data_A1IK7
# 
_chem_comp.id                                    A1IK7 
_chem_comp.name                                  "N-(7-chloro-1,3-benzothiazol-2-yl)-3-hydroxy-benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H9 Cl N2 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-14 
_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                        340.805 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IK7 
_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        9GGT 
_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 
A1IK7 NAL  N1  N  0 1 Y N N N N N -10.466 29.477 11.854 1.222  -2.079 -0.823 NAL  A1IK7 1  
A1IK7 CAM  C1  C  0 1 Y N N N N N -10.190 28.188 11.554 2.375  -1.383 -0.779 CAM  A1IK7 2  
A1IK7 CAN  C2  C  0 1 Y N N N N N -9.643  27.649 10.387 3.614  -1.687 -1.382 CAN  A1IK7 3  
A1IK7 CAO  C3  C  0 1 Y N N N N N -9.424  26.270 10.278 4.689  -0.850 -1.224 CAO  A1IK7 4  
A1IK7 CAP  C4  C  0 1 Y N N N N N -9.738  25.397 11.316 4.577  0.309  -0.469 CAP  A1IK7 5  
A1IK7 CAQ  C5  C  0 1 Y N N N N N -10.295 25.938 12.491 3.377  0.627  0.130  CAQ  A1IK7 6  
A1IK7 CLAR CL1 CL 0 0 N N N N N N -10.683 24.923 13.829 3.238  2.077  1.074  CLAR A1IK7 7  
A1IK7 CAT  C6  C  0 1 Y N N N N N -10.504 27.303 12.613 2.275  -0.213 -0.021 CAT  A1IK7 8  
A1IK7 SAU  S1  S  0 1 Y N N N N N -11.159 28.211 13.928 0.632  -0.093 0.604  SAU  A1IK7 9  
A1IK7 CAK  C7  C  0 1 Y N N N N N -10.998 29.708 13.066 0.206  -1.604 -0.188 CAK  A1IK7 10 
A1IK7 NAJ  N2  N  0 1 N N N N N N -11.356 30.885 13.565 -1.040 -2.196 -0.138 NAJ  A1IK7 11 
A1IK7 SAB  S2  S  0 1 N N N N N N -11.871 31.051 15.107 -2.264 -1.479 0.716  SAB  A1IK7 12 
A1IK7 OAA  O1  O  0 1 N N N N N N -12.442 32.440 15.277 -3.408 -2.304 0.547  OAA  A1IK7 13 
A1IK7 OAC  O2  O  0 1 N N N N N N -12.914 30.021 15.476 -1.725 -1.149 1.989  OAC  A1IK7 14 
A1IK7 CAI  C8  C  0 1 Y N N N N N -10.477 30.890 16.171 -2.630 0.049  -0.080 CAI  A1IK7 15 
A1IK7 CAS  C9  C  0 1 Y N N N N N -9.216  31.271 15.708 -1.964 1.200  0.294  CAS  A1IK7 16 
A1IK7 CAE  C10 C  0 1 Y N N N N N -8.100  31.164 16.533 -2.252 2.403  -0.334 CAE  A1IK7 17 
A1IK7 OAD  O3  O  0 1 N N N N N N -6.880  31.543 16.056 -1.597 3.536  0.032  OAD  A1IK7 18 
A1IK7 CAF  C11 C  0 1 Y N N N N N -8.252  30.667 17.830 -3.209 2.447  -1.337 CAF  A1IK7 19 
A1IK7 CAG  C12 C  0 1 Y N N N N N -9.518  30.289 18.298 -3.873 1.293  -1.708 CAG  A1IK7 20 
A1IK7 CAH  C13 C  0 1 Y N N N N N -10.634 30.397 17.471 -3.580 0.095  -1.084 CAH  A1IK7 21 
A1IK7 H1   H1  H  0 1 N N N N N N -9.387  28.300 9.564  3.717  -2.586 -1.972 H1   A1IK7 22 
A1IK7 H2   H2  H  0 1 N N N N N N -9.001  25.874 9.366  5.631  -1.095 -1.691 H2   A1IK7 23 
A1IK7 H3   H3  H  0 1 N N N N N N -9.560  24.336 11.223 5.430  0.961  -0.350 H3   A1IK7 24 
