data_A1IMC
# 
_chem_comp.id                                    A1IMC 
_chem_comp.name                                  "N-(7-chloro-1,3-benzothiazol-2-yl)-2-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                     2024-08-20 
_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                     ? 
_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        9GGU 
_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 
A1IMC NAP  N1  N  0 1 Y N N N N N -9.153  31.527 12.350 1.179  -2.027 -0.574 NAP  A1IMC 1  
A1IMC CAO  C1  C  0 1 Y N N N N N -8.214  31.910 13.240 2.373  -1.404 -0.614 CAO  A1IMC 2  
A1IMC CAN  C2  C  0 1 Y N N N N N -7.214  32.873 13.093 3.590  -1.861 -1.165 CAN  A1IMC 3  
A1IMC CAM  C3  C  0 1 Y N N N N N -6.332  33.136 14.132 4.715  -1.078 -1.111 CAM  A1IMC 4  
A1IMC CAL  C4  C  0 1 Y N N N N N -6.438  32.444 15.337 4.677  0.174  -0.515 CAL  A1IMC 5  
A1IMC CAK  C5  C  0 1 Y N N N N N -7.433  31.482 15.498 3.500  0.641  0.030  CAK  A1IMC 6  
A1IMC CLAJ CL1 CL 0 0 N N N N N N -7.552  30.620 16.989 3.454  2.208  0.776  CLAJ A1IMC 7  
A1IMC CAS  C6  C  0 1 Y N N N N N -8.312  31.222 14.460 2.348  -0.141 -0.016 CAS  A1IMC 8  
A1IMC SAR  S1  S  0 1 Y N N N N N -9.624  30.130 14.359 0.716  0.161  0.578  SAR  A1IMC 9  
A1IMC CAQ  C7  C  0 1 Y N N N N N -10.005 30.564 12.756 0.196  -1.411 -0.013 CAQ  A1IMC 10 
A1IMC NAT  N2  N  0 1 N N N N N N -10.999 30.063 12.024 -1.084 -1.914 0.108  NAT  A1IMC 11 
A1IMC SAB  S2  S  0 1 N N N N N N -11.954 28.771 12.424 -2.227 -1.073 0.963  SAB  A1IMC 12 
A1IMC OAA  O1  O  0 1 N N N N N N -12.354 28.765 13.895 -3.429 -1.825 0.872  OAA  A1IMC 13 
A1IMC OAU  O2  O  0 1 N N N N N N -13.165 28.758 11.515 -1.623 -0.720 2.200  OAU  A1IMC 14 
A1IMC CAC  C8  C  0 1 Y N N N N N -11.059 27.270 12.030 -2.517 0.436  0.101  CAC  A1IMC 15 
A1IMC CAH  C9  C  0 1 Y N N N N N -10.952 26.263 12.991 -2.206 1.643  0.697  CAH  A1IMC 16 
A1IMC CAG  C10 C  0 1 Y N N N N N -10.272 25.095 12.698 -2.434 2.828  0.022  CAG  A1IMC 17 
A1IMC CAF  C11 C  0 1 Y N N N N N -9.692  24.888 11.436 -2.973 2.808  -1.251 CAF  A1IMC 18 
A1IMC CAE  C12 C  0 1 Y N N N N N -9.798  25.869 10.476 -3.286 1.603  -1.851 CAE  A1IMC 19 
A1IMC CAD  C13 C  0 1 Y N N N N N -10.481 27.058 10.778 -3.053 0.413  -1.178 CAD  A1IMC 20 
A1IMC OAI  O3  O  0 1 N N N N N N -10.591 28.028 9.850  -3.360 -0.773 -1.766 OAI  A1IMC 21 
A1IMC H1   H1  H  0 1 N N N N N N -7.126  33.417 12.164 3.635  -2.834 -1.632 H1   A1IMC 22 
A1IMC H2   H2  H  0 1 N N N N N N -5.560  33.881 14.006 5.640  -1.440 -1.536 H2   A1IMC 23 
A1IMC H3   H3  H  0 1 N N N N N N -5.751  32.653 16.144 5.569  0.782  -0.477 H3   A1IMC 24 
