data_A1H5P
# 
_chem_comp.id                                    A1H5P 
_chem_comp.name                                  "N-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 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                     2024-03-04 
_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                        597.534 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5P 
_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        8S7F 
_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 
A1H5P C5   C1  C  0 1 Y N N N N N -3.329  -35.390 10.038 -7.758 -1.245 0.968  C5   A1H5P 1  
A1H5P C6   C2  C  0 1 Y N N N N N -3.358  -36.477 9.191  -8.396 -1.509 -0.232 C6   A1H5P 2  
A1H5P C8   C3  C  0 1 N N N N N N -6.989  -33.852 11.508 -4.303 1.039  -1.039 C8   A1H5P 3  
A1H5P C10  C4  C  0 1 N N N N N N -8.108  -35.820 10.715 -3.971 0.043  1.148  C10  A1H5P 4  
A1H5P C1   C5  C  0 1 Y N N N N N -4.537  -37.163 8.992  -7.725 -1.330 -1.429 C1   A1H5P 5  
A1H5P C2   C6  C  0 1 Y N N N N N -5.691  -36.773 9.654  -6.415 -0.887 -1.429 C2   A1H5P 6  
A1H5P C3   C7  C  0 1 Y N N N N N -5.672  -35.660 10.490 -5.773 -0.622 -0.227 C3   A1H5P 7  
A1H5P C9   C8  C  0 1 N N N N N N -7.968  -33.753 12.697 -2.816 1.392  -1.159 C9   A1H5P 8  
A1H5P C4   C9  C  0 1 Y N N N N N -4.477  -34.987 10.694 -6.451 -0.797 0.973  C4   A1H5P 9  
A1H5P N7   N1  N  0 1 N N N N N N -6.840  -35.281 11.219 -4.450 -0.174 -0.224 N7   A1H5P 10 
A1H5P C11  C10 C  0 1 N N N N N N -9.093  -35.783 11.899 -2.471 0.356  1.117  C11  A1H5P 11 
A1H5P N12  N2  N  0 1 N N N N N N -9.282  -34.378 12.339 -2.246 1.479  0.194  N12  A1H5P 12 
A1H5P S13  S1  S  0 1 N N N N N N -10.353 -34.243 13.476 -1.375 2.806  0.666  S13  A1H5P 13 
A1H5P C14  C11 C  0 1 Y N N N N N -9.872  -35.244 14.838 0.312  2.490  0.267  C14  A1H5P 14 
A1H5P O15  O1  O  0 1 N N N N N N -10.406 -32.832 13.840 -1.791 3.877  -0.169 O15  A1H5P 15 
A1H5P O16  O2  O  0 1 N N N N N N -11.639 -34.716 12.959 -1.450 2.851  2.084  O16  A1H5P 16 
A1H5P C17  C12 C  0 1 Y N N N N N -10.291 -36.559 14.862 0.809  2.859  -0.970 C17  A1H5P 17 
A1H5P C18  C13 C  0 1 Y N N N N N -9.912  -37.389 15.888 2.131  2.614  -1.286 C18  A1H5P 18 
A1H5P C19  C14 C  0 1 Y N N N N N -9.143  -36.920 16.934 2.961  1.996  -0.360 C19  A1H5P 19 
A1H5P C20  C15 C  0 1 Y N N N N N -9.070  -34.756 15.879 1.138  1.880  1.193  C20  A1H5P 20 
A1H5P C21  C16 C  0 1 Y N N N N N -8.684  -35.606 16.911 2.460  1.627  0.881  C21  A1H5P 21 
A1H5P N22  N3  N  0 1 N N N N N N -8.776  -37.840 17.869 4.300  1.745  -0.677 N22  A1H5P 22 
A1H5P C23  C17 C  0 1 N N N N N N -8.236  -37.614 19.084 4.916  0.651  -0.186 C23  A1H5P 23 
A1H5P O24  O3  O  0 1 N N N N N N -8.058  -36.482 19.520 4.283  -0.167 0.453  O24  A1H5P 24 
A1H5P C25  C18 C  0 1 Y N N N N N -7.852  -38.839 19.871 6.356  0.447  -0.423 C25  A1H5P 25 
