data_KBZ # _chem_comp.id KBZ _chem_comp.name 4-cyanobenzenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-10 _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 182.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KBZ _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 6ROB _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 KBZ C4 C1 C 0 1 Y N N -5.364 2.326 15.961 -0.373 0.000 0.057 C4 KBZ 1 KBZ C5 C2 C 0 1 Y N N -6.202 3.379 15.621 0.316 1.200 0.045 C5 KBZ 2 KBZ C6 C3 C 0 1 Y N N -5.685 4.487 14.976 1.695 1.206 0.013 C6 KBZ 3 KBZ N1 N1 N 0 1 N N N -5.469 -0.379 16.216 -2.661 0.007 -1.472 N1 KBZ 4 KBZ N N2 N 0 1 N N N -3.326 6.643 13.546 4.963 -0.003 -0.067 N KBZ 5 KBZ C C4 C 0 1 N N N -3.784 5.724 14.040 3.827 -0.002 -0.040 C KBZ 6 KBZ O O1 O 0 1 N N N -7.436 1.032 16.749 -2.524 -1.250 0.647 O KBZ 7 KBZ C1 C5 C 0 1 Y N N -4.328 4.552 14.677 2.396 -0.001 -0.007 C1 KBZ 8 KBZ C2 C6 C 0 1 Y N N -3.495 3.493 15.019 1.694 -1.208 0.005 C2 KBZ 9 KBZ C3 C7 C 0 1 Y N N -4.009 2.379 15.659 0.315 -1.200 0.043 C3 KBZ 10 KBZ O1 O2 O 0 1 N N N -5.458 1.105 18.215 -2.522 1.249 0.655 O1 KBZ 11 KBZ S S1 S 0 1 N N N -6.006 0.954 16.881 -2.134 0.001 0.098 S KBZ 12 KBZ H1 H1 H 0 1 N N N -7.254 3.333 15.860 -0.227 2.133 0.061 H1 KBZ 13 KBZ H2 H2 H 0 1 N N N -6.336 5.304 14.704 2.232 2.144 0.003 H2 KBZ 14 KBZ H3 H3 H 0 1 N N N -5.820 -1.168 16.720 -3.505 -0.412 -1.702 H3 KBZ 15 KBZ H4 H4 H 0 1 N N N -5.779 -0.426 15.266 -2.125 0.429 -2.162 H4 KBZ 16 KBZ H5 H5 H 0 1 N N N -2.442 3.540 14.784 2.230 -2.146 -0.011 H5 KBZ 17 KBZ H6 H6 H 0 1 N N N -3.361 1.556 15.922 -0.229 -2.133 0.053 H6 KBZ 18 # # 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 KBZ N C TRIP N N 1 KBZ C C1 SING N N 2 KBZ C1 C6 DOUB Y N 3 KBZ C1 C2 SING Y N 4 KBZ C6 C5 SING Y N 5 KBZ C2 C3 DOUB Y N 6 KBZ C5 C4 DOUB Y N 7 KBZ C3 C4 SING Y N 8 KBZ C4 S SING N N 9 KBZ N1 S SING N N 10 KBZ O S DOUB N N 11 KBZ S O1 DOUB N N 12 KBZ C5 H1 SING N N 13 KBZ C6 H2 SING N N 14 KBZ N1 H3 SING N N 15 KBZ N1 H4 SING N N 16 KBZ C2 H5 SING N N 17 KBZ C3 H6 SING N N 18 # # 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 KBZ InChI InChI 1.03 "InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)" KBZ InChIKey InChI 1.03 UZECCNDOASGYNH-UHFFFAOYSA-N KBZ SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C#N" KBZ SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)C#N" KBZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)S(=O)(=O)N" KBZ SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C#N)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id KBZ _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-cyanobenzenesulfonamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KBZ "Create component" 2019-05-10 PDBE KBZ "Initial release" 2020-04-15 RCSB ##