data_KBB # _chem_comp.id KBB _chem_comp.name "2,5-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 2019-05-09 _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 KBB _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 6RNP _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 KBB C4 C1 C 0 1 Y N N -24.512 3.805 15.044 1.645 1.750 0.040 C4 KBB 1 KBB C5 C2 C 0 1 Y N N -25.078 2.767 15.744 0.325 1.337 -0.006 C5 KBB 2 KBB C3 C3 C 0 1 Y N N -25.328 4.798 14.536 2.662 0.814 0.049 C3 KBB 3 KBB N N1 N 0 1 N N N -26.657 -0.031 16.202 -2.367 -0.073 1.325 N KBB 4 KBB C C4 C 0 1 Y N N -26.444 2.667 15.954 0.023 -0.014 -0.039 C KBB 5 KBB O O1 O 0 1 N N N -28.569 1.420 16.699 -1.635 -1.960 -0.087 O KBB 6 KBB C1 C5 C 0 1 Y N N -27.271 3.668 15.454 1.039 -0.950 -0.025 C1 KBB 7 KBB C2 C6 C 0 1 Y N N -26.673 4.705 14.760 2.360 -0.537 0.010 C2 KBB 8 KBB F F1 F 0 1 N N N -27.463 5.701 14.292 3.354 -1.452 0.019 F KBB 9 KBB F1 F2 F 0 1 N N N -24.274 1.805 16.246 -0.669 2.252 -0.019 F1 KBB 10 KBB O1 O2 O 0 1 N N N -26.608 1.443 18.204 -2.281 0.221 -1.124 O1 KBB 11 KBB S S1 S 0 1 N N N -27.154 1.313 16.879 -1.658 -0.539 -0.097 S KBB 12 KBB H1 H1 H 0 1 N N N -23.443 3.844 14.893 1.881 2.803 0.065 H1 KBB 13 KBB H2 H2 H 0 1 N N N -24.914 5.625 13.977 3.693 1.136 0.084 H2 KBB 14 KBB H3 H3 H 0 1 N N N -27.036 -0.814 16.696 -1.848 0.400 1.994 H3 KBB 15 KBB H4 H4 H 0 1 N N N -26.962 -0.057 15.250 -3.303 -0.271 1.488 H4 KBB 16 KBB H5 H5 H 0 1 N N N -28.340 3.637 15.602 0.803 -2.003 -0.051 H5 KBB 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 KBB F C2 SING N N 1 KBB C3 C2 DOUB Y N 2 KBB C3 C4 SING Y N 3 KBB C2 C1 SING Y N 4 KBB C4 C5 DOUB Y N 5 KBB C1 C DOUB Y N 6 KBB C5 C SING Y N 7 KBB C5 F1 SING N N 8 KBB C S SING N N 9 KBB N S SING N N 10 KBB O S DOUB N N 11 KBB S O1 DOUB N N 12 KBB C4 H1 SING N N 13 KBB C3 H2 SING N N 14 KBB N H3 SING N N 15 KBB N H4 SING N N 16 KBB C1 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 KBB InChI InChI 1.03 "InChI=1S/C6H5F2NO2S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H2,9,10,11)" KBB InChIKey InChI 1.03 OLMFEUWXDKZGOO-UHFFFAOYSA-N KBB SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1cc(F)ccc1F" KBB SMILES CACTVS 3.385 "N[S](=O)(=O)c1cc(F)ccc1F" KBB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1F)S(=O)(=O)N)F" KBB SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1F)S(=O)(=O)N)F" # _pdbx_chem_comp_identifier.comp_id KBB _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 "2,5-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 KBB "Create component" 2019-05-09 PDBE KBB "Initial release" 2020-04-15 RCSB ##