data_A1BJX
# 
_chem_comp.id                                    A1BJX 
_chem_comp.name                                  "N'-(3,5-dichloro-4-methylbenzene-1-sulfonyl)-2-hydroxybenzohydrazide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 Cl2 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        375.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BJX 
_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        7HQK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BJX N2  N1  N  0 1 N N N N N N -43.434 -32.482 0.882  -1.463 -0.844 0.431  N2  A1BJX 1  
A1BJX C3  C1  C  0 1 Y N N N N N -43.928 -27.091 0.228  2.439  1.383  -0.743 C3  A1BJX 2  
A1BJX C6  C2  C  0 1 N N N N N N -43.663 -32.812 -0.445 -2.806 -0.897 0.332  C6  A1BJX 3  
A1BJX C9  C3  C  0 1 Y N N N N N -45.762 -34.945 -2.800 -3.717 2.725  0.708  C9  A1BJX 4  
A1BJX C12 C4  C  0 1 Y N N N N N -45.793 -34.137 -0.179 -4.999 0.292  0.324  C12 A1BJX 5  
A1BJX C14 C5  C  0 1 Y N N N N N -45.797 -28.471 0.465  3.634  -0.101 0.709  C14 A1BJX 6  
A1BJX C1  C6  C  0 1 N N N N N N -46.108 -26.302 -0.860 4.487  2.235  0.420  C1  A1BJX 7  
A1BJX C10 C7  C  0 1 Y N N N N N -46.797 -35.373 -1.970 -5.098 2.671  0.605  C10 A1BJX 8  
A1BJX C11 C8  C  0 1 Y N N N N N -46.817 -34.962 -0.641 -5.737 1.462  0.414  C11 A1BJX 9  
A1BJX C13 C9  C  0 1 Y N N N N N -45.035 -29.372 1.195  2.720  -1.104 0.434  C13 A1BJX 10 
A1BJX C2  C10 C  0 1 Y N N N N N -45.290 -27.283 -0.062 3.493  1.143  0.121  C2  A1BJX 11 
A1BJX C4  C11 C  0 1 Y N N N N N -43.141 -27.970 0.960  1.527  0.380  -1.018 C4  A1BJX 12 
A1BJX C5  C12 C  0 1 Y N N N N N -43.677 -29.161 1.476  1.668  -0.863 -0.429 C5  A1BJX 13 
A1BJX C7  C13 C  0 1 Y N N N N N -44.735 -33.681 -0.974 -3.602 0.342  0.427  C7  A1BJX 14 
A1BJX C8  C14 C  0 1 Y N N N N N -44.758 -34.118 -2.303 -2.968 1.571  0.620  C8  A1BJX 15 
A1BJX N1  N2  N  0 1 N N N N N N -42.444 -31.682 1.450  -0.707 -2.020 0.341  N1  A1BJX 16 
A1BJX O1  O1  O  0 1 N N N N N N -41.441 -29.748 2.751  -0.075 -1.821 -2.036 O1  A1BJX 17 
A1BJX O2  O2  O  0 1 N N N N N N -43.512 -30.723 3.509  1.171  -3.369 -0.521 O2  A1BJX 18 
A1BJX O3  O3  O  0 1 N N N N N N -42.858 -32.327 -1.281 -3.362 -1.965 0.163  O3  A1BJX 19 
A1BJX O4  O4  O  0 1 N N N N N N -45.773 -33.701 1.129  -5.626 -0.897 0.136  O4  A1BJX 20 
A1BJX S1  S1  S  0 1 N N N N N N -42.697 -30.321 2.420  0.506  -2.140 -0.780 S1  A1BJX 21 
A1BJX CL1 CL1 CL 0 0 N N N N N N -43.181 -25.642 -0.373 2.257  2.946  -1.476 CL1 A1BJX 22 
A1BJX CL2 CL2 CL 0 0 N N N N N N -47.466 -28.841 0.172  4.955  -0.405 1.793  CL2 A1BJX 23 
A1BJX H6  H1  H  0 1 N N N N N N -44.080 -32.880 1.533  -1.020 0.009  0.562  H6  A1BJX 24 
A1BJX H8  H2  H  0 1 N N N N N N -45.739 -35.256 -3.834 -3.226 3.675  0.852  H8  A1BJX 25 
A1BJX H1  H3  H  0 1 N N N N N N -46.051 -26.560 -1.928 4.148  2.807  1.283  H1  A1BJX 26 
A1BJX H2  H4  H  0 1 N N N N N N -47.156 -26.343 -0.528 5.459  1.792  0.636  H2  A1BJX 27 
A1BJX H3  H5  H  0 1 N N N N N N -45.714 -25.286 -0.707 4.571  2.895  -0.443 H3  A1BJX 28 
A1BJX H9  H6  H  0 1 N N N N N N -47.575 -36.016 -2.354 -5.677 3.579  0.675  H9  A1BJX 29 
A1BJX H10 H7  H  0 1 N N N N N N -47.611 -35.276 0.020  -6.814 1.428  0.336  H10 A1BJX 30 
