data_QA9
# 
_chem_comp.id                                    QA9 
_chem_comp.name                                  "1-(4-aminophenyl)sulfonylguanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 N4 O2 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                        214.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QA9 
_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        8BCH 
_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 
QA9 C10 C1  C 0 1 Y N N -4.077 -7.466  39.182 2.297  0.900  -0.893 C10 QA9 1  
QA9 N12 N1  N 0 1 N N N -1.673 -7.839  39.528 4.445  0.861  0.207  N12 QA9 2  
QA9 C13 C2  C 0 1 Y N N -3.259 -9.713  39.416 2.646  -0.538 1.003  C13 QA9 3  
QA9 C02 C3  C 0 1 N N N -7.192 -12.660 39.324 -2.212 1.261  0.341  C02 QA9 4  
QA9 C08 C4  C 0 1 Y N N -5.600 -9.316  39.079 0.521  -0.498 -0.102 C08 QA9 5  
QA9 C09 C5  C 0 1 Y N N -5.368 -7.950  39.035 0.997  0.445  -0.993 C09 QA9 6  
QA9 C11 C6  C 0 1 Y N N -3.024 -8.347  39.371 3.128  0.407  0.106  C11 QA9 7  
QA9 C14 C7  C 0 1 Y N N -4.549 -10.197 39.268 1.343  -0.984 0.900  C14 QA9 8  
QA9 N01 N2  N 0 1 N N N -7.476 -13.843 40.119 -2.991 2.098  1.105  N01 QA9 9  
QA9 N03 N3  N 0 1 N N N -6.587 -12.782 38.236 -1.602 1.721  -0.715 N03 QA9 10 
QA9 N04 N4  N 0 1 N N N -7.599 -11.344 39.798 -2.078 -0.062 0.690  N04 QA9 11 
QA9 O06 O1  O 0 1 N N N -7.601 -10.167 37.469 -1.533 -0.863 -1.579 O06 QA9 12 
QA9 O07 O2  O 0 1 N N N -8.236 -8.861  39.169 -1.177 -2.342 0.404  O07 QA9 13 
QA9 S05 S1  S 0 1 N N N -7.290 -9.937  38.877 -1.140 -1.070 -0.230 S05 QA9 14 
QA9 H1  H1  H 0 1 N N N -3.892 -6.402  39.149 2.669  1.634  -1.592 H1  QA9 15 
QA9 H2  H2  H 0 1 N N N -1.041 -8.604  39.654 4.780  1.520  -0.419 H2  QA9 16 
QA9 H3  H3  H 0 1 N N N -1.414 -7.324  38.711 5.024  0.516  0.905  H3  QA9 17 
QA9 H4  H4  H 0 1 N N N -2.438 -10.398 39.566 3.289  -0.923 1.780  H4  QA9 18 
QA9 H5  H5  H 0 1 N N N -6.190 -7.265  38.887 0.350  0.828  -1.769 H5  QA9 19 
QA9 H6  H6  H 0 1 N N N -4.734 -11.261 39.300 0.969  -1.721 1.594  H6  QA9 20 
QA9 H7  H7  H 0 1 N N N -7.952 -13.755 40.994 -3.445 1.755  1.890  H7  QA9 21 
QA9 H8  H8  H 0 1 N N N -7.195 -14.745 39.791 -3.086 3.031  0.858  H8  QA9 22 
QA9 H9  H9  H 0 1 N N N -6.361 -13.736 38.038 -1.696 2.655  -0.961 H9  QA9 23 
QA9 H10 H10 H 0 1 N N N -8.067 -11.262 40.678 -2.532 -0.405 1.476  H10 QA9 24 
# 
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 
QA9 O06 S05 DOUB N N 1  
QA9 N03 C02 DOUB N N 2  
QA9 S05 C08 SING N N 3  
QA9 S05 O07 DOUB N N 4  
QA9 S05 N04 SING N N 5  
QA9 C09 C08 DOUB Y N 6  
QA9 C09 C10 SING Y N 7  
QA9 C08 C14 SING Y N 8  
QA9 C10 C11 DOUB Y N 9  
QA9 C14 C13 DOUB Y N 10 
QA9 C02 N04 SING N N 11 
QA9 C02 N01 SING N N 12 
QA9 C11 C13 SING Y N 13 
QA9 C11 N12 SING N N 14 
QA9 C10 H1  SING N N 15 
QA9 N12 H2  SING N N 16 
QA9 N12 H3  SING N N 17 
QA9 C13 H4  SING N N 18 
QA9 C09 H5  SING N N 19 
QA9 C14 H6  SING N N 20 
QA9 N01 H7  SING N N 21 
QA9 N01 H8  SING N N 22 
QA9 N03 H9  SING N N 23 
QA9 N04 H10 SING N N 24 
# 
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 
QA9 InChI            InChI                1.06    "InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)" 
QA9 InChIKey         InChI                1.06    BRBKOPJOKNSWSG-UHFFFAOYSA-N                                                      
QA9 SMILES_CANONICAL CACTVS               3.385   "NC(=N)N[S](=O)(=O)c1ccc(N)cc1"                                                  
QA9 SMILES           CACTVS               3.385   "NC(=N)N[S](=O)(=O)c1ccc(N)cc1"                                                  
QA9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(/N)\NS(=O)(=O)c1ccc(cc1)N"                                              
QA9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1N)S(=O)(=O)NC(=N)N"                                                    
# 
_pdbx_chem_comp_identifier.comp_id           QA9 
_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        "1-(4-aminophenyl)sulfonylguanidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QA9 "Create component" 2022-10-17 PDBE 
QA9 "Initial release"  2023-03-08 RCSB 
# 