A1H5P C26  C19 C  0 1 Y N N N N N -7.090  -39.799 19.202 7.089  1.388  -1.152 C26  A1H5P 26 
A1H5P C27  C20 C  0 1 Y N N N N N -6.709  -40.964 19.835 8.435  1.192  -1.370 C27  A1H5P 27 
A1H5P C28  C21 C  0 1 Y N N N N N -7.087  -41.178 21.153 9.068  0.065  -0.870 C28  A1H5P 28 
A1H5P C29  C22 C  0 1 Y N N N N N -7.843  -40.216 21.830 8.359  -0.873 -0.149 C29  A1H5P 29 
A1H5P C30  C23 C  0 1 Y N N N N N -8.238  -39.048 21.188 7.002  -0.690 0.086  C30  A1H5P 30 
A1H5P N31  N4  N  0 1 N N N N N N -9.002  -38.035 21.858 6.287  -1.630 0.817  N31  A1H5P 31 
A1H5P C32  C24 C  0 1 N N N N N N -8.639  -37.862 23.290 6.265  -1.559 2.280  C32  A1H5P 32 
A1H5P S33  S2  S  0 1 N N N N N N -10.544 -38.130 21.640 5.458  -2.831 0.033  S33  A1H5P 33 
A1H5P C34  C25 C  0 1 N N N N N N -11.235 -39.519 22.600 6.655  -4.187 -0.110 C34  A1H5P 34 
A1H5P O35  O4  O  0 1 N N N N N N -11.178 -36.872 22.056 4.414  -3.180 0.932  O35  A1H5P 35 
A1H5P O36  O5  O  0 1 N N N N N N -10.844 -38.346 20.228 5.171  -2.282 -1.245 O36  A1H5P 36 
A1H5P CL37 CL1 CL 0 0 N N N N N N -1.850  -34.523 10.282 -8.604 -1.472 2.467  CL37 A1H5P 37 
A1H5P CL38 CL2 CL 0 0 N N N N N N -4.576  -38.529 7.908  -8.528 -1.663 -2.931 CL38 A1H5P 38 
A1H5P H1   H1  H  0 1 N N N N N N -2.458  -36.791 8.684  -9.419 -1.856 -0.234 H1   A1H5P 39 
A1H5P H2   H2  H  0 1 N N N N N N -6.017  -33.414 11.777 -4.835 1.863  -0.564 H2   A1H5P 40 
A1H5P H3   H3  H  0 1 N N N N N N -7.398  -33.327 10.632 -4.716 0.863  -2.032 H3   A1H5P 41 
A1H5P H4   H4  H  0 1 N N N N N N -8.483  -35.200 9.887  -4.508 0.881  1.592  H4   A1H5P 42 
A1H5P H5   H5  H  0 1 N N N N N N -7.971  -36.854 10.366 -4.143 -0.855 1.740  H5   A1H5P 43 
A1H5P H6   H6  H  0 1 N N N N N N -6.605  -37.333 9.521  -5.892 -0.749 -2.364 H6   A1H5P 44 
A1H5P H7   H7  H  0 1 N N N N N N -7.540  -34.277 13.564 -2.300 0.617  -1.725 H7   A1H5P 45 
A1H5P H8   H8  H  0 1 N N N N N N -8.126  -32.694 12.950 -2.708 2.350  -1.667 H8   A1H5P 46 
A1H5P H9   H9  H  0 1 N N N N N N -4.443  -34.144 11.368 -5.955 -0.587 1.910  H9   A1H5P 47 
A1H5P H10  H10 H  0 1 N N N N N N -10.060 -36.203 11.585 -2.134 0.631  2.117  H10  A1H5P 48 
A1H5P H11  H11 H  0 1 N N N N N N -8.688  -36.377 12.732 -1.921 -0.519 0.770  H11  A1H5P 49 
A1H5P H12  H12 H  0 1 N N N N N N -10.920 -36.937 14.070 0.162  3.339  -1.690 H12  A1H5P 50 
A1H5P H13  H13 H  0 1 N N N N N N -10.220 -38.424 15.876 2.518  2.901  -2.252 H13  A1H5P 51 
A1H5P H14  H14 H  0 1 N N N N N N -8.753  -33.724 15.880 0.748  1.598  2.160  H14  A1H5P 52 
A1H5P H15  H15 H  0 1 N N N N N N -8.030  -35.247 17.692 3.104  1.150  1.605  H15  A1H5P 53 
A1H5P H16  H16 H  0 1 N N N N N N -8.925  -38.798 17.625 4.786  2.359  -1.250 H16  A1H5P 54 
A1H5P H17  H17 H  0 1 N N N N N N -6.796  -39.627 18.177 6.601  2.268  -1.544 H17  A1H5P 55 
A1H5P H18  H18 H  0 1 N N N N N N -6.122  -41.703 19.310 9.000  1.920  -1.933 H18  A1H5P 56 
