data_A1H55
# 
_chem_comp.id                                    A1H55 
_chem_comp.name                                  "~{N}-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-3-(methylsulfonylamino)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 Cl2 N4 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-13 
_chem_comp.pdbx_modified_date                    2024-09-13 
_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                        583.507 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H55 
_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        9ENG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H55 C1   C1  C  0 1 Y N N N N N 3.968  7.002  4.537  -7.997  2.605  -0.027 C1   A1H55 1  
A1H55 C2   C2  C  0 1 Y N N N N N 3.654  8.359  4.377  -6.695  2.148  -0.098 C2   A1H55 2  
A1H55 C3   C3  C  0 1 Y N N N N N 4.498  9.318  4.919  -6.387  0.862  0.327  C3   A1H55 3  
A1H55 C4   C4  C  0 1 Y N N N N N 5.554  8.887  5.684  -7.390  0.038  0.822  C4   A1H55 4  
A1H55 C5   C5  C  0 1 Y N N N N N 5.806  7.536  5.826  -8.691  0.500  0.890  C5   A1H55 5  
A1H55 C6   C6  C  0 1 Y N N N N N 5.038  6.564  5.266  -8.995  1.782  0.466  C6   A1H55 6  
A1H55 N7   N1  N  0 1 N N N N N N 4.206  10.711 4.826  -5.071  0.398  0.256  N7   A1H55 7  
A1H55 C8   C7  C  0 1 N N N N N N 5.289  11.632 4.997  -4.972  -0.980 0.754  C8   A1H55 8  
A1H55 C9   C8  C  0 1 N N N N N N 4.691  12.960 5.442  -3.496  -1.387 0.830  C9   A1H55 9  
A1H55 C10  C9  C  0 1 N N N N N N 3.463  11.069 3.634  -4.547  0.510  -1.112 C10  A1H55 10 
A1H55 C11  C10 C  0 1 N N N N N N 2.759  12.439 3.885  -3.054  0.164  -1.112 C11  A1H55 11 
A1H55 N12  N2  N  0 1 N N N N N N 3.742  13.508 4.405  -2.879  -1.155 -0.485 N12  A1H55 12 
A1H55 S13  S1  S  0 1 N N N N N N 3.066  14.982 4.781  -2.011  -2.347 -1.238 S13  A1H55 13 
A1H55 C14  C11 C  0 1 Y N N N N N 2.026  14.713 6.134  -0.335  -2.178 -0.721 C14  A1H55 14 
A1H55 O15  O1  O  0 1 N N N N N N 4.131  15.846 5.180  -2.474  -3.579 -0.704 O15  A1H55 15 
A1H55 O16  O2  O  0 1 N N N N N N 2.231  15.360 3.677  -2.035  -2.044 -2.626 O16  A1H55 16 
A1H55 C17  C12 C  0 1 Y N N N N N 0.689  14.477 5.911  0.530   -1.370 -1.437 C17  A1H55 17 
A1H55 C18  C13 C  0 1 Y N N N N N -0.146 14.203 6.958  1.844   -1.236 -1.034 C18  A1H55 18 
A1H55 C19  C14 C  0 1 Y N N N N N 0.349  14.152 8.238  2.296   -1.912 0.091  C19  A1H55 19 
A1H55 C20  C15 C  0 1 Y N N N N N 2.540  14.630 7.415  0.111   -2.848 0.403  C20  A1H55 20 
A1H55 C21  C16 C  0 1 Y N N N N N 1.697  14.334 8.467  1.425   -2.722 0.808  C21  A1H55 21 
A1H55 N22  N3  N  0 1 N N N N N N -0.515 13.820 9.268  3.627   -1.778 0.502  N22  A1H55 22 
A1H55 C23  C17 C  0 1 N N N N N N -0.364 14.272 10.535 4.274   -0.611 0.318  C23  A1H55 23 
A1H55 O24  O3  O  0 1 N N N N N N 0.580  15.006 10.832 3.676   0.355  -0.116 O24  A1H55 24 
A1H55 C25  C18 C  0 1 Y N N N N N -1.374 13.814 11.593 5.712   -0.504 0.643  C25  A1H55 25 
A1H55 C26  C19 C  0 1 Y N N N N N -1.756 12.460 11.622 6.402   -1.611 1.141  C26  A1H55 26 
A1H55 C27  C20 C  0 1 Y N N N N N -2.697 12.008 12.548 7.744   -1.509 1.444  C27  A1H55 27 
A1H55 C28  C21 C  0 1 Y N N N N N -3.268 12.894 13.450 8.411   -0.313 1.256  C28  A1H55 28 
