data_QAU
# 
_chem_comp.id                                    QAU 
_chem_comp.name                                  3-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                     2022-10-17 
_chem_comp.pdbx_modified_date                    2023-03-03 
_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                     QAU 
_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        8BCC 
_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 
QAU C05 C1 C 0 1 Y N N -8.177  -10.960 -15.583 -0.002 -0.227 0.044  C05 QAU 1  
QAU C06 C2 C 0 1 Y N N -9.333  -10.226 -15.376 -0.419 -1.545 0.020  C06 QAU 2  
QAU C07 C3 C 0 1 Y N N -9.576  -9.092  -16.136 -1.768 -1.845 -0.032 C07 QAU 3  
QAU C08 C4 C 0 1 Y N N -8.663  -8.699  -17.102 -2.702 -0.827 -0.059 C08 QAU 4  
QAU C09 C5 C 0 1 Y N N -7.507  -9.436  -17.307 -2.286 0.496  -0.034 C09 QAU 5  
QAU C11 C6 C 0 1 Y N N -7.265  -10.566 -16.546 -0.932 0.794  0.023  C11 QAU 6  
QAU N01 N1 N 0 1 N N N -6.422  -12.235 -13.675 2.254  0.266  -1.453 N01 QAU 7  
QAU O03 O1 O 0 1 N N N -8.979  -12.772 -13.729 1.821  1.453  0.667  O03 QAU 8  
QAU O04 O2 O 0 1 N N N -7.772  -13.632 -15.451 2.357  -0.988 0.670  O04 QAU 9  
QAU O10 O3 O 0 1 N N N -6.580  -9.045  -18.282 -3.203 1.498  -0.062 O10 QAU 10 
QAU S02 S1 S 0 1 N N N -7.846  -12.445 -14.593 1.718  0.150  0.110  S02 QAU 11 
QAU H1  H1 H 0 1 N N N -10.044 -10.536 -14.624 0.309  -2.342 0.040  H1  QAU 12 
QAU H2  H2 H 0 1 N N N -10.475 -8.516  -15.976 -2.092 -2.875 -0.051 H2  QAU 13 
QAU H3  H3 H 0 1 N N N -8.853  -7.817  -17.696 -3.756 -1.062 -0.100 H3  QAU 14 
QAU H4  H4 H 0 1 N N N -6.364  -11.140 -16.704 -0.606 1.823  0.043  H4  QAU 15 
QAU H5  H5 H 0 1 N N N -6.249  -13.058 -13.134 1.637  0.130  -2.189 H5  QAU 16 
QAU H6  H6 H 0 1 N N N -5.650  -12.072 -14.290 3.185  0.471  -1.632 H6  QAU 17 
QAU H7  H7 H 0 1 N N N -5.852  -9.655  -18.290 -3.502 1.782  0.813  H7  QAU 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 
QAU O10 C09 SING N N 1  
QAU C09 C08 DOUB Y N 2  
QAU C09 C11 SING Y N 3  
QAU C08 C07 SING Y N 4  
QAU C11 C05 DOUB Y N 5  
QAU C07 C06 DOUB Y N 6  
QAU C05 C06 SING Y N 7  
QAU C05 S02 SING N N 8  
QAU O04 S02 DOUB N N 9  
QAU S02 O03 DOUB N N 10 
QAU S02 N01 SING N N 11 
QAU C06 H1  SING N N 12 
QAU C07 H2  SING N N 13 
QAU C08 H3  SING N N 14 
QAU C11 H4  SING N N 15 
QAU N01 H5  SING N N 16 
QAU N01 H6  SING N N 17 
QAU O10 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 
QAU InChI            InChI                1.06    "InChI=1S/C6H7NO3S/c7-11(9,10)6-3-1-2-5(8)4-6/h1-4,8H,(H2,7,9,10)" 
QAU InChIKey         InChI                1.06    OQPPWRYNXRWUAQ-UHFFFAOYSA-N                                        
QAU SMILES_CANONICAL CACTVS               3.385   "N[S](=O)(=O)c1cccc(O)c1"                                          
QAU SMILES           CACTVS               3.385   "N[S](=O)(=O)c1cccc(O)c1"                                          
QAU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)S(=O)(=O)N)O"                                          
QAU SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)S(=O)(=O)N)O"                                          
# 
_pdbx_chem_comp_identifier.comp_id           QAU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        3-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 
QAU "Create component" 2022-10-17 PDBE 
QAU "Initial release"  2023-03-08 RCSB 
# 
