data_SXG # _chem_comp.id SXG _chem_comp.name "2,3,4,5,6-pentafluoro-N-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H3 F9 N2 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-26 _chem_comp.pdbx_modified_date 2020-04-10 _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 474.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SXG _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 6SD7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 SXG N N1 N 0 1 N N N 32.429 -0.307 15.482 -3.951 2.316 0.859 N SXG 1 SXG C C1 C 0 1 Y N N 33.025 -0.926 12.887 -2.898 0.058 -0.310 C SXG 2 SXG O O1 O 0 1 N N N 31.066 0.559 13.644 -5.201 0.190 0.793 O SXG 3 SXG C1 C2 C 0 1 Y N N 33.711 -2.134 12.884 -2.524 -0.924 0.592 C1 SXG 4 SXG C10 C3 C 0 1 Y N N 34.395 -0.246 11.028 -0.964 -0.423 -1.646 C10 SXG 5 SXG C11 C4 C 0 1 Y N N 33.408 0.025 11.942 -2.121 0.307 -1.429 C11 SXG 6 SXG C2 C5 C 0 1 Y N N 34.691 -2.395 11.960 -1.368 -1.656 0.379 C2 SXG 7 SXG C3 C6 C 0 1 Y N N 35.055 -1.462 11.006 -0.584 -1.406 -0.740 C3 SXG 8 SXG C4 C7 C 0 1 Y N N 35.556 -3.448 8.111 2.375 -0.464 0.284 C4 SXG 9 SXG C5 C8 C 0 1 Y N N 34.366 -4.025 8.520 1.882 0.372 1.271 C5 SXG 10 SXG C6 C9 C 0 1 Y N N 34.028 -5.308 8.164 2.334 1.679 1.363 C6 SXG 11 SXG C7 C10 C 0 1 Y N N 34.881 -6.046 7.378 3.282 2.148 0.467 C7 SXG 12 SXG C8 C11 C 0 1 Y N N 36.077 -5.506 6.970 3.775 1.311 -0.521 C8 SXG 13 SXG C9 C12 C 0 1 Y N N 36.408 -4.224 7.335 3.326 0.002 -0.608 C9 SXG 14 SXG F F1 F 0 1 N N N 33.472 -3.064 13.822 -3.287 -1.166 1.680 F SXG 15 SXG F1 F2 F 0 1 N N N 35.329 -3.577 11.995 -1.003 -2.614 1.260 F1 SXG 16 SXG F2 F3 F 0 1 N N N 33.503 -3.331 9.277 0.958 -0.086 2.144 F2 SXG 17 SXG F3 F4 F 0 1 N N N 32.874 -5.846 8.588 1.852 2.495 2.325 F3 SXG 18 SXG F4 F5 F 0 1 N N N 34.543 -7.292 7.004 3.723 3.422 0.555 F4 SXG 19 SXG F5 F6 F 0 1 N N N 36.930 -6.239 6.233 4.703 1.765 -1.391 F5 SXG 20 SXG F6 F7 F 0 1 N N N 37.588 -3.744 6.906 3.807 -0.815 -1.570 F6 SXG 21 SXG F7 F8 F 0 1 N N N 34.765 0.717 10.167 -0.207 -0.181 -2.739 F7 SXG 22 SXG F8 F9 F 0 1 N N N 32.884 1.261 11.924 -2.492 1.261 -2.310 F8 SXG 23 SXG N1 N2 N 0 1 N N N 36.115 -1.739 10.121 0.585 -2.145 -0.957 N1 SXG 24 SXG O1 O2 O 0 1 N N N 30.990 -1.847 14.227 -4.778 1.475 -1.308 O1 SXG 25 SXG O2 O3 O 0 1 N N N 37.150 -1.410 7.927 2.868 -2.883 -0.381 O2 SXG 26 SXG O3 O4 O 0 1 N N N 34.726 -1.001 8.163 1.193 -2.428 1.418 O3 SXG 27 SXG S S1 S 0 1 N N N 31.744 -0.627 14.075 -4.370 0.988 -0.037 S SXG 28 SXG S1 S2 S 0 1 N N N 35.893 -1.757 8.528 1.799 -2.125 0.168 S1 SXG 29 SXG H1 H1 H 0 1 N N N 31.721 -0.135 16.167 -4.450 3.142 0.764 H1 SXG 30 SXG H2 H2 H 0 1 N N N 32.985 -1.088 15.767 -3.209 2.267 1.482 H2 SXG 31 SXG H3 H3 H 0 1 N N N 36.461 -2.644 10.368 0.684 -2.670 -1.768 H3 SXG 32 # # 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 SXG F5 C8 SING N N 1 SXG F6 C9 SING N N 2 SXG C8 C9 DOUB Y N 3 SXG C8 C7 SING Y N 4 SXG F4 C7 SING N N 5 SXG C9 C4 SING Y N 6 SXG C7 C6 DOUB Y N 7 SXG O2 S1 DOUB N N 8 SXG C4 C5 DOUB Y N 9 SXG C4 S1 SING N N 10 SXG O3 S1 DOUB N N 11 SXG C6 C5 SING Y N 12 SXG C6 F3 SING N N 13 SXG C5 F2 SING N N 14 SXG S1 N1 SING N N 15 SXG N1 C3 SING N N 16 SXG F7 C10 SING N N 17 SXG C3 C10 DOUB Y N 18 SXG C3 C2 SING Y N 19 SXG C10 C11 SING Y N 20 SXG F8 C11 SING N N 21 SXG C11 C DOUB Y N 22 SXG C2 F1 SING N N 23 SXG C2 C1 DOUB Y N 24 SXG C1 C SING Y N 25 SXG C1 F SING N N 26 SXG C S SING N N 27 SXG O S DOUB N N 28 SXG S O1 DOUB N N 29 SXG S N SING N N 30 SXG N H1 SING N N 31 SXG N H2 SING N N 32 SXG N1 H3 SING N N 33 # # 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 SXG InChI InChI 1.03 "InChI=1S/C12H3F9N2O4S2/c13-1-2(14)6(18)12(7(19)3(1)15)29(26,27)23-10-4(16)8(20)11(28(22,24)25)9(21)5(10)17/h23H,(H2,22,24,25)" SXG InChIKey InChI 1.03 DRVVUIBMQSZWEI-UHFFFAOYSA-N SXG SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F" SXG SMILES CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F" SXG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1(c(c(c(c(c1F)F)S(=O)(=O)N)F)F)NS(=O)(=O)c2c(c(c(c(c2F)F)F)F)F" SXG SMILES "OpenEye OEToolkits" 2.0.7 "c1(c(c(c(c(c1F)F)S(=O)(=O)N)F)F)NS(=O)(=O)c2c(c(c(c(c2F)F)F)F)F" # _pdbx_chem_comp_identifier.comp_id SXG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2,3,5,6-tetrakis(fluoranyl)-4-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]sulfonylamino]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 SXG "Create component" 2019-07-26 EBI SXG "Initial release" 2020-04-15 RCSB ##