A1H55 C29  C22 C  0 1 Y N N N N N -2.893 14.239 13.442 7.734   0.795  0.761  C29  A1H55 29 
A1H55 C30  C23 C  0 1 Y N N N N N -1.960 14.706 12.498 6.386   0.702  0.449  C30  A1H55 30 
A1H55 N31  N4  N  0 1 N N N N N N -3.518 15.136 14.386 8.412   2.002  0.573  N31  A1H55 31 
A1H55 S32  S2  S  0 1 N N N N N N -2.637 16.064 15.451 9.904   2.010  -0.146 S32  A1H55 32 
A1H55 C33  C24 C  0 1 N N N N N N -2.327 15.162 16.957 9.594   1.439  -1.839 C33  A1H55 33 
A1H55 O34  O4  O  0 1 N N N N N N -1.378 16.368 14.831 10.287  3.379  -0.143 O34  A1H55 34 
A1H55 O35  O5  O  0 1 N N N N N N -3.477 17.143 15.840 10.648  1.040  0.579  O35  A1H55 35 
A1H55 CL37 CL1 CL 0 0 N N N N N N 7.171  7.070  6.733  -9.945  -0.529 1.508  CL37 A1H55 36 
A1H55 CL38 CL2 CL 0 0 N N N N N N 3.006  5.786  3.784  -8.382  4.214  -0.551 CL38 A1H55 37 
A1H55 H1   H1  H  0 1 N N N N N N 2.766  8.654  3.838  -5.917  2.791  -0.484 H1   A1H55 38 
A1H55 H2   H2  H  0 1 N N N N N N 6.190  9.607  6.177  -7.153  -0.962 1.152  H2   A1H55 39 
A1H55 H3   H3  H  0 1 N N N N N N 5.259  5.514  5.389  -10.012 2.140  0.521  H3   A1H55 40 
A1H55 H4   H4  H  0 1 N N N N N N 5.984  11.257 5.763  -5.418  -1.041 1.747  H4   A1H55 41 
A1H55 H5   H5  H  0 1 N N N N N N 5.826  11.761 4.046  -5.500  -1.651 0.076  H5   A1H55 42 
A1H55 H6   H6  H  0 1 N N N N N N 5.504  13.684 5.602  -2.989  -0.785 1.584  H6   A1H55 43 
A1H55 H7   H7  H  0 1 N N N N N N 4.144  12.809 6.384  -3.421  -2.442 1.092  H7   A1H55 44 
A1H55 H8   H8  H  0 1 N N N N N N 2.709  10.297 3.421  -5.080  -0.182 -1.763 H8   A1H55 45 
A1H55 H9   H9  H  0 1 N N N N N N 4.151  11.156 2.780  -4.684  1.529  -1.472 H9   A1H55 46 
A1H55 H10  H10 H  0 1 N N N N N N 2.319  12.791 2.940  -2.685  0.133  -2.137 H10  A1H55 47 
A1H55 H11  H11 H  0 1 N N N N N N 1.962  12.297 4.630  -2.504  0.915  -0.545 H11  A1H55 48 
A1H55 H12  H12 H  0 1 N N N N N N 0.298  14.508 4.905  0.177   -0.845 -2.312 H12  A1H55 49 
A1H55 H13  H13 H  0 1 N N N N N N -1.196 14.026 6.778  2.519   -0.606 -1.594 H13  A1H55 50 
A1H55 H14  H14 H  0 1 N N N N N N 3.593  14.795 7.591  -0.569  -3.473 0.963  H14  A1H55 51 
A1H55 H15  H15 H  0 1 N N N N N N 2.092  14.245 9.468  1.774   -3.249 1.684  H15  A1H55 52 
A1H55 H16  H16 H  0 1 N N N N N N -1.287 13.218 9.066  4.083   -2.526 0.919  H16  A1H55 53 
A1H55 H17  H17 H  0 1 N N N N N N -1.317 11.765 10.922 5.884   -2.547 1.290  H17  A1H55 54 
A1H55 H18  H18 H  0 1 N N N N N N -2.981 10.966 12.563 8.276   -2.367 1.830  H18  A1H55 55 
A1H55 H19  H19 H  0 1 N N N N N N -4.003 12.543 14.159 9.462   -0.239 1.495  H19  A1H55 56 
A1H55 H20  H20 H  0 1 N N N N N N -1.696 15.753 12.472 5.859   1.561  0.060  H20  A1H55 57 
A1H55 H21  H21 H  0 1 N N N N N N -4.062 15.776 13.843 8.009   2.835  0.864  H21  A1H55 58 
A1H55 H22  H22 H  0 1 N N N N N N -1.745 15.790 17.648 8.901   2.122  -2.332 H22  A1H55 59 
A1H55 H23  H23 H  0 1 N N N N N N -3.285 14.892 17.426 10.533  1.413  -2.392 H23  A1H55 60 
A1H55 H24  H24 H  0 1 N N N N N N -1.761 14.248 16.727 9.161   0.439  -1.812 H24  A1H55 61 
# 
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 
A1H55 C10  C11  SING N N 1  
A1H55 C10  N7   SING N N 2  
A1H55 O16  S13  DOUB N N 3  
A1H55 CL38 C1   SING N N 4  
A1H55 C11  N12  SING N N 5  
