data_B6L # _chem_comp.id B6L _chem_comp.name "2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H20 F7 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 2019-01-17 _chem_comp.pdbx_modified_date 2019-04-26 _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 563.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B6L _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 6J1L _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 B6L CAA C1 C 0 1 Y N N 28.903 -1.821 -4.304 -6.301 1.073 1.083 CAA B6L 1 B6L CAB C2 C 0 1 Y N N 29.655 -0.803 -3.732 -7.222 0.043 1.115 CAB B6L 2 B6L CAC C3 C 0 1 Y N N 30.224 -0.983 -2.485 -7.711 -0.484 -0.066 CAC B6L 3 B6L CAD C4 C 0 1 Y N N 30.063 -2.169 -1.787 -7.278 0.018 -1.278 CAD B6L 4 B6L CAE C5 C 0 1 Y N N 29.303 -3.184 -2.362 -6.357 1.048 -1.311 CAE B6L 5 B6L CAF C6 C 0 1 Y N N 28.721 -2.993 -3.605 -5.868 1.576 -0.130 CAF B6L 6 B6L CAH C7 C 0 1 N N N 27.920 -4.104 -4.252 -4.863 2.698 -0.165 CAH B6L 7 B6L CAI C8 C 0 1 N N N 29.006 -5.115 -4.613 -3.470 2.125 -0.192 CAI B6L 8 B6L CAK C9 C 0 1 Y N N 30.265 -7.189 -3.802 -1.110 2.420 -0.142 CAK B6L 9 B6L CAL C10 C 0 1 Y N N 30.513 -7.970 -2.690 -0.062 3.048 -0.804 CAL B6L 10 B6L CAM C11 C 0 1 Y N N 31.425 -9.012 -2.757 1.214 2.530 -0.724 CAM B6L 11 B6L CAN C12 C 0 1 Y N N 32.071 -9.243 -3.954 1.451 1.376 0.022 CAN B6L 12 B6L CAO C13 C 0 1 Y N N 31.835 -8.461 -5.074 0.397 0.748 0.684 CAO B6L 13 B6L CAP C14 C 0 1 Y N N 30.909 -7.428 -5.011 -0.876 1.273 0.605 CAP B6L 14 B6L CAQ C15 C 0 1 Y N N 33.090 -10.354 -4.121 2.821 0.816 0.109 CAQ B6L 15 B6L CAR C16 C 0 1 Y N N 34.343 -10.311 -3.543 3.370 0.496 1.352 CAR B6L 16 B6L CAS C17 C 0 1 Y N N 35.230 -11.369 -3.771 4.648 -0.025 1.425 CAS B6L 17 B6L CAT C18 C 0 1 Y N N 34.844 -12.415 -4.606 5.382 -0.228 0.271 CAT B6L 18 B6L CAU C19 C 0 1 Y N N 33.596 -12.414 -5.180 4.842 0.088 -0.963 CAU B6L 19 B6L CAV C20 C 0 1 Y N N 32.721 -11.376 -4.947 3.565 0.603 -1.050 CAV B6L 20 B6L CAX C21 C 0 1 N N N 35.743 -13.610 -4.944 6.775 -0.796 0.358 CAX B6L 21 B6L CAY C22 C 0 1 N N N 35.922 -14.483 -3.723 6.832 -2.125 -0.397 CAY B6L 22 B6L CAZ C23 C 0 1 N N N 37.022 -13.120 -5.617 7.767 0.188 -0.266 CAZ B6L 23 B6L CBJ C24 C 0 1 N N N 32.794 0.493 -2.678 -10.495 -0.965 0.004 CBJ B6L 24 B6L CBK C25 C 0 1 N N N 33.479 -0.873 -2.584 -11.611 -2.011 0.041 CBK B6L 25 B6L FAW F1 F 0 1 N N N 34.684 -9.265 -2.729 2.654 0.696 2.480 FAW B6L 26 B6L FBB F2 F 0 1 N N N 37.800 -14.220 -5.842 7.432 0.399 -1.608 FBB B6L 27 B6L FBC F3 F 0 1 N N N 37.708 -12.192 -4.883 7.715 1.403 0.424 FBC B6L 28 B6L FBD F4 