data_79A # _chem_comp.id 79A _chem_comp.name "3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 F3 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms PT2385 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-14 _chem_comp.pdbx_modified_date 2021-03-01 _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 383.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79A _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 5TBM _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 79A N1 N1 N 0 1 N N N 18.441 1.963 -8.638 -5.293 -1.577 3.114 N1 79A 1 79A C17 C1 C 0 1 N N N 18.993 1.124 -9.264 -4.950 -1.050 2.169 C17 79A 2 79A C6 C2 C 0 1 Y N N 19.660 0.223 -9.932 -4.516 -0.385 0.976 C6 79A 3 79A C7 C3 C 0 1 Y N N 20.931 0.481 -10.449 -3.242 0.180 0.914 C7 79A 4 79A C8 C4 C 0 1 Y N N 21.577 -0.506 -11.164 -2.829 0.822 -0.242 C8 79A 5 79A C9 C5 C 0 1 Y N N 20.974 -1.739 -11.430 -3.680 0.902 -1.335 C9 79A 6 79A C10 C6 C 0 1 Y N N 19.707 -1.996 -10.899 -4.946 0.342 -1.276 C10 79A 7 79A F1 F1 F 0 1 N N N 19.080 -3.186 -11.078 -5.769 0.424 -2.343 F1 79A 8 79A C5 C7 C 0 1 Y N N 19.080 -1.006 -10.167 -5.365 -0.306 -0.129 C5 79A 9 79A O1 O1 O 0 1 N N N 22.789 -0.124 -11.649 -1.588 1.373 -0.306 O1 79A 10 79A C1 C8 C 0 1 Y N N 23.852 -0.285 -10.804 -0.517 0.537 -0.294 C1 79A 11 79A C14 C9 C 0 1 Y N N 25.014 0.103 -11.392 0.769 1.058 -0.221 C14 79A 12 79A C15 C10 C 0 1 N N N 25.215 0.646 -12.798 1.243 2.494 -0.147 C15 79A 13 79A C11 C11 C 0 1 N N N 26.709 0.396 -12.998 2.702 2.412 0.351 C11 79A 14 79A F3 F2 F 0 1 N N N 27.186 1.299 -13.846 2.757 2.502 1.746 F3 79A 15 79A F2 F3 F 0 1 N N N 26.866 -0.788 -13.547 3.487 3.405 -0.244 F2 79A 16 79A C13 C12 C 0 1 Y N N 26.191 -0.063 -10.690 1.856 0.206 -0.210 C13 79A 17 79A C12 C13 C 0 1 N N S 27.304 0.394 -11.565 3.136 1.010 -0.126 C12 79A 18 79A O4 O2 O 0 1 N N N 27.634 1.726 -11.186 4.031 0.420 0.818 O4 79A 19 79A C4 C14 C 0 1 Y N N 26.172 -0.585 -9.390 1.660 -1.164 -0.271 C4 79A 20 79A S1 S1 S 0 1 N N N 27.588 -0.747 -8.548 3.047 -2.250 -0.257 S1 79A 21 79A C16 C15 C 0 1 N N N 27.906 0.824 -8.226 3.926 -1.883 -1.801 C16 79A 22 79A O3 O3 O 0 1 N N N 27.223 -1.585 -7.442 3.811 -1.827 0.865 O3 79A 23 79A O2 O4 O 0 1 N N N 28.463 -1.390 -9.478 2.475 -3.550 -0.305 O2 79A 24 79A C3 C16 C 0 1 Y N N 24.994 -0.935 -8.757 0.381 -1.683 -0.344 C3 79A 25 79A C2 C17 C 0 1 Y N N 23.769 -0.779 -9.506 -0.709 -0.835 -0.350 C2 79A 26 79A H1 H1 H 0 1 N N N 21.402 1.440 -10.291 -2.580 0.118 1.765 H1 79A 27 79A H2 H2 H 0 1 N N N 21.478 -2.479 -12.034 -3.355 1.403 -2.235 H2 79A 28 79A H3 H3 H 0 1 N N N 18.098 -1.202 -9.763 -6.352 -0.741 -0.085 H3 79A 29 79A H4 H4 H 0 1 N N N 24.974 1.718 -12.855 1.205 2.957 -1.133 H4 79A 30 