A1IMC H4   H4  H  0 1 N N N N N N -10.581 29.818 11.149 -1.314 -2.759 -0.308 H4   A1IMC 25 
A1IMC H5   H5  H  0 1 N N N N N N -11.401 26.396 13.964 -1.785 1.661  1.691  H5   A1IMC 26 
A1IMC H6   H6  H  0 1 N N N N N N -10.185 24.328 13.454 -2.190 3.770  0.489  H6   A1IMC 27 
A1IMC H7   H7  H  0 1 N N N N N N -9.168  23.968 11.221 -3.150 3.735  -1.777 H7   A1IMC 28 
A1IMC H8   H8  H  0 1 N N N N N N -9.360  25.725 9.499  -3.704 1.588  -2.847 H8   A1IMC 29 
A1IMC H9   H9  H  0 1 N N N N N N -11.078 28.759 10.212 -2.666 -1.116 -2.346 H9   A1IMC 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 
A1IMC OAI CAD  SING N N 1  
A1IMC CAE CAD  DOUB Y N 2  
A1IMC CAE CAF  SING Y N 3  
A1IMC CAD CAC  SING Y N 4  
A1IMC CAF CAG  DOUB Y N 5  
A1IMC OAU SAB  DOUB N N 6  
A1IMC NAT SAB  SING N N 7  
A1IMC NAT CAQ  SING N N 8  
A1IMC CAC SAB  SING N N 9  
A1IMC CAC CAH  DOUB Y N 10 
A1IMC NAP CAQ  DOUB Y N 11 
A1IMC NAP CAO  SING Y N 12 
A1IMC SAB OAA  DOUB N N 13 
A1IMC CAG CAH  SING Y N 14 
A1IMC CAQ SAR  SING Y N 15 
A1IMC CAN CAO  SING Y N 16 
A1IMC CAN CAM  DOUB Y N 17 
A1IMC CAO CAS  DOUB Y N 18 
A1IMC CAM CAL  SING Y N 19 
A1IMC SAR CAS  SING Y N 20 
A1IMC CAS CAK  SING Y N 21 
A1IMC CAL CAK  DOUB Y N 22 
A1IMC CAK CLAJ SING N N 23 
A1IMC CAN H1   SING N N 24 
A1IMC CAM H2   SING N N 25 
A1IMC CAL H3   SING N N 26 
A1IMC NAT H4   SING N N 27 
A1IMC CAH H5   SING N N 28 
A1IMC CAG H6   SING N N 29 
A1IMC CAF H7   SING N N 30 
A1IMC CAE H8   SING N N 31 
A1IMC OAI 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 
A1IMC InChI            InChI                1.06  "InChI=1S/C13H9ClN2O3S2/c14-8-4-3-5-9-12(8)20-13(15-9)16-21(18,19)11-7-2-1-6-10(11)17/h1-7,17H,(H,15,16)" 
A1IMC InChIKey         InChI                1.06  BTVNNFZBSDHJFC-UHFFFAOYSA-N                                                                               
A1IMC SMILES_CANONICAL CACTVS               3.385 "Oc1ccccc1[S](=O)(=O)Nc2sc3c(Cl)cccc3n2"                                                                  
A1IMC SMILES           CACTVS               3.385 "Oc1ccccc1[S](=O)(=O)Nc2sc3c(Cl)cccc3n2"                                                                  
A1IMC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)O)S(=O)(=O)Nc2nc3cccc(c3s2)Cl"                                                                
A1IMC SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)O)S(=O)(=O)Nc2nc3cccc(c3s2)Cl"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1IMC 
_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)-2-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 
A1IMC "Create component" 2024-08-20 PDBE 
A1IMC "Modify name"      2024-08-21 PDBE 
A1IMC "Initial release"  2025-04-16 RCSB 
# 
