data_A1AK8
# 
_chem_comp.id                                    A1AK8 
_chem_comp.name                                  "3-(dioxo-lambda~6~-sulfanyl)-N-phenylbenzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H11 N O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-05 
_chem_comp.pdbx_modified_date                    2025-04-04 
_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                        297.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AK8 
_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        9BAJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1AK8 N12  N1  N 0 1 N N N N N N 0.346  0.440  5.343  1.808  0.906  -1.233 N12  A1AK8 1  
A1AK8 C13  C1  C 0 1 Y N N N N N -0.211 -0.516 6.274  2.585  -0.166 -0.788 C13  A1AK8 2  
A1AK8 C15  C2  C 0 1 Y N N N N N -2.007 -1.931 6.985  4.153  -1.087 0.774  C15  A1AK8 3  
A1AK8 C17  C3  C 0 1 Y N N N N N 0.007  -1.827 8.264  3.322  -2.436 -1.025 C17  A1AK8 4  
A1AK8 C04  C4  C 0 1 Y N N N N N -0.311 -1.449 1.278  -2.385 -0.370 0.517  C04  A1AK8 5  
A1AK8 C05  C5  C 0 1 Y N N N N N -1.599 -1.608 0.811  -2.110 -0.982 1.725  C05  A1AK8 6  
A1AK8 C06  C6  C 0 1 Y N N N N N -2.623 -0.866 1.379  -0.906 -0.744 2.362  C06  A1AK8 7  
A1AK8 C07  C7  C 0 1 Y N N N N N -2.350 0.012  2.415  0.022  0.105  1.790  C07  A1AK8 8  
A1AK8 C08  C8  C 0 1 Y N N N N N -1.055 0.155  2.870  -0.253 0.717  0.581  C08  A1AK8 9  
A1AK8 C14  C9  C 0 1 Y N N N N N -1.489 -1.019 6.090  3.387  -0.025 0.337  C14  A1AK8 10 
A1AK8 C16  C10 C 0 1 Y N N N N N -1.263 -2.334 8.072  4.124  -2.290 0.093  C16  A1AK8 11 
A1AK8 C18  C11 C 0 1 Y N N N N N 0.543  -0.922 7.355  2.553  -1.378 -1.467 C18  A1AK8 12 
A1AK8 C19  C12 C 0 1 Y N N N N N -0.034 -0.569 2.302  -1.454 0.475  -0.058 C19  A1AK8 13 
A1AK8 O01  O1  O 0 1 N N N N N N 0.853  -2.605 -0.842 -4.373 0.584  -0.777 O01  A1AK8 14 
A1AK8 O03  O2  O 0 1 N N N N N N 2.335  -1.777 1.050  -3.714 -1.800 -1.134 O03  A1AK8 15 
A1AK8 O10  O3  O 0 1 N N N N N N 0.060  2.461  3.691  1.829  2.168  0.888  O10  A1AK8 16 
A1AK8 O11  O4  O 0 1 N N N N N N -1.864 1.857  4.774  0.193  2.744  -0.912 O11  A1AK8 17 
A1AK8 S02  S1  S 0 1 N N N N N N 1.073  -2.375 0.588  -3.920 -0.673 -0.294 S02  A1AK8 18 
A1AK8 S09  S2  S 0 1 N N N N N N -0.642 1.295  4.217  0.931  1.799  -0.149 S09  A1AK8 19 
A1AK8 H121 H1  H 0 0 N N N N N N 1.023  -0.058 4.801  1.786  1.131  -2.177 H121 A1AK8 20 
A1AK8 H151 H2  H 0 0 N N N N N N -2.999 -2.331 6.833  4.777  -0.979 1.649  H151 A1AK8 21 
A1AK8 H171 H3  H 0 0 N N N N N N 0.585  -2.134 9.123  3.301  -3.376 -1.555 H171 A1AK8 22 
A1AK8 H051 H4  H 0 0 N N N N N N -1.808 -2.303 0.011  -2.836 -1.645 2.173  H051 A1AK8 23 
A1AK8 H061 H5  H 0 0 N N N N N N -3.634 -0.973 1.014  -0.691 -1.221 3.307  H061 A1AK8 24 
A1AK8 H071 H6  H 0 0 N N N N N N -3.148 0.583  2.865  0.963  0.291  2.287  H071 A1AK8 25 
A1AK8 H141 H7  H 0 0 N N N N N N -2.080 -0.697 5.245  3.411  0.914  0.870  H141 A1AK8 26 
A1AK8 H161 H8  H 0 0 N N N N N N -1.673 -3.046 8.773  4.728  -3.118 0.433  H161 A1AK8 27 
