data_K89 # _chem_comp.id K89 _chem_comp.name "4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris(fluoranyl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H16 F4 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-06 _chem_comp.pdbx_modified_date 2017-02-17 _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 432.389 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K89 _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 5T2P _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 K89 C10 C1 C 0 1 Y N N 27.988 14.933 -43.846 -3.917 0.384 0.430 C10 K89 1 K89 C12 C2 C 0 1 Y N N 27.519 17.299 -43.545 -6.088 1.340 0.062 C12 K89 2 K89 C15 C3 C 0 1 Y N N 27.261 14.670 -42.667 -4.362 -0.825 -0.088 C15 K89 3 K89 O20 O1 O 0 1 N N N 28.563 11.206 -50.394 2.777 -2.300 -1.278 O20 K89 4 K89 C23 C4 C 0 1 N N N 26.443 9.234 -50.137 5.567 -0.106 0.096 C23 K89 5 K89 C24 C5 C 0 1 N N N 25.123 8.623 -50.596 5.544 1.424 0.161 C24 K89 6 K89 C25 C6 C 0 1 N N N 24.005 8.684 -49.586 5.536 1.991 -1.260 C25 K89 7 K89 C27 C7 C 0 1 N N N 25.151 10.801 -48.640 4.286 -0.009 -2.081 C27 K89 8 K89 C01 C8 C 0 1 Y N N 29.747 10.542 -45.321 0.050 0.630 1.931 C01 K89 9 K89 C02 C9 C 0 1 Y N N 29.942 9.697 -46.408 1.335 0.667 2.427 C02 K89 10 K89 C03 C10 C 0 1 Y N N 29.309 10.006 -47.622 2.347 -0.038 1.792 C03 K89 11 K89 C04 C11 C 0 1 Y N N 28.521 11.111 -47.824 2.072 -0.784 0.656 C04 K89 12 K89 C05 C12 C 0 1 Y N N 28.368 11.909 -46.703 0.789 -0.829 0.152 C05 K89 13 K89 C06 C13 C 0 1 Y N N 28.999 11.677 -45.441 -0.234 -0.124 0.790 C06 K89 14 K89 C07 C14 C 0 1 N N N 28.711 12.590 -44.379 -1.610 -0.168 0.254 C07 K89 15 K89 O08 O2 O 0 1 N N N 28.697 12.203 -43.215 -1.852 -0.818 -0.745 O08 K89 16 K89 N09 N1 N 0 1 N N N 28.460 13.892 -44.659 -2.595 0.513 0.871 N09 K89 17 K89 C11 C15 C 0 1 Y N N 28.102 16.249 -44.270 -4.783 1.467 0.504 C11 K89 18 K89 C13 C16 C 0 1 Y N N 26.827 17.063 -42.349 -6.534 0.129 -0.445 C13 K89 19 K89 C14 C17 C 0 1 Y N N 26.690 15.717 -41.930 -5.669 -0.951 -0.524 C14 K89 20 K89 F16 F1 F 0 1 N N N 26.025 15.470 -40.793 -6.102 -2.128 -1.028 F16 K89 21 K89 F17 F2 F 0 1 N N N 26.272 18.075 -41.668 -7.808 0.006 -0.876 F17 K89 22 K89 F18 F3 F 0 1 N N N 27.696 18.547 -43.986 -6.932 2.392 0.139 F18 K89 23 K89 S19 S1 S 0 1 N N N 27.699 11.530 -49.337 3.363 -1.676 -0.144 S19 K89 24 K89 O21 O3 O 0 1 N N N 27.183 12.858 -49.196 4.044 -2.396 0.874 O21 K89 25 K89 N22 N2 N 0 1 N N N 26.381 10.575 -49.476 4.440 -0.561 -0.728 N22 K89 26 K89 C26 C18 C 0 1 N N N 23.853 10.075 -49.007 4.277 1.520 -1.992 C26 K89 27 K89 O28 O4 O 0 1 N N N 22.829 8.319 -50.236 5.547 3.419 -1.203 O28 K89 28 K89 F29 F4 F 0 1 N N N 29.516 9.178 -48.636 3.605 0.002 2.283 F29 K89 29 K89 H1 H1 H 0 1 N N N 27.143 13.651 -42.328 -3.688 -1.667 -0.150 H1 K89 30 K89 H2 H2 H 0 1 N N N 26.902 8.534 -49.423 6.504 -0.439 -0.350 H2 K89 31 K89 H3 H3 H 0 1 N N N 27.089 9.331 -51.022 5.475 -0.518 1.101 H3 K89 32 K89 H4 H4 H 0 1 N N N 24.796 9.158 -51.500 4.649 1.752 0.689 H4 K89 33 