data_86D # _chem_comp.id 86D _chem_comp.name "3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H10 F5 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-06 _chem_comp.pdbx_modified_date 2017-01-20 _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 419.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 86D _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 5UFP _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 86D N1 N1 N 0 1 N N N 18.316 1.956 -8.748 -5.737 -1.546 3.014 N1 86D 1 86D C17 C1 C 0 1 N N N 18.900 1.106 -9.307 -5.332 -1.039 2.082 C17 86D 2 86D C6 C2 C 0 1 Y N N 19.579 0.205 -9.962 -4.822 -0.399 0.906 C6 86D 3 86D C7 C3 C 0 1 Y N N 20.879 0.506 -10.427 -3.581 0.237 0.939 C7 86D 4 86D C8 C4 C 0 1 Y N N 21.586 -0.475 -11.089 -3.092 0.854 -0.201 C8 86D 5 86D C9 C5 C 0 1 Y N N 21.026 -1.731 -11.285 -3.837 0.839 -1.373 C9 86D 6 86D C10 C6 C 0 1 Y N N 19.741 -2.034 -10.832 -5.069 0.208 -1.408 C10 86D 7 86D F1 F1 F 0 1 N N N 19.203 -3.271 -11.027 -5.789 0.198 -2.551 F1 86D 8 86D C5 C7 C 0 1 Y N N 19.003 -1.059 -10.142 -5.563 -0.415 -0.277 C5 86D 9 86D O1 O1 O 0 1 N N N 22.815 -0.119 -11.578 -1.883 1.474 -0.173 O1 86D 10 86D C1 C8 C 0 1 Y N N 23.907 -0.274 -10.807 -0.774 0.703 -0.023 C1 86D 11 86D C14 C9 C 0 1 Y N N 25.082 0.096 -11.411 0.468 1.301 0.147 C14 86D 12 86D C15 C10 C 0 1 N N N 25.249 0.607 -12.851 0.854 2.764 0.201 C15 86D 13 86D C11 C11 C 0 1 N N N 26.777 0.389 -13.028 2.379 2.789 -0.035 C11 86D 14 86D F5 F2 F 0 1 N N N 27.212 1.339 -13.841 2.983 3.800 0.719 F5 86D 15 86D F2 F3 F 0 1 N N N 27.093 -0.787 -13.564 2.669 2.944 -1.395 F2 86D 16 86D C13 C12 C 0 1 Y N N 26.250 -0.112 -10.730 1.594 0.515 0.300 C13 86D 17 86D C12 C13 C 0 1 N N S 27.390 0.334 -11.629 2.814 1.396 0.467 C12 86D 18 86D O4 O2 O 0 1 N N N 27.778 1.669 -11.219 3.194 1.461 1.843 O4 86D 19 86D C4 C14 C 0 1 Y N N 26.251 -0.649 -9.403 1.479 -0.865 0.284 C4 86D 20 86D C3 C15 C 0 1 Y N N 25.037 -0.951 -8.770 0.244 -1.461 0.116 C3 86D 21 86D C2 C16 C 0 1 Y N N 23.827 -0.728 -9.498 -0.885 -0.679 -0.033 C2 86D 22 86D S1 S1 S 0 1 N N N 27.647 -0.914 -8.520 2.916 -1.866 0.479 S1 86D 23 86D O2 O3 O 0 1 N N N 28.544 -1.414 -9.467 3.925 -0.955 0.890 O2 86D 24 86D O3 O4 O 0 1 N N N 27.429 -1.928 -7.503 2.493 -2.924 1.329 O3 86D 25 86D C16 C17 C 0 1 N N N 28.125 0.496 -7.816 3.263 -2.490 -1.189 C16 86D 26 86D F3 F4 F 0 1 N N N 27.343 0.538 -6.720 2.218 -3.324 -1.602 F3 86D 27 86D F4 F5 F 0 1 N N N 27.699 1.537 -8.526 3.377 -1.413 -2.075 F4 86D 28 86D H1 H1 H 0 1 N N N 21.309 1.484 -10.267 -3.002 0.249 1.851 H1 86D 29 86D H2 H2 H 0 1 N N N 21.597 -2.490 -11.799 -3.453 1.321 -2.260 H2 86D 30 86D H3 H3 H 0 1 