data_KGK # _chem_comp.id KGK _chem_comp.name "2,3,5,6-tetrakis(fluoranyl)-4-methyl-benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 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 2019-05-21 _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 243.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KGK _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 6RS5 _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 KGK C4 C1 C 0 1 Y N N 32.954 -0.975 12.782 0.445 0.000 0.047 C4 KGK 1 KGK C5 C2 C 0 1 Y N N 33.941 -1.934 12.967 -0.247 -1.199 0.031 C5 KGK 2 KGK C6 C3 C 0 1 Y N N 34.832 -2.237 11.961 -1.633 -1.199 -0.005 C6 KGK 3 KGK N N1 N 0 1 N N N 32.568 -0.267 15.411 2.736 -0.001 -1.477 N KGK 4 KGK C C4 C 0 1 N N N 35.812 -1.958 9.646 -3.831 -0.000 -0.061 C KGK 5 KGK O O1 O 0 1 N N N 31.102 0.601 13.654 2.593 1.250 0.645 O KGK 6 KGK C1 C5 C 0 1 Y N N 34.810 -1.622 10.730 -2.325 -0.000 -0.023 C1 KGK 7 KGK C2 C6 C 0 1 Y N N 33.829 -0.667 10.547 -1.633 1.199 -0.006 C2 KGK 8 KGK C3 C7 C 0 1 Y N N 32.929 -0.342 11.540 -0.247 1.199 0.034 C3 KGK 9 KGK F F1 F 0 1 N N N 33.744 -0.049 9.355 -2.308 2.368 -0.024 F KGK 10 KGK F1 F2 F 0 1 N N N 32.020 0.612 11.285 0.428 2.368 0.051 F1 KGK 11 KGK F2 F3 F 0 1 N N N 34.054 -2.593 14.130 0.428 -2.368 0.048 F2 KGK 12 KGK F3 F4 F 0 1 N N N 35.770 -3.169 12.199 -2.308 -2.369 -0.021 F3 KGK 13 KGK O1 O2 O 0 1 N N N 31.015 -1.801 14.280 2.593 -1.249 0.647 O1 KGK 14 KGK S S1 S 0 1 N N N 31.761 -0.598 14.061 2.206 0.000 0.091 S KGK 15 KGK H1 H1 H 0 1 N N N 31.921 -0.052 16.143 2.096 -0.002 -2.206 H1 KGK 16 KGK H2 H2 H 0 1 N N N 33.117 -1.060 15.674 3.687 -0.001 -1.668 H2 KGK 17 KGK H3 H3 H 0 1 N N N 36.693 -1.306 9.745 -4.220 0.001 0.957 H3 KGK 18 KGK H4 H4 H 0 1 N N N 36.121 -3.009 9.745 -4.181 0.889 -0.585 H4 KGK 19 KGK H5 H5 H 0 1 N N N 35.351 -1.803 8.660 -4.181 -0.891 -0.584 H5 KGK 20 # # 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 KGK F C2 SING N N 1 KGK C C1 SING N N 2 KGK C2 C1 DOUB Y N 3 KGK C2 C3 SING Y N 4 KGK C1 C6 SING Y N 5 KGK F1 C3 SING N N 6 KGK C3 C4 DOUB Y N 7 KGK C6 F3 SING N N 8 KGK C6 C5 DOUB Y N 9 KGK C4 C5 SING Y N 10 KGK C4 S SING N N 11 KGK C5 F2 SING N N 12 KGK O S DOUB N N 13 KGK S O1 DOUB N N 14 KGK S N SING N N 15 KGK N H1 SING N N 16 KGK N H2 SING N N 17 KGK C H3 SING N N 18 KGK C H4 SING N N 19 KGK C H5 SING N N 20 # # 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 KGK InChI InChI 1.03 "InChI=1S/C7H5F4NO2S/c1-2-3(8)5(10)7(15(12,13)14)6(11)4(2)9/h1H3,(H2,12,13,14)" KGK InChIKey InChI 1.03 GJOFZGSCSWJRHH-UHFFFAOYSA-N KGK SMILES_CANONICAL CACTVS 3.385 "Cc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O" KGK SMILES CACTVS 3.385 "Cc1c(F)c(F)c(c(F)c1F)[S](N)(=O)=O" KGK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F" KGK SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(c(c1F)F)S(=O)(=O)N)F)F" # _pdbx_chem_comp_identifier.comp_id KGK _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-methyl-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 KGK "Create component" 2019-05-21 EBI KGK "Initial release" 2020-04-15 RCSB ##