data_K4N # _chem_comp.id K4N _chem_comp.name 4-oxidanylbenzenesulfonamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-24 _chem_comp.pdbx_modified_date 2020-05-08 _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 173.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K4N _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 6RIG _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 K4N S S1 S 0 1 N N N 31.783 -0.562 14.124 1.838 0.001 0.108 S K4N 1 K4N O1 O1 O 0 1 N N N 30.960 -1.694 14.381 2.222 -1.249 0.663 O1 K4N 2 K4N O2 O2 O 0 1 N N N 35.893 -2.278 10.268 -4.046 -0.003 -0.091 O2 K4N 3 K4N N N1 N 0 1 N N N 32.534 -0.187 15.490 2.381 0.004 -1.457 N K4N 4 K4N C C1 C 0 1 Y N N 33.014 -1.069 12.966 0.077 -0.000 0.048 C K4N 5 K4N O O3 O 0 1 N N N 31.200 0.635 13.607 2.220 1.250 0.667 O K4N 6 K4N C1 C2 C 0 1 Y N N 33.596 -2.319 13.095 -0.612 -1.199 0.023 C1 K4N 7 K4N C2 C3 C 0 1 Y N N 34.561 -2.720 12.185 -1.992 -1.202 -0.023 C2 K4N 8 K4N C3 C4 C 0 1 Y N N 34.952 -1.866 11.168 -2.688 -0.002 -0.045 C3 K4N 9 K4N C4 C5 C 0 1 Y N N 34.384 -0.604 11.067 -1.995 1.199 -0.020 C4 K4N 10 K4N C5 C6 C 0 1 Y N N 33.413 -0.201 11.972 -0.614 1.197 0.033 C5 K4N 11 K4N H1 H1 H 0 1 N N N 36.173 -3.160 10.483 -4.469 -0.005 0.779 H1 K4N 12 K4N H2 H2 H 0 1 N N N 31.862 0.106 16.171 2.938 -0.722 -1.778 H2 K4N 13 K4N H3 H3 H 0 1 N N N 33.026 -0.988 15.831 2.143 0.733 -2.052 H3 K4N 14 K4N H4 H4 H 0 1 N N N 33.300 -2.977 13.899 -0.070 -2.133 0.039 H4 K4N 15 K4N H5 H5 H 0 1 N N N 35.008 -3.699 12.269 -2.530 -2.139 -0.043 H5 K4N 16 K4N H6 H6 H 0 1 N N N 34.699 0.067 10.281 -2.534 2.135 -0.036 H6 K4N 17 K4N H7 H7 H 0 1 N N N 32.974 0.783 11.899 -0.074 2.132 0.053 H7 K4N 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 K4N O2 C3 SING N N 1 K4N C4 C3 DOUB Y N 2 K4N C4 C5 SING Y N 3 K4N C3 C2 SING Y N 4 K4N C5 C DOUB Y N 5 K4N C2 C1 DOUB Y N 6 K4N C C1 SING Y N 7 K4N C S SING N N 8 K4N O S DOUB N N 9 K4N S O1 DOUB N N 10 K4N S N SING N N 11 K4N O2 H1 SING N N 12 K4N N H2 SING N N 13 K4N N H3 SING N N 14 K4N C1 H4 SING N N 15 K4N C2 H5 SING N N 16 K4N C4 H6 SING N N 17 K4N C5 H7 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 K4N InChI InChI 1.03 "InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4,8H,(H2,7,9,10)" K4N InChIKey InChI 1.03 DIRCLGLKRZLKHG-UHFFFAOYSA-N K4N SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(O)cc1" K4N SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(O)cc1" K4N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1O)S(=O)(=O)N" K4N SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1O)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id K4N _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-oxidanylbenzenesulfonamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K4N "Create component" 2019-04-24 PDBE K4N "Initial release" 2020-05-13 RCSB ##