A1BJX H12 H8  H  0 1 N N N N N N -45.506 -30.272 1.562  2.830  -2.075 0.893  H12 A1BJX 31 
A1BJX H4  H9  H  0 1 N N N N N N -42.102 -27.734 1.135  0.704  0.568  -1.691 H4  A1BJX 32 
A1BJX H7  H10 H  0 1 N N N N N N -43.968 -33.802 -2.968 -1.892 1.618  0.700  H7  A1BJX 33 
A1BJX H5  H11 H  0 1 N N N N N N -41.895 -32.303 2.009  -0.895 -2.764 0.935  H5  A1BJX 34 
A1BJX H11 H12 H  0 1 N N N N N N -46.522 -34.056 1.593  -5.747 -1.135 -0.793 H11 A1BJX 35 
# 
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 
A1BJX C9  C8  DOUB Y N 1  
A1BJX C9  C10 SING Y N 2  
A1BJX C8  C7  SING Y N 3  
A1BJX C10 C11 DOUB Y N 4  
A1BJX O3  C6  DOUB N N 5  
A1BJX C7  C6  SING N N 6  
A1BJX C7  C12 DOUB Y N 7  
A1BJX C1  C2  SING N N 8  
A1BJX C11 C12 SING Y N 9  
A1BJX C6  N2  SING N N 10 
A1BJX CL1 C3  SING N N 11 
A1BJX C12 O4  SING N N 12 
A1BJX C2  C3  DOUB Y N 13 
A1BJX C2  C14 SING Y N 14 
A1BJX CL2 C14 SING N N 15 
A1BJX C3  C4  SING Y N 16 
A1BJX C14 C13 DOUB Y N 17 
A1BJX N2  N1  SING N N 18 
A1BJX C4  C5  DOUB Y N 19 
A1BJX C13 C5  SING Y N 20 
A1BJX N1  S1  SING N N 21 
A1BJX C5  S1  SING N N 22 
A1BJX S1  O1  DOUB N N 23 
A1BJX S1  O2  DOUB N N 24 
A1BJX N2  H6  SING N N 25 
A1BJX C9  H8  SING N N 26 
A1BJX C1  H1  SING N N 27 
A1BJX C1  H2  SING N N 28 
A1BJX C1  H3  SING N N 29 
A1BJX C10 H9  SING N N 30 
A1BJX C11 H10 SING N N 31 
A1BJX C13 H12 SING N N 32 
A1BJX C4  H4  SING N N 33 
A1BJX C8  H7  SING N N 34 
A1BJX N1  H5  SING N N 35 
A1BJX O4  H11 SING N N 36 
# 
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 
A1BJX SMILES           ACDLabs              14.52   "Clc1cc(cc(Cl)c1C)S(=O)(=O)NNC(=O)c1ccccc1O"                                                                          
A1BJX InChI            InChI                1.06    "InChI=1S/C14H12Cl2N2O4S/c1-8-11(15)6-9(7-12(8)16)23(21,22)18-17-14(20)10-4-2-3-5-13(10)19/h2-7,18-19H,1H3,(H,17,20)" 
A1BJX InChIKey         InChI                1.06    FYJRXAXEURZPJA-UHFFFAOYSA-N                                                                                           
A1BJX SMILES_CANONICAL CACTVS               3.385   "Cc1c(Cl)cc(cc1Cl)[S](=O)(=O)NNC(=O)c2ccccc2O"                                                                        
A1BJX SMILES           CACTVS               3.385   "Cc1c(Cl)cc(cc1Cl)[S](=O)(=O)NNC(=O)c2ccccc2O"                                                                        
A1BJX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cc(cc1Cl)S(=O)(=O)NNC(=O)c2ccccc2O)Cl"                                                                          
A1BJX SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(cc(cc1Cl)S(=O)(=O)NNC(=O)c2ccccc2O)Cl"                                                                          
# 
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 
A1BJX "SYSTEMATIC NAME" ACDLabs              14.52   "N'-(3,5-dichloro-4-methylbenzene-1-sulfonyl)-2-hydroxybenzohydrazide"         
A1BJX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}'-[3,5-bis(chloranyl)-4-methyl-phenyl]sulfonyl-2-oxidanyl-benzohydrazide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BJX "Create component" 2024-12-09 RCSB 
A1BJX "Initial release"  2025-08-20 RCSB 
# 