K89 H5 H5 H 0 1 N N N 25.304 7.566 -50.841 6.429 1.779 0.689 H5 K89 34 K89 H6 H6 H 0 1 N N N 24.226 7.983 -48.768 6.419 1.642 -1.795 H6 K89 35 K89 H7 H7 H 0 1 N N N 25.404 10.507 -47.611 5.118 -0.334 -2.705 H7 K89 36 K89 H8 H8 H 0 1 N N N 24.936 11.879 -48.671 3.347 -0.357 -2.513 H8 K89 37 K89 H9 H9 H 0 1 N N N 30.194 10.297 -44.369 -0.737 1.180 2.425 H9 K89 38 K89 H10 H10 H 0 1 N N N 30.568 8.821 -46.320 1.555 1.247 3.311 H10 K89 39 K89 H11 H11 H 0 1 N N N 27.724 12.772 -46.788 0.576 -1.410 -0.733 H11 K89 40 K89 H12 H12 H 0 1 N N N 28.642 14.155 -45.606 -2.389 1.092 1.621 H12 K89 41 K89 H13 H13 H 0 1 N N N 28.649 16.469 -45.175 -4.438 2.408 0.907 H13 K89 42 K89 H14 H14 H 0 1 N N N 23.322 10.691 -49.748 3.394 1.847 -1.443 H14 K89 43 K89 H15 H15 H 0 1 N N N 23.244 9.994 -48.094 4.260 1.943 -2.996 H15 K89 44 K89 H16 H16 H 0 1 N N N 22.105 8.349 -49.622 5.542 3.847 -2.070 H16 K89 45 # 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 K89 C24 C23 SING N N 1 K89 C24 C25 SING N N 2 K89 O20 S19 DOUB N N 3 K89 O28 C25 SING N N 4 K89 C23 N22 SING N N 5 K89 C25 C26 SING N N 6 K89 N22 S19 SING N N 7 K89 N22 C27 SING N N 8 K89 S19 O21 DOUB N N 9 K89 S19 C04 SING N N 10 K89 C26 C27 SING N N 11 K89 F29 C03 SING N N 12 K89 C04 C03 DOUB Y N 13 K89 C04 C05 SING Y N 14 K89 C03 C02 SING Y N 15 K89 C05 C06 DOUB Y N 16 K89 C02 C01 DOUB Y N 17 K89 C06 C01 SING Y N 18 K89 C06 C07 SING N N 19 K89 N09 C07 SING N N 20 K89 N09 C10 SING N N 21 K89 C07 O08 DOUB N N 22 K89 C11 C10 DOUB Y N 23 K89 C11 C12 SING Y N 24 K89 F18 C12 SING N N 25 K89 C10 C15 SING Y N 26 K89 C12 C13 DOUB Y N 27 K89 C15 C14 DOUB Y N 28 K89 C13 C14 SING Y N 29 K89 C13 F17 SING N N 30 K89 C14 F16 SING N N 31 K89 C15 H1 SING N N 32 K89 C23 H2 SING N N 33 K89 C23 H3 SING N N 34 K89 C24 H4 SING N N 35 K89 C24 H5 SING N N 36 K89 C25 H6 SING N N 37 K89 C27 H7 SING N N 38 K89 C27 H8 SING N N 39 K89 C01 H9 SING N N 40 K89 C02 H10 SING N N 41 K89 C05 H11 SING N N 42 K89 N09 H12 SING N N 43 K89 C11 H13 SING N N 44 K89 C26 H14 SING N N 45 K89 C26 H15 SING N N 46 K89 O28 H16 SING N N 47 # 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 K89 InChI InChI 1.03 "InChI=1S/C18H16F4N2O4S/c19-13-2-1-10(18(26)23-11-8-14(20)17(22)15(21)9-11)7-16(13)29(27,28)24-5-3-12(25)4-6-24/h1-2,7-9,12,25H,3-6H2,(H,23,26)" K89 InChIKey InChI 1.03 KKMFSVNFPUPGCA-UHFFFAOYSA-N K89 SMILES_CANONICAL CACTVS 3.385 "OC1CCN(CC1)[S](=O)(=O)c2cc(ccc2F)C(=O)Nc3cc(F)c(F)c(F)c3" K89 SMILES CACTVS 3.385 "OC1CCN(CC1)[S](=O)(=O)c2cc(ccc2F)C(=O)Nc3cc(F)c(F)c(F)c3" K89 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1C(=O)Nc2cc(c(c(c2)F)F)F)S(=O)(=O)N3CCC(CC3)O)F" K89 SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(c(cc1C(=O)Nc2cc(c(c(c2)F)F)F)S(=O)(=O)N3CCC(CC3)O)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 K89 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris(fluoranyl)phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K89 "Create component" 2016-09-06 PDBJ K89 "Initial release" 2017-02-22 RCSB #