data_Q0S # _chem_comp.id Q0S _chem_comp.name "5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 Br F5 N O5 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-03 _chem_comp.pdbx_modified_date 2019-11-29 _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 532.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q0S _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 6U5M _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 Q0S C10 C1 C 0 1 Y N N 137.285 6.157 18.427 2.335 -1.282 -0.850 C10 Q0S 1 Q0S C13 C2 C 0 1 N N N 140.242 3.246 12.166 0.064 3.760 0.466 C13 Q0S 2 Q0S C01 C3 C 0 1 Y N N 140.569 3.663 17.402 -1.700 -1.056 -0.808 C01 Q0S 3 Q0S C02 C4 C 0 1 Y N N 141.618 3.851 16.498 -2.495 -0.258 -0.010 C02 Q0S 4 Q0S C03 C5 C 0 1 Y N N 141.328 4.167 15.169 -2.329 1.115 -0.018 C03 Q0S 5 Q0S C04 C6 C 0 1 Y N N 140.014 4.298 14.741 -1.367 1.693 -0.826 C04 Q0S 6 Q0S C05 C7 C 0 1 Y N N 138.973 4.112 15.645 -0.568 0.901 -1.626 C05 Q0S 7 Q0S C06 C8 C 0 1 Y N N 139.250 3.803 16.973 -0.728 -0.479 -1.617 C06 Q0S 8 Q0S C07 C9 C 0 1 Y N N 136.279 8.538 17.354 3.300 -1.679 1.714 C07 Q0S 9 Q0S C08 C10 C 0 1 Y N N 137.429 8.550 18.142 3.390 -0.430 1.125 C08 Q0S 10 Q0S C09 C11 C 0 1 Y N N 137.928 7.369 18.673 2.902 -0.231 -0.155 C09 Q0S 11 Q0S C11 C12 C 0 1 Y N N 136.136 6.146 17.647 2.249 -2.535 -0.262 C11 Q0S 12 Q0S C12 C13 C 0 1 Y N N 135.626 7.333 17.106 2.734 -2.732 1.023 C12 Q0S 13 Q0S F01 F1 F 0 1 N N N 143.890 4.712 15.749 -4.216 -1.955 -0.171 F01 Q0S 14 Q0S F02 F2 F 0 1 N N N 143.205 5.061 18.033 -2.697 -2.129 1.516 F02 Q0S 15 Q0S F03 F3 F 0 1 N N N 142.880 2.626 18.291 -3.296 -0.065 2.268 F03 Q0S 16 Q0S F04 F4 F 0 1 N N N 144.996 3.495 17.536 -4.878 -1.679 1.990 F04 Q0S 17 Q0S F05 F5 F 0 1 N N N 143.554 2.322 15.981 -4.815 0.109 0.581 F05 Q0S 18 Q0S N01 N1 N 0 1 N N N 138.170 3.612 17.831 0.078 -1.283 -2.425 N01 Q0S 19 Q0S O01 O1 O 0 1 N N N 136.901 4.048 19.900 1.895 0.352 -2.767 O01 Q0S 20 Q0S O02 O2 O 0 1 N N N 139.158 4.892 19.762 2.256 -2.067 -3.282 O02 Q0S 21 Q0S O03 O3 O 0 1 N N N 135.497 4.947 17.407 1.691 -3.570 -0.944 O03 Q0S 22 Q0S O04 O4 O 0 1 N N N 138.295 4.829 12.836 -2.434 3.948 -0.453 O04 Q0S 23 Q0S O05 O5 O 0 1 N N N 140.522 5.792 12.640 -0.614 3.726 -2.114 O05 Q0S 24 Q0S S01 S1 S 0 1 N N N 137.923 4.632 19.113 1.713 -1.027 -2.479 S01 Q0S 25 Q0S S02 S2 S 0 1 N N N 139.695 4.702 13.020 -1.161 3.443 -0.833 S02 Q0S 26 Q0S S03 S3 S 0 1 N N N 143.371 3.680 17.026 -3.756 -1.010 1.048 S03 Q0S 27 Q0S BR1 BR1 BR 0 0 N N N 138.346 10.156 18.509 4.178 1.006 2.069 BR1 Q0S 28 Q0S H1 H1 H 0 1 N N N 139.609 2.393 12.452 -0.318 3.400 1.421 H1 Q0S 29 Q0S H2 H2 H 0 1 N N N 140.170 3.409 11.081 0.991 3.240 0.226 H2 Q0S 30 Q0S H3 H3 H 0 1 N N N 141.287 3.034 12.436 0.255 4.832 0.532 H3 Q0S 31 Q0S H4 H4 H 0 1 N N N 140.780 