data_A1IH1
# 
_chem_comp.id                                    A1IH1 
_chem_comp.name                                  "N-(7-chloro-4-hydroxybenzo[d]thiazol-2-yl)-4-hydroxybenzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 Cl N2 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N-(7-chloro-4-hydroxybenzo[d]thiazol-2-yl)-4-hydroxybenzenesulfonamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-10 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        356.805 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IH1 
_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        9G0Y 
_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 
A1IH1 CAM C1  C  0 1 Y N N N N N -9.271  30.485 16.005 -2.236 -0.981 -0.527 CAM A1IH1 1  
A1IH1 CAN C2  C  0 1 Y N N N N N -8.012  30.844 16.405 -2.697 -2.150 0.047  CAN A1IH1 2  
A1IH1 CAO C3  C  0 1 Y N N N N N -7.698  32.178 16.456 -3.639 -2.099 1.063  CAO A1IH1 3  
A1IH1 OAV O1  O  0 1 N N N N N N -6.488  32.547 16.829 -4.094 -3.247 1.629  OAV A1IH1 4  
A1IH1 CAP C4  C  0 1 Y N N N N N -8.653  33.114 16.102 -4.117 -0.872 1.502  CAP A1IH1 5  
A1IH1 CAQ C5  C  0 1 Y N N N N N -9.915  32.731 15.719 -3.653 0.295  0.925  CAQ A1IH1 6  
A1IH1 CAL C6  C  0 1 Y N N N N N -10.221 31.404 15.664 -2.709 0.241  -0.084 CAL A1IH1 7  
A1IH1 SAK S1  S  0 1 N N N N N N -11.773 30.966 15.147 -2.119 1.730  -0.817 SAK A1IH1 8  
A1IH1 OAT O2  O  0 1 N N N N N N -12.243 29.813 15.922 -1.639 1.380  -2.108 OAT A1IH1 9  
A1IH1 OAU O3  O  0 1 N N N N N N -12.638 32.216 15.405 -3.125 2.710  -0.602 OAU A1IH1 10 
A1IH1 NAJ N1  N  0 1 N N N N N N -11.628 30.731 13.585 -0.799 2.217  0.056  NAJ A1IH1 11 
A1IH1 CAI C7  C  0 1 Y N N N N N -11.207 29.583 13.082 0.344  1.441  0.070  CAI A1IH1 12 
A1IH1 SAR S2  S  0 1 Y N N N N N -11.227 28.054 13.828 0.536  -0.079 -0.791 SAR A1IH1 13 
A1IH1 NAH N2  N  0 1 Y N N N N N -10.747 29.522 11.860 1.423  1.732  0.711  NAH A1IH1 14 
A1IH1 CAG C8  C  0 1 Y N N N N N -10.404 28.276 11.452 2.459  0.872  0.626  CAG A1IH1 15 
A1IH1 CAF C9  C  0 1 Y N N N N N -10.597 27.319 12.371 2.181  -0.236 -0.177 CAF A1IH1 16 
A1IH1 CAE C10 C  0 1 Y N N N N N -10.285 26.023 12.137 3.143  -1.226 -0.374 CAE A1IH1 17 
A1IH1 CL1 CL1 CL 0 0 N N N N N N -10.556 24.825 13.377 2.781  -2.597 -1.376 CL1 A1IH1 18 
A1IH1 CAD C11 C  0 1 Y N N N N N -9.772  25.670 10.906 4.380  -1.120 0.222  CAD A1IH1 19 
A1IH1 CAC C12 C  0 1 Y N N N N N -9.574  26.647 9.971  4.673  -0.025 1.023  CAC A1IH1 20 
A1IH1 CAB C13 C  0 1 Y N N N N N -9.913  27.942 10.259 3.736  0.962  1.228  CAB A1IH1 21 
A1IH1 OAA O4  O  0 1 N N N N N N -9.727  28.879 9.331  4.038  2.028  2.016  OAA A1IH1 22 
A1IH1 H1  H1  H  0 1 N N N N N N -9.522  29.436 15.957 -1.502 -1.021 -1.318 H1  A1IH1 23 
A1IH1 H2  H2  H  0 1 N N N N N N -7.283  30.094 16.674 -2.323 -3.104 -0.297 H2  A1IH1 24 
A1IH1 H3  H3  H  0 1 N N N N N N -5.971  31.777 17.034 -3.577 -3.541 2.392  H3  A1IH1 25 
