N 24.080 99.413 -7.898 -1.370 -0.502 0.626 C05 KU3 5 KU3 C06 C6 C 0 1 Y N N 24.900 100.540 -8.113 -1.261 0.877 0.397 C06 KU3 6 KU3 C07 C7 C 0 1 Y N N 24.382 101.717 -8.637 -2.336 1.581 -0.156 C07 KU3 7 KU3 O08 O1 O 0 1 N N N 25.235 102.797 -8.840 -2.240 2.913 -0.380 O08 KU3 8 KU3 C09 C8 C 0 1 Y N N 23.016 101.795 -8.974 -3.513 0.891 -0.475 C09 KU3 9 KU3 C10 C9 C 0 1 Y N N 22.208 100.674 -8.754 -3.600 -0.491 -0.242 C10 KU3 10 KU3 O11 O2 O 0 1 Y N N 20.969 100.969 -9.144 -4.827 -0.882 -0.638 O11 KU3 11 KU3 N12 N1 N 0 1 Y N N 20.922 102.224 -9.591 -5.541 0.236 -1.127 N12 KU3 12 KU3 C13 C10 C 0 1 Y N N 22.120 102.819 -9.540 -4.795 1.296 -1.057 C13 KU3 13 KU3 C14 C11 C 0 1 N N N 26.366 100.416 -7.742 -0.015 1.585 0.740 C14 KU3 14 KU3 O15 O3 O 0 1 N N N 27.233 100.316 -8.547 -0.062 2.660 1.308 O15 KU3 15 KU3 N16 N2 N 0 1 N N N 26.686 100.358 -6.349 1.177 1.042 0.424 N16 KU3 16 KU3 C17 C12 C 0 1 N N N 25.733 100.467 -5.250 1.401 -0.180 -0.356 C17 KU3 17 KU3 C18 C13 C 0 1 Y N N 26.589 100.763 -4.026 2.891 -0.395 -0.452 C18 KU3 18 KU3 C19 C14 C 0 1 Y N N 27.916 100.615 -4.352 3.534 0.624 0.222 C19 KU3 19 KU3 C20 C15 C 0 1 N N N 28.035 100.215 -5.830 2.499 1.562 0.789 C20 KU3 20 KU3 C21 C16 C 0 1 Y N N 28.906 100.836 -3.388 4.916 0.650 0.279 C21 KU3 21 KU3 C22 C17 C 0 1 Y N N 28.521 101.194 -2.109 5.655 -0.343 -0.340 C22 KU3 22 KU3 F23 F1 F 0 1 N N N 29.472 101.404 -1.166 7.005 -0.317 -0.284 F23 KU3 23 KU3 C24 C18 C 0 1 Y N N 27.187 101.337 -1.766 5.009 -1.364 -1.016 C24 KU3 24 KU3 C25 C19 C 0 1 Y N N 26.208 101.126 -2.716 3.629 -1.390 -1.071 C25 KU3 25 KU3 H1 H1 H 0 1 N N N 21.355 96.502 -9.152 -0.548 -3.018 0.075 H1 KU3 26 KU3 H2 H2 H 0 1 N N N 21.736 97.942 -10.156 -1.599 -4.449 -0.050 H2 KU3 27 KU3 H3 H3 H 0 1 N N N 23.054 97.066 -9.306 -1.671 -3.180 -1.296 H3 KU3 28 KU3 H4 H4 H 0 1 N N N 20.774 98.650 -8.010 -3.595 -3.010 0.259 H4 KU3 29 KU3 H5 H5 H 0 1 N N N 21.934 98.224 -5.870 -1.432 -2.569 2.368 H5 KU3 30 KU3 H6 H6 H 0 1 N N N 21.382 96.697 -6.638 -3.186 -2.411 2.631 H6 KU3 31 KU3 H7 H7 H 0 1 N N N 23.113 97.169 -6.720 -2.483 -4.000 2.243 H7 KU3 32 KU3 H8 H8 H 0 1 N N N 24.495 98.502 -7.493 -0.538 -1.040 1.053 H8 KU3 33 KU3 H9 H9 H 0 1 N N N 26.112 102.566 -8.557 -1.900 3.141 -1.257 H9 KU3 34 KU3 H10 H10 H 0 1 N N N 22.373 103.824 -9.845 -5.074 2.295 -1.358 H10 KU3 35 KU3 H11 H11 H 0 1 N N N 25.021 101.286 -5.433 0.937 -1.029 0.146 H11 KU3 36 KU3 H12 H12 H 0 1 N N N 25.182 99.524 -5.119 0.979 -0.063 -1.354 H12 KU3 37 KU3 H13 H13 H 0 1 N N N 28.381 99.175 -5.926 2.632 2.559 0.370 H13 KU3 38 KU3 H14 H14 H 0 1 N N N 28.730 100.883 -6.360 2.593 1.601 1.874 H14 KU3 39 KU3 H15 H15 H 0 1 N N N 29.951 100.729 -3.638 5.419 1.448 0.806 H15 KU3 40 KU3 H16 H16 