A1H55 C2   C1   DOUB Y N 6  
A1H55 C2   C3   SING Y N 7  
A1H55 N12  S13  SING N N 8  
A1H55 N12  C9   SING N N 9  
A1H55 C1   C6   SING Y N 10 
A1H55 S13  O15  DOUB N N 11 
A1H55 S13  C14  SING N N 12 
A1H55 N7   C3   SING N N 13 
A1H55 N7   C8   SING N N 14 
A1H55 C3   C4   DOUB Y N 15 
A1H55 C8   C9   SING N N 16 
A1H55 C6   C5   DOUB Y N 17 
A1H55 C4   C5   SING Y N 18 
A1H55 C5   CL37 SING N N 19 
A1H55 C17  C14  DOUB Y N 20 
A1H55 C17  C18  SING Y N 21 
A1H55 C14  C20  SING Y N 22 
A1H55 C18  C19  DOUB Y N 23 
A1H55 C20  C21  DOUB Y N 24 
A1H55 C19  C21  SING Y N 25 
A1H55 C19  N22  SING N N 26 
A1H55 N22  C23  SING N N 27 
A1H55 C23  O24  DOUB N N 28 
A1H55 C23  C25  SING N N 29 
A1H55 C25  C26  DOUB Y N 30 
A1H55 C25  C30  SING Y N 31 
A1H55 C26  C27  SING Y N 32 
A1H55 C30  C29  DOUB Y N 33 
A1H55 C27  C28  DOUB Y N 34 
A1H55 C29  C28  SING Y N 35 
A1H55 C29  N31  SING N N 36 
A1H55 N31  S32  SING N N 37 
A1H55 O34  S32  DOUB N N 38 
A1H55 S32  O35  DOUB N N 39 
A1H55 S32  C33  SING N N 40 
A1H55 C2   H1   SING N N 41 
A1H55 C4   H2   SING N N 42 
A1H55 C6   H3   SING N N 43 
A1H55 C8   H4   SING N N 44 
A1H55 C8   H5   SING N N 45 
A1H55 C9   H6   SING N N 46 
A1H55 C9   H7   SING N N 47 
A1H55 C10  H8   SING N N 48 
A1H55 C10  H9   SING N N 49 
A1H55 C11  H10  SING N N 50 
A1H55 C11  H11  SING N N 51 
A1H55 C17  H12  SING N N 52 
A1H55 C18  H13  SING N N 53 
A1H55 C20  H14  SING N N 54 
A1H55 C21  H15  SING N N 55 
A1H55 N22  H16  SING N N 56 
A1H55 C26  H17  SING N N 57 
A1H55 C27  H18  SING N N 58 
A1H55 C28  H19  SING N N 59 
A1H55 C30  H20  SING N N 60 
A1H55 N31  H21  SING N N 61 
A1H55 C33  H22  SING N N 62 
A1H55 C33  H23  SING N N 63 
A1H55 C33  H24  SING N N 64 
# 
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 
A1H55 InChI            InChI                1.06  "InChI=1S/C24H24Cl2N4O5S2/c1-36(32,33)28-21-4-2-3-17(13-21)24(31)27-20-5-7-23(8-6-20)37(34,35)30-11-9-29(10-12-30)22-15-18(25)14-19(26)16-22/h2-8,13-16,28H,9-12H2,1H3,(H,27,31)" 
A1H55 InChIKey         InChI                1.06  MDKRLDWZVFMEJO-UHFFFAOYSA-N                                                                                                                                                       
A1H55 SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4"                                                                                                    
A1H55 SMILES           CACTVS               3.385 "C[S](=O)(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4"                                                                                                    
A1H55 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)Cl"                                                                                                        
A1H55 SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)Cl"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1H55 
_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}-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-3-(methylsulfonylamino)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H55 "Create component" 2024-03-13 PDBE 
A1H55 "Modify formula"   2024-07-18 PDBE 
A1H55 "Initial release"  2024-09-18 RCSB 
# 