A1IH1 H4  H4  H  0 1 N N N N N N -8.402  34.164 16.127 -4.851 -0.829 2.293  H4  A1IH1 26 
A1IH1 H5  H5  H  0 1 N N N N N N -10.657 33.473 15.464 -4.024 1.250  1.265  H5  A1IH1 27 
A1IH1 H6  H6  H  0 1 N N N N N N -10.993 31.430 13.255 -0.828 3.046  0.558  H6  A1IH1 28 
A1IH1 H7  H7  H  0 1 N N N N N N -9.531  24.641 10.685 5.123  -1.889 0.067  H7  A1IH1 29 
A1IH1 H8  H8  H  0 1 N N N N N N -9.152  26.399 9.009  5.645  0.054  1.488  H8  A1IH1 30 
A1IH1 H9  H9  H  0 1 N N N N N N -10.005 29.721 9.671  4.430  2.772  1.538  H9  A1IH1 31 
# 
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 
A1IH1 OAA CAB SING N N 1  
A1IH1 CAC CAB DOUB Y N 2  
A1IH1 CAC CAD SING Y N 3  
A1IH1 CAB CAG SING Y N 4  
A1IH1 CAD CAE DOUB Y N 5  
A1IH1 CAG NAH SING Y N 6  
A1IH1 CAG CAF DOUB Y N 7  
A1IH1 NAH CAI DOUB Y N 8  
A1IH1 CAE CAF SING Y N 9  
A1IH1 CAE CL1 SING N N 10 
A1IH1 CAF SAR SING Y N 11 
A1IH1 CAI NAJ SING N N 12 
A1IH1 CAI SAR SING Y N 13 
A1IH1 NAJ SAK SING N N 14 
A1IH1 SAK OAU DOUB N N 15 
A1IH1 SAK CAL SING N N 16 
A1IH1 SAK OAT DOUB N N 17 
A1IH1 CAL CAQ DOUB Y N 18 
A1IH1 CAL CAM SING Y N 19 
A1IH1 CAQ CAP SING Y N 20 
A1IH1 CAM CAN DOUB Y N 21 
A1IH1 CAP CAO DOUB Y N 22 
A1IH1 CAN CAO SING Y N 23 
A1IH1 CAO OAV SING N N 24 
A1IH1 CAM H1  SING N N 25 
A1IH1 CAN H2  SING N N 26 
A1IH1 OAV H3  SING N N 27 
A1IH1 CAP H4  SING N N 28 
A1IH1 CAQ H5  SING N N 29 
A1IH1 NAJ H6  SING N N 30 
A1IH1 CAD H7  SING N N 31 
A1IH1 CAC H8  SING N N 32 
A1IH1 OAA H9  SING N N 33 
# 
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 
A1IH1 InChI            InChI                1.06  "InChI=1S/C13H9ClN2O4S2/c14-9-5-6-10(18)11-12(9)21-13(15-11)16-22(19,20)8-3-1-7(17)2-4-8/h1-6,17-18H,(H,15,16)" 
A1IH1 InChIKey         InChI                1.06  KPHGIIMQIYEPEU-UHFFFAOYSA-N                                                                                     
A1IH1 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)[S](=O)(=O)Nc2sc3c(Cl)ccc(O)c3n2"                                                                   
A1IH1 SMILES           CACTVS               3.385 "Oc1ccc(cc1)[S](=O)(=O)Nc2sc3c(Cl)ccc(O)c3n2"                                                                   
A1IH1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1O)S(=O)(=O)Nc2nc3c(ccc(c3s2)Cl)O"                                                                     
A1IH1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1O)S(=O)(=O)Nc2nc3c(ccc(c3s2)Cl)O"                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IH1 
_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        "~{N}-(7-chloranyl-4-oxidanyl-1,3-benzothiazol-2-yl)-4-oxidanyl-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 
A1IH1 "Create component" 2024-07-10 PDBE 
A1IH1 "Modify name"      2024-08-01 PDBE 
A1IH1 "Initial release"  2025-04-16 RCSB 
# 
