data_L7T # _chem_comp.id L7T _chem_comp.name "2,3,4,5,6-pentafluorobenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H2 F5 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 2019-07-26 _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 247.143 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L7T _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 L7T C4 C1 C 0 1 Y N N 15.550 4.762 15.224 -1.588 -1.200 -0.002 C4 L7T 1 L7T C5 C2 C 0 1 Y N N 15.165 3.748 16.067 -0.202 -1.199 0.031 C5 L7T 2 L7T N N1 N 0 1 N N N 15.517 -0.227 16.470 2.780 0.001 -1.477 N L7T 3 L7T C C3 C 0 1 Y N N 15.571 2.437 15.834 0.489 -0.000 0.048 C L7T 4 L7T O O1 O 0 1 N N N 15.662 1.513 18.231 2.638 -1.250 0.646 O L7T 5 L7T C1 C4 C 0 1 Y N N 16.353 2.173 14.716 -0.202 1.199 0.032 C1 L7T 6 L7T C2 C5 C 0 1 Y N N 16.751 3.195 13.887 -1.588 1.200 -0.001 C2 L7T 7 L7T C3 C6 C 0 1 Y N N 16.354 4.489 14.146 -2.281 0.000 -0.024 C3 L7T 8 L7T F F1 F 0 1 N N N 16.730 0.921 14.391 0.474 2.369 0.049 F L7T 9 L7T F1 F2 F 0 1 N N N 17.535 2.918 12.826 -2.262 2.370 -0.022 F1 L7T 10 L7T F2 F3 F 0 1 N N N 16.754 5.501 13.355 -3.631 0.000 -0.057 F2 L7T 11 L7T F3 F4 F 0 1 N N N 15.090 6.009 15.449 -2.262 -2.370 -0.019 F3 L7T 12 L7T F4 F5 F 0 1 N N N 14.362 4.061 17.096 0.474 -2.369 0.047 F4 L7T 13 L7T O1 O2 O 0 1 N N N 13.603 1.256 16.898 2.639 1.250 0.646 O1 L7T 14 L7T S S1 S 0 1 N N N 15.046 1.183 16.989 2.251 -0.000 0.092 S L7T 15 L7T H1 H1 H 0 1 N N N 15.225 -0.934 17.114 2.139 0.001 -2.205 H1 L7T 16 L7T H2 H2 H 0 1 N N N 15.111 -0.405 15.574 3.731 0.001 -1.669 H2 L7T 17 # # 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 L7T F1 C2 SING N N 1 L7T F2 C3 SING N N 2 L7T C2 C3 DOUB Y N 3 L7T C2 C1 SING Y N 4 L7T C3 C4 SING Y N 5 L7T F C1 SING N N 6 L7T C1 C DOUB Y N 7 L7T C4 F3 SING N N 8 L7T C4 C5 DOUB Y N 9 L7T C C5 SING Y N 10 L7T C S SING N N 11 L7T C5 F4 SING N N 12 L7T N S SING N N 13 L7T O1 S DOUB N N 14 L7T S O DOUB N N 15 L7T N H1 SING N N 16 L7T N H2 SING N N 17 # # 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 L7T InChI InChI 1.03 "InChI=1S/C6H2F5NO2S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H2,12,13,14)" L7T InChIKey InChI 1.03 ZWVYQZBCSXCUOO-UHFFFAOYSA-N L7T SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(F)c(F)c1F" L7T SMILES CACTVS 3.385 "N[S](=O)(=O)c1c(F)c(F)c(F)c(F)c1F" L7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1(c(c(c(c(c1F)F)S(=O)(=O)N)F)F)F" L7T SMILES "OpenEye OEToolkits" 2.0.7 "c1(c(c(c(c(c1F)F)S(=O)(=O)N)F)F)F" # _pdbx_chem_comp_identifier.comp_id L7T _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 "2,3,4,5,6-pentakis(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 L7T "Create component" 2019-07-26 EBI L7T "Initial release" 2020-04-15 RCSB ##