F 0 1 N N N 36.651 -12.549 -6.812 9.060 -0.340 -0.186 FBD B6L 29 B6L FBE F5 F 0 1 N N N 36.427 -13.773 -2.684 8.092 -2.708 -0.222 FBE B6L 30 B6L FBF F6 F 0 1 N N N 36.784 -15.466 -4.054 5.847 -2.986 0.099 FBF B6L 31 B6L FBG F7 F 0 1 N N N 34.698 -15.019 -3.421 6.609 -1.898 -1.760 FBG B6L 32 B6L NAJ N1 N 0 1 N N N 29.282 -6.139 -3.632 -2.403 2.948 -0.225 NAJ B6L 33 B6L OBA O1 O 0 1 N N N 35.155 -14.443 -5.914 7.117 -1.012 1.728 OBA B6L 34 B6L OBH O2 O 0 1 N N N 31.544 0.141 -0.250 -8.696 -2.475 -1.260 OBH B6L 35 B6L OBI O3 O 0 1 N N N 30.355 1.766 -2.120 -8.638 -2.450 1.214 OBI B6L 36 B6L OBL O4 O 0 1 N N N 29.615 -5.016 -5.623 -3.309 0.923 -0.183 OBL B6L 37 B6L SAG S1 S 0 1 N N N 31.196 0.390 -1.829 -8.884 -1.798 -0.025 SAG B6L 38 B6L H1 H1 H 0 1 N N N 28.467 -1.695 -5.284 -5.923 1.488 2.005 H1 B6L 39 B6L H2 H2 H 0 1 N N N 29.795 0.128 -4.261 -7.560 -0.350 2.063 H2 B6L 40 B6L H3 H3 H 0 1 N N N 30.518 -2.303 -0.817 -7.659 -0.394 -2.201 H3 B6L 41 B6L H4 H4 H 0 1 N N N 29.167 -4.119 -1.840 -6.018 1.441 -2.258 H4 B6L 42 B6L H5 H5 H 0 1 N N N 27.394 -3.746 -5.149 -5.025 3.303 -1.058 H5 B6L 43 B6L H6 H6 H 0 1 N N N 27.193 -4.534 -3.548 -4.983 3.321 0.722 H6 B6L 44 B6L H7 H7 H 0 1 N N N 29.994 -7.768 -1.765 -0.245 3.942 -1.381 H7 B6L 45 B6L H8 H8 H 0 1 N N N 31.625 -9.628 -1.893 2.028 3.018 -1.238 H8 B6L 46 B6L H9 H9 H 0 1 N N N 32.369 -8.654 -5.992 0.579 -0.144 1.266 H9 B6L 47 B6L H10 H10 H 0 1 N N N 30.694 -6.825 -5.880 -1.692 0.787 1.119 H10 B6L 48 B6L H11 H11 H 0 1 N N N 36.204 -11.375 -3.304 5.075 -0.273 2.386 H11 B6L 49 B6L H12 H12 H 0 1 N N N 33.299 -13.233 -5.818 5.419 -0.078 -1.861 H12 B6L 50 B6L H13 H13 H 0 1 N N N 31.748 -11.371 -5.416 3.146 0.849 -2.015 H13 B6L 51 B6L H14 H14 H 0 1 N N N 33.422 1.258 -2.197 -10.603 -0.350 -0.890 H14 B6L 52 B6L H15 H15 H 0 1 N N N 32.637 0.758 -3.734 -10.561 -0.332 0.890 H15 B6L 53 B6L H16 H16 H 0 1 N N N 34.453 -0.831 -3.094 -11.503 -2.625 0.935 H16 B6L 54 B6L H17 H17 H 0 1 N N N 33.630 -1.135 -1.526 -12.578 -1.511 0.059 H17 B6L 55 B6L H18 H18 H 0 1 N N N 32.846 -1.634 -3.063 -11.545 -2.644 -0.844 H18 B6L 56 B6L H19 H19 H 0 1 N N N 28.760 -6.122 -2.779 -2.532 3.906 -0.306 H19 B6L 57 B6L H20 H20 H 0 1 N N N 34.341 -14.798 -5.576 7.102 -0.210 2.269 H20 B6L 58 # # 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 B6L FBD CAZ SING N N 1 B6L OBA CAX SING N N 2 B6L FBB CAZ SING N N 3 B6L OBL CAI DOUB N N 4 B6L CAZ CAX SING N N 5 B6L CAZ FBC SING N N 6 B6L CAU CAV DOUB Y N 7 B6L CAU CAT SING Y N 8 B6L CAO CAP DOUB Y N 9 B6L CAO CAN SING Y N 10 B6L CAP CAK SING Y N 11 B6L