data_A1JBC
# 
_chem_comp.id                                    A1JBC 
_chem_comp.name                                  3,4-dichlorobenzenesulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 Cl2 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3,4-bis(chloranyl)benzenesulfonamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-16 
_chem_comp.pdbx_modified_date                    2026-02-13 
_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                        226.080 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JBC 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1JBC C01  C1  C  0 1 Y N N N N N ? ? ? 0.493  -1.548 0.040  C01  A1JBC 1  
A1JBC C02  C2  C  0 1 Y N N N N N ? ? ? -0.867 -1.793 0.009  C02  A1JBC 2  
A1JBC C03  C3  C  0 1 Y N N N N N ? ? ? -1.760 -0.737 -0.004 C03  A1JBC 3  
A1JBC C04  C4  C  0 1 Y N N N N N ? ? ? -1.291 0.565  0.014  C04  A1JBC 4  
A1JBC C05  C5  C  0 1 Y N N N N N ? ? ? 0.071  0.809  0.046  C05  A1JBC 5  
A1JBC C06  C6  C  0 1 Y N N N N N ? ? ? 0.961  -0.248 0.059  C06  A1JBC 6  
A1JBC N10  N1  N  0 1 N N N N N N ? ? ? 3.213  0.159  -1.471 N10  A1JBC 7  
A1JBC O08  O1  O  0 1 N N N N N N ? ? ? 2.858  1.360  0.656  O08  A1JBC 8  
A1JBC O09  O2  O  0 1 N N N N N N ? ? ? 3.299  -1.100 0.650  O09  A1JBC 9  
A1JBC S07  S1  S  0 1 N N N N N N ? ? ? 2.695  0.063  0.099  S07  A1JBC 10 
A1JBC CL11 CL1 CL 0 0 N N N N N N ? ? ? -2.410 1.892  -0.002 CL11 A1JBC 11 
A1JBC CL12 CL2 CL 0 0 N N N N N N ? ? ? -3.468 -1.044 -0.044 CL12 A1JBC 12 
A1JBC H1   H1  H  0 1 N N N N N N ? ? ? 1.189  -2.374 0.054  H1   A1JBC 13 
A1JBC H2   H2  H  0 1 N N N N N N ? ? ? -1.232 -2.810 -0.006 H2   A1JBC 14 
A1JBC H3   H3  H  0 1 N N N N N N ? ? ? 0.438  1.824  0.060  H3   A1JBC 15 
A1JBC H4   H4  H  0 1 N N N N N N ? ? ? 3.513  -0.640 -1.933 H4   A1JBC 16 
A1JBC H5   H5  H  0 1 N N N N N N ? ? ? 3.217  1.014  -1.929 H5   A1JBC 17 
# 
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 
A1JBC N10 S07  SING N N 1  
A1JBC C01 C02  DOUB Y N 2  
A1JBC C01 C06  SING Y N 3  
A1JBC S07 O08  DOUB N N 4  
A1JBC S07 C06  SING N N 5  
A1JBC S07 O09  DOUB N N 6  
A1JBC C02 C03  SING Y N 7  
A1JBC C06 C05  DOUB Y N 8  
A1JBC C03 CL12 SING N N 9  
A1JBC C03 C04  DOUB Y N 10 
A1JBC C05 C04  SING Y N 11 
A1JBC C04 CL11 SING N N 12 
A1JBC C01 H1   SING N N 13 
A1JBC C02 H2   SING N N 14 
A1JBC C05 H3   SING N N 15 
A1JBC N10 H4   SING N N 16 
A1JBC N10 H5   SING N N 17 
# 
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 
A1JBC InChI            InChI                1.06  "InChI=1S/C6H5Cl2NO2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H2,9,10,11)" 
A1JBC InChIKey         InChI                1.06  ILLSOONBCBUBOD-UHFFFAOYSA-N                                             
A1JBC SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(Cl)c(Cl)c1"                                          
A1JBC SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(Cl)c(Cl)c1"                                          
A1JBC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N)Cl)Cl"                                            
A1JBC SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N)Cl)Cl"                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1JBC 
_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        "3,4-bis(chloranyl)benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JBC "Create component"   2025-04-16 PDBE 
A1JBC "Modify coordinates" 2026-02-11 RCSB 
A1JBC "Initial release"    2026-02-18 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JBC 
_pdbx_chem_comp_synonyms.name         "3,4-bis(chloranyl)benzenesulfonamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