79A H5 H5 H 0 1 N N N 24.611 0.095 -13.534 0.632 3.057 0.559 H5 79A 31 79A H6 H6 H 0 1 N N N 28.167 -0.286 -11.507 3.609 1.074 -1.106 H6 79A 32 79A H7 H7 H 0 1 N N N 27.998 1.725 -10.309 4.852 0.916 0.945 H7 79A 33 79A H8 H8 H 0 1 N N N 27.171 1.207 -7.502 4.229 -0.836 -1.806 H8 79A 34 79A H9 H9 H 0 1 N N N 28.918 0.914 -7.803 4.809 -2.517 -1.875 H9 79A 35 79A H10 H10 H 0 1 N N N 27.844 1.409 -9.156 3.268 -2.075 -2.648 H10 79A 36 79A H11 H11 H 0 1 N N N 24.990 -1.310 -7.744 0.234 -2.752 -0.392 H11 79A 37 79A H12 H12 H 0 1 N N N 22.815 -1.039 -9.071 -1.709 -1.240 -0.401 H12 79A 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 79A F3 C11 SING N N 1 79A F2 C11 SING N N 2 79A C11 C15 SING N N 3 79A C11 C12 SING N N 4 79A C15 C14 SING N N 5 79A O1 C8 SING N N 6 79A O1 C1 SING N N 7 79A C12 O4 SING N N 8 79A C12 C13 SING N N 9 79A C9 C8 DOUB Y N 10 79A C9 C10 SING Y N 11 79A C14 C1 DOUB Y N 12 79A C14 C13 SING Y N 13 79A C8 C7 SING Y N 14 79A F1 C10 SING N N 15 79A C10 C5 DOUB Y N 16 79A C1 C2 SING Y N 17 79A C13 C4 DOUB Y N 18 79A C7 C6 DOUB Y N 19 79A C5 C6 SING Y N 20 79A C6 C17 SING N N 21 79A C2 C3 DOUB Y N 22 79A O2 S1 DOUB N N 23 79A C4 C3 SING Y N 24 79A C4 S1 SING N N 25 79A C17 N1 TRIP N N 26 79A S1 C16 SING N N 27 79A S1 O3 DOUB N N 28 79A C7 H1 SING N N 29 79A C9 H2 SING N N 30 79A C5 H3 SING N N 31 79A C15 H4 SING N N 32 79A C15 H5 SING N N 33 79A C12 H6 SING N N 34 79A O4 H7 SING N N 35 79A C16 H8 SING N N 36 79A C16 H9 SING N N 37 79A C16 H10 SING N N 38 79A C3 H11 SING N N 39 79A C2 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 79A SMILES ACDLabs 12.01 "N#Cc1cc(cc(c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(C)(=O)=O" 79A InChI InChI 1.03 "InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1" 79A InChIKey InChI 1.03 ONBSHRSJOPSEGS-INIZCTEOSA-N 79A SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[C@@H](O)c13" 79A SMILES CACTVS 3.385 "C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[CH](O)c13" 79A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1ccc(c2c1[C@@H](C(C2)(F)F)O)Oc3cc(cc(c3)F)C#N" 79A SMILES "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)c1ccc(c2c1C(C(C2)(F)F)O)Oc3cc(cc(c3)F)C#N" # # 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 79A "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile" 79A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[[(1~{S})-2,2-bis(fluoranyl)-7-methylsulfonyl-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 79A "Create component" 2016-09-14 RCSB 79A "Initial release" 2016-09-21 RCSB 79A "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 79A _pdbx_chem_comp_synonyms.name PT2385 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##