CAV CAQ SING Y N 12 B6L CAX CAT SING N N 13 B6L CAX CAY SING N N 14 B6L CAI CAH SING N N 15 B6L CAI NAJ SING N N 16 B6L CAT CAS DOUB Y N 17 B6L CAA CAB DOUB Y N 18 B6L CAA CAF SING Y N 19 B6L CAH CAF SING N N 20 B6L CAQ CAN SING N N 21 B6L CAQ CAR DOUB Y N 22 B6L FBF CAY SING N N 23 B6L CAN CAM DOUB Y N 24 B6L CAK NAJ SING N N 25 B6L CAK CAL DOUB Y N 26 B6L CAS CAR SING Y N 27 B6L CAB CAC SING Y N 28 B6L CAY FBG SING N N 29 B6L CAY FBE SING N N 30 B6L CAF CAE DOUB Y N 31 B6L CAR FAW SING N N 32 B6L CAM CAL SING Y N 33 B6L CBJ CBK SING N N 34 B6L CBJ SAG SING N N 35 B6L CAC SAG SING N N 36 B6L CAC CAD DOUB Y N 37 B6L CAE CAD SING Y N 38 B6L OBI SAG DOUB N N 39 B6L SAG OBH DOUB N N 40 B6L CAA H1 SING N N 41 B6L CAB H2 SING N N 42 B6L CAD H3 SING N N 43 B6L CAE H4 SING N N 44 B6L CAH H5 SING N N 45 B6L CAH H6 SING N N 46 B6L CAL H7 SING N N 47 B6L CAM H8 SING N N 48 B6L CAO H9 SING N N 49 B6L CAP H10 SING N N 50 B6L CAS H11 SING N N 51 B6L CAU H12 SING N N 52 B6L CAV H13 SING N N 53 B6L CBJ H14 SING N N 54 B6L CBJ H15 SING N N 55 B6L CBK H16 SING N N 56 B6L CBK H17 SING N N 57 B6L CBK H18 SING N N 58 B6L NAJ H19 SING N N 59 B6L OBA H20 SING N N 60 # # 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 B6L SMILES ACDLabs 12.01 "c1cc(S(CC)(=O)=O)ccc1CC(Nc2ccc(cc2)c3c(F)cc(cc3)C(C(F)(F)F)(C(F)(F)F)O)=O" B6L InChI InChI 1.03 "InChI=1S/C25H20F7NO4S/c1-2-38(36,37)19-10-3-15(4-11-19)13-22(34)33-18-8-5-16(6-9-18)20-12-7-17(14-21(20)26)23(35,24(27,28)29)25(30,31)32/h3-12,14,35H,2,13H2,1H3,(H,33,34)" B6L InChIKey InChI 1.03 AUIAOCHKUNGZHV-UHFFFAOYSA-N B6L SMILES_CANONICAL CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)c3ccc(cc3F)C(O)(C(F)(F)F)C(F)(F)F)cc1" B6L SMILES CACTVS 3.385 "CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)c3ccc(cc3F)C(O)(C(F)(F)F)C(F)(F)F)cc1" B6L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(cc2)c3ccc(cc3F)C(C(F)(F)F)(C(F)(F)F)O" B6L SMILES "OpenEye OEToolkits" 2.0.6 "CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(cc2)c3ccc(cc3F)C(C(F)(F)F)(C(F)(F)F)O" # # 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 B6L "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(ethylsulfonyl)phenyl]-N-[2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)[1,1'-biphenyl]-4-yl]acetamide" B6L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-ethylsulfonylphenyl)-~{N}-[4-[2-fluoranyl-4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]phenyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B6L "Create component" 2019-01-17 PDBJ B6L "Initial release" 2019-05-01 RCSB ##