A1AK8 H181 H9  H 0 0 N N N N N N 1.543  -0.539 7.494  1.927  -1.492 -2.340 H181 A1AK8 28 
A1AK8 H191 H10 H 0 0 N N N N N N 0.979  -0.449 2.656  -1.668 0.949  -1.005 H191 A1AK8 29 
A1AK8 H021 H11 H 0 0 N N N N N N 0.979  -3.534 1.169  -4.799 -1.057 0.648  H021 A1AK8 30 
# 
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 
A1AK8 S02 O01  DOUB N N 1  
A1AK8 O03 S02  DOUB N N 2  
A1AK8 C04 S02  SING N N 3  
A1AK8 C05 C04  DOUB Y N 4  
A1AK8 C06 C05  SING Y N 5  
A1AK8 C07 C06  DOUB Y N 6  
A1AK8 C08 C07  SING Y N 7  
A1AK8 O10 S09  DOUB N N 8  
A1AK8 O11 S09  DOUB N N 9  
A1AK8 N12 S09  SING N N 10 
A1AK8 C13 N12  SING N N 11 
A1AK8 C14 C13  DOUB Y N 12 
A1AK8 C15 C14  SING Y N 13 
A1AK8 C16 C15  DOUB Y N 14 
A1AK8 C17 C16  SING Y N 15 
A1AK8 C18 C17  DOUB Y N 16 
A1AK8 S09 C08  SING N N 17 
A1AK8 C19 C08  DOUB Y N 18 
A1AK8 C04 C19  SING Y N 19 
A1AK8 C13 C18  SING Y N 20 
A1AK8 N12 H121 SING N N 21 
A1AK8 C15 H151 SING N N 22 
A1AK8 C17 H171 SING N N 23 
A1AK8 C05 H051 SING N N 24 
A1AK8 C06 H061 SING N N 25 
A1AK8 C07 H071 SING N N 26 
A1AK8 C14 H141 SING N N 27 
A1AK8 C16 H161 SING N N 28 
A1AK8 C18 H181 SING N N 29 
A1AK8 C19 H191 SING N N 30 
A1AK8 S02 H021 SING N N 31 
# 
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 
A1AK8 SMILES           ACDLabs              12.01 "O=S(=O)(Nc1ccccc1)c1cccc(c1)S(=O)=O"                                                     
A1AK8 InChI            InChI                1.06  "InChI=1S/C12H11NO4S2/c14-18(15)11-7-4-8-12(9-11)19(16,17)13-10-5-2-1-3-6-10/h1-9,13,18H" 
A1AK8 InChIKey         InChI                1.06  ZVZXMHZBQNOFLG-UHFFFAOYSA-N                                                               
A1AK8 SMILES_CANONICAL CACTVS               3.385 "O=[SH](=O)c1cccc(c1)[S](=O)(=O)Nc2ccccc2"                                                
A1AK8 SMILES           CACTVS               3.385 "O=[SH](=O)c1cccc(c1)[S](=O)(=O)Nc2ccccc2"                                                
A1AK8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NS(=O)(=O)c2cccc(c2)S(=O)=O"                                                   
A1AK8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NS(=O)(=O)c2cccc(c2)S(=O)=O"                                                   
# 
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 
A1AK8 "SYSTEMATIC NAME" ACDLabs              12.01 "3-(dioxo-lambda~6~-sulfanyl)-N-phenylbenzene-1-sulfonamide" 
A1AK8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-hydrosulfonyl-~{N}-phenyl-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 
A1AK8 "Create component" 2024-04-05 RCSB 
A1AK8 "Modify PCM"       2024-09-27 PDBE 
A1AK8 "Initial release"  2025-04-09 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AK8 
_pdbx_chem_comp_pcm.modified_residue_id                TYR 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               S02 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OH 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
