data_A09 # _chem_comp.id A09 _chem_comp.name N-hydroxybenzenesulfonamide _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 2011-08-02 _chem_comp.pdbx_modified_date 2012-06-15 _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 A09 _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 3T5U _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 A09 C1 C1 C 0 1 Y N N 11.883 -1.395 12.501 0.536 0.162 0.124 C1 A09 1 A09 N1 N1 N 0 1 N N N 11.469 -0.412 15.045 -1.946 -0.343 -0.953 N1 A09 2 A09 O1 O1 O 0 1 N N N 10.209 -2.387 14.195 -1.589 -0.245 1.487 O1 A09 3 A09 S1 S1 S 0 1 N N N 10.694 -1.109 13.772 -1.196 0.434 0.302 S1 A09 4 A09 C2 C2 C 0 1 Y N N 12.605 -2.618 12.483 1.303 1.046 -0.612 C2 A09 5 A09 O2 O2 O 0 1 N N N 9.763 -0.142 13.270 -1.406 1.824 0.097 O2 A09 6 A09 C3 C3 C 0 1 Y N N 13.554 -2.829 11.462 2.661 0.832 -0.752 C3 A09 7 A09 O3 O3 O 0 1 N N N 12.541 -1.232 15.473 -1.887 -1.755 -1.049 O3 A09 8 A09 C4 C4 C 0 1 Y N N 13.779 -1.852 10.486 3.253 -0.266 -0.156 C4 A09 9 A09 C5 C5 C 0 1 Y N N 13.065 -0.650 10.510 2.487 -1.150 0.580 C5 A09 10 A09 C6 C6 C 0 1 Y N N 12.108 -0.400 11.514 1.129 -0.933 0.725 C6 A09 11 A09 HN1 HN1 H 0 1 N N N 11.827 0.479 14.765 -2.425 0.169 -1.623 HN1 A09 12 A09 H2 H2 H 0 1 N N N 12.430 -3.372 13.237 0.840 1.904 -1.077 H2 A09 13 A09 H3 H3 H 0 1 N N N 14.112 -3.753 11.433 3.260 1.523 -1.326 H3 A09 14 A09 HO3 HO3 H 0 1 N N N 12.346 -2.140 15.271 -2.354 -2.117 -1.814 HO3 A09 15 A09 H4 H4 H 0 1 N N N 14.509 -2.027 9.709 4.314 -0.433 -0.266 H4 A09 16 A09 H5 H5 H 0 1 N N N 13.249 0.095 9.750 2.949 -2.008 1.045 H5 A09 17 A09 H6 H6 H 0 1 N N N 11.557 0.529 11.532 0.530 -1.624 1.300 H6 A09 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 A09 C6 C1 DOUB Y N 1 A09 C2 C1 SING Y N 2 A09 C1 S1 SING N N 3 A09 S1 N1 SING N N 4 A09 N1 O3 SING N N 5 A09 N1 HN1 SING N N 6 A09 S1 O1 DOUB N N 7 A09 O2 S1 DOUB N N 8 A09 C3 C2 DOUB Y N 9 A09 C2 H2 SING N N 10 A09 C4 C3 SING Y N 11 A09 C3 H3 SING N N 12 A09 O3 HO3 SING N N 13 A09 C4 C5 DOUB Y N 14 A09 C4 H4 SING N N 15 A09 C5 C6 SING Y N 16 A09 C5 H5 SING N N 17 A09 C6 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 A09 SMILES ACDLabs 12.01 "O=S(=O)(NO)c1ccccc1" A09 InChI InChI 1.03 "InChI=1S/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H" A09 InChIKey InChI 1.03 BRMDATNYMUMZLN-UHFFFAOYSA-N A09 SMILES_CANONICAL CACTVS 3.370 "ON[S](=O)(=O)c1ccccc1" A09 SMILES CACTVS 3.370 "ON[S](=O)(=O)c1ccccc1" A09 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)S(=O)(=O)NO" A09 SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)S(=O)(=O)NO" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier A09 "SYSTEMATIC NAME" ACDLabs 12.01 N-hydroxybenzenesulfonamide A09 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 N-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 A09 "Create component" 2011-08-02 RCSB #