N N N 18.017 -1.278 -9.760 -6.522 -0.909 -0.308 H3 86D 31 86D H4 H4 H 0 1 N N N 24.664 0.012 -13.568 0.341 3.319 -0.584 H4 86D 32 86D H5 H5 H 0 1 N N N 24.973 1.668 -12.944 0.616 3.182 1.179 H5 86D 33 86D H6 H6 H 0 1 N N N 28.229 -0.376 -11.591 3.639 1.017 -0.136 H6 86D 34 86D H7 H7 H 0 1 N N N 28.159 1.635 -10.349 3.944 2.046 2.017 H7 86D 35 86D H8 H8 H 0 1 N N N 25.017 -1.340 -7.763 0.161 -2.537 0.104 H8 86D 36 86D H9 H9 H 0 1 N N N 22.867 -0.910 -9.037 -1.852 -1.143 -0.161 H9 86D 37 86D H12 H12 H 0 1 N N N 29.206 0.474 -7.615 4.195 -3.053 -1.180 H12 86D 38 # 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 86D N1 C17 TRIP N N 1 86D C17 C6 SING N N 2 86D C6 C7 DOUB Y N 3 86D C6 C5 SING Y N 4 86D C7 C8 SING Y N 5 86D C8 C9 DOUB Y N 6 86D C8 O1 SING N N 7 86D C9 C10 SING Y N 8 86D C10 F1 SING N N 9 86D C10 C5 DOUB Y N 10 86D O1 C1 SING N N 11 86D C1 C14 DOUB Y N 12 86D C1 C2 SING Y N 13 86D C14 C15 SING N N 14 86D C14 C13 SING Y N 15 86D C15 C11 SING N N 16 86D C11 F5 SING N N 17 86D C11 F2 SING N N 18 86D C11 C12 SING N N 19 86D C13 C12 SING N N 20 86D C13 C4 DOUB Y N 21 86D C12 O4 SING N N 22 86D C4 C3 SING Y N 23 86D C4 S1 SING N N 24 86D C3 C2 DOUB Y N 25 86D S1 O2 DOUB N N 26 86D S1 O3 DOUB N N 27 86D S1 C16 SING N N 28 86D C16 F3 SING N N 29 86D C16 F4 SING N N 30 86D C7 H1 SING N N 31 86D C9 H2 SING N N 32 86D C5 H3 SING N N 33 86D C15 H4 SING N N 34 86D C15 H5 SING N N 35 86D C12 H6 SING N N 36 86D O4 H7 SING N N 37 86D C3 H8 SING N N 38 86D C2 H9 SING N N 39 86D C16 H12 SING N N 40 # 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 86D SMILES ACDLabs 12.01 "N#Cc1cc(cc(F)c1)Oc3c2CC(F)(F)C(c2c(cc3)S(=O)(=O)C(F)F)O" 86D InChI InChI 1.03 "InChI=1S/C17H10F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2/t15-/m0/s1" 86D InChIKey InChI 1.03 MXUSGDMIHGLCNC-HNNXBMFYSA-N 86D SMILES_CANONICAL CACTVS 3.385 "O[C@H]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F" 86D SMILES CACTVS 3.385 "O[CH]1c2c(CC1(F)F)c(Oc3cc(F)cc(c3)C#N)ccc2[S](=O)(=O)C(F)F" 86D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC([C@H]2O)(F)F)S(=O)(=O)C(F)F" 86D SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c2c(c1Oc3cc(cc(c3)F)C#N)CC(C2O)(F)F)S(=O)(=O)C(F)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 86D "SYSTEMATIC NAME" ACDLabs 12.01 "3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile" 86D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[(1~{S})-7-[bis(fluoranyl)methylsulfonyl]-2,2-bis(fluoranyl)-1-oxidanyl-1,3-dihydroinden-4-yl]oxy]-5-fluoranyl-benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 86D "Create component" 2017-01-06 RCSB 86D "Initial release" 2017-01-25 RCSB #