3.410 18.431 -1.830 -2.128 -0.801 H4 Q0S 32 Q0S H5 H5 H 0 1 N N N 142.135 4.311 14.466 -2.953 1.737 0.607 H5 Q0S 33 Q0S H6 H6 H 0 1 N N N 137.949 4.208 15.316 0.184 1.354 -2.257 H6 Q0S 34 Q0S H7 H7 H 0 1 N N N 135.896 9.458 16.938 3.682 -1.832 2.713 H7 Q0S 35 Q0S H8 H8 H 0 1 N N N 138.820 7.389 19.281 2.966 0.746 -0.610 H8 Q0S 36 Q0S H9 H9 H 0 1 N N N 134.732 7.314 16.500 2.665 -3.706 1.483 H9 Q0S 37 Q0S H10 H10 H 0 1 N N N 137.345 3.656 17.267 -0.320 -1.991 -2.956 H10 Q0S 38 Q0S H11 H11 H 0 1 N N N 135.729 4.323 18.084 2.331 -4.124 -1.411 H11 Q0S 39 # # 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 Q0S C13 S02 SING N N 1 Q0S O05 S02 DOUB N N 2 Q0S O04 S02 DOUB N N 3 Q0S S02 C04 SING N N 4 Q0S C04 C03 DOUB Y N 5 Q0S C04 C05 SING Y N 6 Q0S C03 C02 SING Y N 7 Q0S C05 C06 DOUB Y N 8 Q0S F01 S03 SING N N 9 Q0S F05 S03 SING N N 10 Q0S C02 S03 SING N N 11 Q0S C02 C01 DOUB Y N 12 Q0S C06 C01 SING Y N 13 Q0S C06 N01 SING N N 14 Q0S S03 F04 SING N N 15 Q0S S03 F02 SING N N 16 Q0S S03 F03 SING N N 17 Q0S C12 C07 DOUB Y N 18 Q0S C12 C11 SING Y N 19 Q0S C07 C08 SING Y N 20 Q0S O03 C11 SING N N 21 Q0S C11 C10 DOUB Y N 22 Q0S N01 S01 SING N N 23 Q0S C08 BR1 SING N N 24 Q0S C08 C09 DOUB Y N 25 Q0S C10 C09 SING Y N 26 Q0S C10 S01 SING N N 27 Q0S S01 O02 DOUB N N 28 Q0S S01 O01 DOUB N N 29 Q0S C13 H1 SING N N 30 Q0S C13 H2 SING N N 31 Q0S C13 H3 SING N N 32 Q0S C01 H4 SING N N 33 Q0S C03 H5 SING N N 34 Q0S C05 H6 SING N N 35 Q0S C07 H7 SING N N 36 Q0S C09 H8 SING N N 37 Q0S C12 H9 SING N N 38 Q0S N01 H10 SING N N 39 Q0S O03 H11 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 Q0S SMILES ACDLabs 12.01 "c1(cc(ccc1O)Br)S(Nc2cc(S(F)(F)(F)(F)F)cc(c2)S(C)(=O)=O)(=O)=O" Q0S InChI InChI 1.03 "InChI=1S/C13H11BrF5NO5S3/c1-26(22,23)10-5-9(6-11(7-10)28(15,16,17,18)19)20-27(24,25)13-4-8(14)2-3-12(13)21/h2-7,20-21H,1H3" Q0S InChIKey InChI 1.03 GXKWWSXTDOWSFB-UHFFFAOYSA-N Q0S SMILES_CANONICAL CACTVS 3.385 "C[S](=O)(=O)c1cc(N[S](=O)(=O)c2cc(Br)ccc2O)cc(c1)[S](F)(F)(F)(F)F" Q0S SMILES CACTVS 3.385 "C[S](=O)(=O)c1cc(N[S](=O)(=O)c2cc(Br)ccc2O)cc(c1)[S](F)(F)(F)(F)F" Q0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1cc(cc(c1)S(F)(F)(F)(F)F)NS(=O)(=O)c2cc(ccc2O)Br" Q0S SMILES "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1cc(cc(c1)S(F)(F)(F)(F)F)NS(=O)(=O)c2cc(ccc2O)Br" # # 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 Q0S "SYSTEMATIC NAME" ACDLabs 12.01 "5-bromo-2-hydroxy-N-[3-(methylsulfonyl)-5-(pentafluoro-lambda~6~-sulfanyl)phenyl]benzene-1-sulfonamide" Q0S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-bromanyl-~{N}-[3-methylsulfonyl-5-[pentakis(fluoranyl)-$l^{6}-sulfanyl]phenyl]-2-oxidanyl-benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q0S "Create component" 2019-09-03 RCSB Q0S "Initial release" 2019-12-04 RCSB ##