A1IK7 H4   H4  H  0 1 N N N N N N -10.560 31.483 13.470 -1.198 -3.033 -0.602 H4   A1IK7 25 
A1IK7 H5   H5  H  0 1 N N N N N N -9.106  31.651 14.703 -1.219 1.163  1.075  H5   A1IK7 26 
A1IK7 H6   H6  H  0 1 N N N N N N -6.222  31.413 16.729 -0.784 3.699  -0.465 H6   A1IK7 27 
A1IK7 H7   H7  H  0 1 N N N N N N -7.390  30.574 18.475 -3.436 3.382  -1.827 H7   A1IK7 28 
A1IK7 H8   H8  H  0 1 N N N N N N -9.629  29.912 19.304 -4.619 1.327  -2.488 H8   A1IK7 29 
A1IK7 H9   H9  H  0 1 N N N N N N -11.610 30.103 17.829 -4.097 -0.806 -1.378 H9   A1IK7 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 
A1IK7 CAO CAN  DOUB Y N 1  
A1IK7 CAO CAP  SING Y N 2  
A1IK7 CAN CAM  SING Y N 3  
A1IK7 CAP CAQ  DOUB Y N 4  
A1IK7 CAM NAL  SING Y N 5  
A1IK7 CAM CAT  DOUB Y N 6  
A1IK7 NAL CAK  DOUB Y N 7  
A1IK7 CAQ CAT  SING Y N 8  
A1IK7 CAQ CLAR SING N N 9  
A1IK7 CAT SAU  SING Y N 10 
A1IK7 CAK NAJ  SING N N 11 
A1IK7 CAK SAU  SING Y N 12 
A1IK7 NAJ SAB  SING N N 13 
A1IK7 SAB OAA  DOUB N N 14 
A1IK7 SAB OAC  DOUB N N 15 
A1IK7 SAB CAI  SING N N 16 
A1IK7 CAS CAI  DOUB Y N 17 
A1IK7 CAS CAE  SING Y N 18 
A1IK7 OAD CAE  SING N N 19 
A1IK7 CAI CAH  SING Y N 20 
A1IK7 CAE CAF  DOUB Y N 21 
A1IK7 CAH CAG  DOUB Y N 22 
A1IK7 CAF CAG  SING Y N 23 
A1IK7 CAN H1   SING N N 24 
A1IK7 CAO H2   SING N N 25 
A1IK7 CAP H3   SING N N 26 
A1IK7 NAJ H4   SING N N 27 
A1IK7 CAS H5   SING N N 28 
A1IK7 OAD H6   SING N N 29 
A1IK7 CAF H7   SING N N 30 
A1IK7 CAG H8   SING N N 31 
A1IK7 CAH H9   SING N N 32 
# 
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 
A1IK7 InChI            InChI                1.06  "InChI=1S/C13H9ClN2O3S2/c14-10-5-2-6-11-12(10)20-13(15-11)16-21(18,19)9-4-1-3-8(17)7-9/h1-7,17H,(H,15,16)" 
A1IK7 InChIKey         InChI                1.06  IYYXRTKFNAKTKU-UHFFFAOYSA-N                                                                                
A1IK7 SMILES_CANONICAL CACTVS               3.385 "Oc1cccc(c1)[S](=O)(=O)Nc2sc3c(Cl)cccc3n2"                                                                 
A1IK7 SMILES           CACTVS               3.385 "Oc1cccc(c1)[S](=O)(=O)Nc2sc3c(Cl)cccc3n2"                                                                 
A1IK7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)Nc2nc3cccc(c3s2)Cl)O"                                                                 
A1IK7 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)S(=O)(=O)Nc2nc3cccc(c3s2)Cl)O"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IK7 
_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-1,3-benzothiazol-2-yl)-3-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 
A1IK7 "Create component"  2024-08-14 PDBE 
A1IK7 "Modify descriptor" 2024-08-15 PDBE 
A1IK7 "Initial release"   2025-04-16 RCSB 
# 
