data_K5W # _chem_comp.id K5W _chem_comp.name "2,3-bis(fluoranyl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 F2 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 2019-04-29 _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 193.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K5W _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 6RJJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 K5W O1 O1 O 0 1 N N N -28.776 1.290 16.974 2.531 1.238 -0.070 O1 K5W 1 K5W C1 C1 C 0 1 Y N N -26.098 2.417 14.834 -0.276 1.783 -0.012 C1 K5W 2 K5W C2 C2 C 0 1 Y N N -25.782 3.480 13.999 -1.614 2.126 0.028 C2 K5W 3 K5W C3 C3 C 0 1 Y N N -26.215 4.768 14.277 -2.582 1.139 0.044 C3 K5W 4 K5W C4 C4 C 0 1 Y N N -26.974 4.967 15.414 -2.211 -0.194 0.019 C4 K5W 5 K5W C5 C5 C 0 1 Y N N -27.303 3.924 16.223 -0.869 -0.538 -0.021 C5 K5W 6 K5W N N1 N 0 1 N N N -26.737 -0.029 16.403 2.159 -0.765 1.322 N K5W 7 K5W C C6 C 0 1 Y N N -26.868 2.632 15.988 0.098 0.452 -0.036 C K5W 8 K5W O O2 O 0 1 N N N -26.727 1.562 18.308 1.938 -0.947 -1.129 O K5W 9 K5W F F1 F 0 1 N N N -27.369 6.213 15.749 -3.156 -1.159 0.035 F K5W 10 K5W F1 F2 F 0 1 N N N -28.072 4.193 17.311 -0.504 -1.839 -0.045 F1 K5W 11 K5W S S1 S 0 1 N N N -27.336 1.291 17.047 1.804 0.018 -0.094 S K5W 12 K5W H1 H1 H 0 1 N N N -25.751 1.423 14.595 0.479 2.556 -0.028 H1 K5W 13 K5W H2 H2 H 0 1 N N N -25.187 3.301 13.116 -1.904 3.166 0.047 H2 K5W 14 K5W H3 H3 H 0 1 N N N -25.966 5.591 13.624 -3.627 1.408 0.075 H3 K5W 15 K5W H4 H4 H 0 1 N N N -26.978 -0.816 16.971 1.467 -0.900 1.988 H4 K5W 16 K5W H5 H5 H 0 1 N N N -27.114 -0.152 15.485 3.059 -1.088 1.485 H5 K5W 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 K5W C2 C3 DOUB Y N 1 K5W C2 C1 SING Y N 2 K5W C3 C4 SING Y N 3 K5W C1 C DOUB Y N 4 K5W C4 F SING N N 5 K5W C4 C5 DOUB Y N 6 K5W C C5 SING Y N 7 K5W C S SING N N 8 K5W C5 F1 SING N N 9 K5W N S SING N N 10 K5W O1 S DOUB N N 11 K5W S O DOUB N N 12 K5W C1 H1 SING N N 13 K5W C2 H2 SING N N 14 K5W C3 H3 SING N N 15 K5W N H4 SING N N 16 K5W N H5 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 K5W InChI InChI 1.03 "InChI=1S/C6H5F2NO2S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3H,(H2,9,10,11)" K5W InChIKey InChI 1.03 DWBWMAAYLWUXQK-UHFFFAOYSA-N K5W SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1cccc(F)c1F" K5W SMILES CACTVS 3.385 "N[S](=O)(=O)c1cccc(F)c1F" K5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)S(=O)(=O)N)F)F" K5W SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)S(=O)(=O)N)F)F" # _pdbx_chem_comp_identifier.comp_id K5W _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-bis(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 K5W "Create component" 2019-04-29 PDBE K5W "Initial release" 2020-04-15 RCSB ##