H 0 1 N N N 26.913 101.613 -0.758 5.584 -2.141 -1.499 H16 KU3 41 KU3 H17 H17 H 0 1 N N N 25.165 101.237 -2.461 3.126 -2.186 -1.598 H17 KU3 42 # # 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 KU3 N12 C13 DOUB Y N 1 KU3 N12 O11 SING Y N 2 KU3 C13 C09 SING Y N 3 KU3 C01 C02 SING N N 4 KU3 O11 C10 SING Y N 5 KU3 C09 C10 DOUB Y N 6 KU3 C09 C07 SING Y N 7 KU3 O08 C07 SING N N 8 KU3 C10 C04 SING Y N 9 KU3 C07 C06 DOUB Y N 10 KU3 O15 C14 DOUB N N 11 KU3 C04 C02 SING N N 12 KU3 C04 C05 DOUB Y N 13 KU3 C06 C05 SING Y N 14 KU3 C06 C14 SING N N 15 KU3 C02 C03 SING N N 16 KU3 C14 N16 SING N N 17 KU3 N16 C20 SING N N 18 KU3 N16 C17 SING N N 19 KU3 C20 C19 SING N N 20 KU3 C17 C18 SING N N 21 KU3 C19 C18 DOUB Y N 22 KU3 C19 C21 SING Y N 23 KU3 C18 C25 SING Y N 24 KU3 C21 C22 DOUB Y N 25 KU3 C25 C24 DOUB Y N 26 KU3 C22 C24 SING Y N 27 KU3 C22 F23 SING N N 28 KU3 C01 H1 SING N N 29 KU3 C01 H2 SING N N 30 KU3 C01 H3 SING N N 31 KU3 C02 H4 SING N N 32 KU3 C03 H5 SING N N 33 KU3 C03 H6 SING N N 34 KU3 C03 H7 SING N N 35 KU3 C05 H8 SING N N 36 KU3 O08 H9 SING N N 37 KU3 C13 H10 SING N N 38 KU3 C17 H11 SING N N 39 KU3 C17 H12 SING N N 40 KU3 C20 H13 SING N N 41 KU3 C20 H14 SING N N 42 KU3 C21 H15 SING N N 43 KU3 C24 H16 SING N N 44 KU3 C25 H17 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 KU3 SMILES ACDLabs 12.01 "CC(C)c3cc(C(N1Cc2c(C1)ccc(c2)F)=O)c(O)c4c3onc4" KU3 InChI InChI 1.03 "InChI=1S/C19H17FN2O3/c1-10(2)14-6-15(17(23)16-7-21-25-18(14)16)19(24)22-8-11-3-4-13(20)5-12(11)9-22/h3-7,10,23H,8-9H2,1-2H3" KU3 InChIKey InChI 1.03 XKVXUSFQFBIYEQ-UHFFFAOYSA-N KU3 SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cc(c(O)c2cnoc12)C(=O)N3Cc4ccc(F)cc4C3" KU3 SMILES CACTVS 3.385 "CC(C)c1cc(c(O)c2cnoc12)C(=O)N3Cc4ccc(F)cc4C3" KU3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc(c(c2c1onc2)O)C(=O)N3Cc4ccc(cc4C3)F" KU3 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1cc(c(c2c1onc2)O)C(=O)N3Cc4ccc(cc4C3)F" # # 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 KU3 "SYSTEMATIC NAME" ACDLabs 12.01 "(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)[4-hydroxy-7-(propan-2-yl)-1,2-benzoxazol-5-yl]methanone" KU3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(5-fluoranyl-1,3-dihydroisoindol-2-yl)-(4-oxidanyl-7-propan-2-yl-1,2-benzoxazol-5-yl)methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KU3 "Create component" 2017-01-10 RCSB KU3 "Modify name" 2017-08-09 RCSB KU3 "Initial release" 2018-01-10 RCSB KU3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KU3 _pdbx_chem_comp_synonyms.name "(5-fluoro-1,3-dihydro-2H-isoindol-2-yl)[4-hydroxy-7-(propan-2-yl)-1,2-benzoxazol-5-yl]methanone" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##