data_KJ5 # _chem_comp.id KJ5 _chem_comp.name "4-ethyl-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 F4 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-22 _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 257.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJ5 _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 6RSZ _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 KJ5 C4 C1 C 0 1 Y N N -2.922 3.974 85.899 -0.002 -1.198 0.121 C4 KJ5 1 KJ5 C5 C2 C 0 1 Y N N -2.494 2.685 85.609 0.689 -0.000 0.085 C5 KJ5 2 KJ5 C6 C3 C 0 1 Y N N -1.738 2.494 84.462 -0.001 1.199 0.117 C6 KJ5 3 KJ5 C7 C4 C 0 1 Y N N -1.400 3.564 83.669 -1.385 1.200 0.186 C7 KJ5 4 KJ5 N N1 N 0 1 N N N -2.416 -0.011 86.117 2.861 -0.005 -1.606 N KJ5 5 KJ5 C C5 C 0 1 N N N -0.152 6.716 83.647 -4.164 0.002 -1.118 C KJ5 6 KJ5 O O1 O 0 1 N N N -2.333 1.646 87.957 2.878 1.248 0.520 O KJ5 7 KJ5 C1 C6 C 0 1 N N N -1.380 6.031 83.092 -3.582 0.003 0.297 C1 KJ5 8 KJ5 C2 C7 C 0 1 Y N N -1.803 4.858 83.949 -2.077 0.002 0.222 C2 KJ5 9 KJ5 C3 C8 C 0 1 Y N N -2.582 5.022 85.080 -1.388 -1.197 0.184 C3 KJ5 10 KJ5 F F1 F 0 1 N N N -3.021 6.252 85.403 -2.063 -2.366 0.219 F KJ5 11 KJ5 F1 F2 F 0 1 N N N -3.683 4.224 86.979 0.671 -2.369 0.089 F1 KJ5 12 KJ5 F2 F3 F 0 1 N N N -1.370 1.263 84.063 0.675 2.368 0.081 F2 KJ5 13 KJ5 F3 F4 F 0 1 N N N -0.634 3.336 82.590 -2.059 2.371 0.223 F3 KJ5 14 KJ5 O1 O2 O 0 1 N N N -4.405 1.374 86.636 2.876 -1.251 0.524 O1 KJ5 15 KJ5 S S1 S 0 1 N N N -2.972 1.373 86.702 2.449 -0.002 -0.002 S KJ5 16 KJ5 H1 H1 H 0 1 N N N -2.679 -0.760 86.725 3.687 0.414 -1.896 H1 KJ5 17 KJ5 H2 H2 H 0 1 N N N -2.803 -0.168 85.208 2.277 -0.426 -2.256 H2 KJ5 18 KJ5 H3 H3 H 0 1 N N N 0.122 7.560 82.998 -5.252 0.002 -1.064 H3 KJ5 19 KJ5 H4 H4 H 0 1 N N N -0.366 7.087 84.660 -3.826 0.891 -1.651 H4 KJ5 20 KJ5 H5 H5 H 0 1 N N N 0.681 5.999 83.687 -3.827 -0.890 -1.648 H5 KJ5 21 KJ5 H6 H6 H 0 1 N N N -2.205 6.757 83.050 -3.919 0.894 0.827 H6 KJ5 22 KJ5 H7 H7 H 0 1 N N N -1.158 5.669 82.077 -3.921 -0.886 0.830 H7 KJ5 23 # # 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 KJ5 F3 C7 SING N N 1 KJ5 C1 C SING N N 2 KJ5 C1 C2 SING N N 3 KJ5 C7 C2 DOUB Y N 4 KJ5 C7 C6 SING Y N 5 KJ5 C2 C3 SING Y N 6 KJ5 F2 C6 SING N N 7 KJ5 C6 C5 DOUB Y N 8 KJ5 C3 F SING N N 9 KJ5 C3 C4 DOUB Y N 10 KJ5 C5 C4 SING Y N 11 KJ5 C5 S SING N N 12 KJ5 C4 F1 SING N N 13 KJ5 N S SING N N 14 KJ5 O1 S DOUB N N 15 KJ5 S O DOUB N N 16 KJ5 N H1 SING N N 17 KJ5 N H2 SING N N 18 KJ5 C H3 SING N N 19 KJ5 C H4 SING N N 20 KJ5 C H5 SING N N 21 KJ5 C1 H6 SING N N 22 KJ5 C1 H7 SING N N 23 # # 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 KJ5 InChI InChI 1.03 "InChI=1S/C8H7F4NO2S/c1-2-3-4(9)6(11)8(16(13,14)15)7(12)5(3)10/h2H2,1H3,(H2,13,14,15)" KJ5 InChIKey InChI 1.03 HHQRZAKPYDZJGB-UHFFFAOYSA-N KJ5 SMILES_CANONICAL CACTVS 3.385 "CCc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O" KJ5 SMILES CACTVS 3.385 "CCc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O" KJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F" KJ5 SMILES "OpenEye OEToolkits" 2.0.7 "CCc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F" # _pdbx_chem_comp_identifier.comp_id KJ5 _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 "4-ethyl-2,3,5,6-tetrakis(fluoranyl)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 KJ5 "Create component" 2019-05-22 EBI KJ5 "Initial release" 2020-04-15 RCSB ##