A1H5P H19  H19 H  0 1 N N N N N N -6.797  -42.088 21.656 10.124 -0.080 -1.046 H19  A1H5P 57 
A1H5P H20  H20 H  0 1 N N N N N N -8.122  -40.382 22.860 8.860  -1.749 0.237  H20  A1H5P 58 
A1H5P H21  H21 H  0 1 N N N N N N -9.263  -37.073 23.734 5.427  -0.941 2.601  H21  A1H5P 59 
A1H5P H22  H22 H  0 1 N N N N N N -8.806  -38.807 23.827 6.154  -2.563 2.690  H22  A1H5P 60 
A1H5P H23  H23 H  0 1 N N N N N N -7.579  -37.578 23.368 7.198  -1.122 2.636  H23  A1H5P 61 
A1H5P H24  H24 H  0 1 N N N N N N -11.017 -39.371 23.668 6.975  -4.496 0.885  H24  A1H5P 62 
A1H5P H25  H25 H  0 1 N N N N N N -12.324 -39.562 22.450 6.189  -5.030 -0.620 H25  A1H5P 63 
A1H5P H26  H26 H  0 1 N N N N N N -10.781 -40.461 22.260 7.519  -3.850 -0.682 H26  A1H5P 64 
# 
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 
A1H5P CL38 C1   SING N N 1  
A1H5P C1   C6   DOUB Y N 2  
A1H5P C1   C2   SING Y N 3  
A1H5P C6   C5   SING Y N 4  
A1H5P C2   C3   DOUB Y N 5  
A1H5P C5   CL37 SING N N 6  
A1H5P C5   C4   DOUB Y N 7  
A1H5P C3   C4   SING Y N 8  
A1H5P C3   N7   SING N N 9  
A1H5P C10  N7   SING N N 10 
A1H5P C10  C11  SING N N 11 
A1H5P N7   C8   SING N N 12 
A1H5P C8   C9   SING N N 13 
A1H5P C11  N12  SING N N 14 
A1H5P N12  C9   SING N N 15 
A1H5P N12  S13  SING N N 16 
A1H5P O16  S13  DOUB N N 17 
A1H5P S13  O15  DOUB N N 18 
A1H5P S13  C14  SING N N 19 
A1H5P C14  C17  DOUB Y N 20 
A1H5P C14  C20  SING Y N 21 
A1H5P C17  C18  SING Y N 22 
A1H5P C20  C21  DOUB Y N 23 
A1H5P C18  C19  DOUB Y N 24 
A1H5P C21  C19  SING Y N 25 
A1H5P C19  N22  SING N N 26 
A1H5P N22  C23  SING N N 27 
A1H5P C23  O24  DOUB N N 28 
A1H5P C23  C25  SING N N 29 
A1H5P C26  C27  DOUB Y N 30 
A1H5P C26  C25  SING Y N 31 
A1H5P C27  C28  SING Y N 32 
A1H5P C25  C30  DOUB Y N 33 
A1H5P O36  S33  DOUB N N 34 
A1H5P C28  C29  DOUB Y N 35 
A1H5P C30  C29  SING Y N 36 
A1H5P C30  N31  SING N N 37 
A1H5P S33  N31  SING N N 38 
A1H5P S33  O35  DOUB N N 39 
A1H5P S33  C34  SING N N 40 
A1H5P N31  C32  SING N N 41 
A1H5P C6   H1   SING N N 42 
A1H5P C8   H2   SING N N 43 
A1H5P C8   H3   SING N N 44 
A1H5P C10  H4   SING N N 45 
A1H5P C10  H5   SING N N 46 
A1H5P C2   H6   SING N N 47 
A1H5P C9   H7   SING N N 48 
A1H5P C9   H8   SING N N 49 
A1H5P C4   H9   SING N N 50 
A1H5P C11  H10  SING N N 51 
A1H5P C11  H11  SING N N 52 
A1H5P C17  H12  SING N N 53 
A1H5P C18  H13  SING N N 54 
A1H5P C20  H14  SING N N 55 
A1H5P C21  H15  SING N N 56 
A1H5P N22  H16  SING N N 57 
A1H5P C26  H17  SING N N 58 
A1H5P C27  H18  SING N N 59 
A1H5P C28  H19  SING N N 60 
A1H5P C29  H20  SING N N 61 
A1H5P C32  H21  SING N N 62 
A1H5P C32  H22  SING N N 63 
A1H5P C32  H23  SING N N 64 
A1H5P C34  H24  SING N N 65 
A1H5P C34  H25  SING N N 66 
A1H5P C34  H26  SING N N 67 
# 
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 
A1H5P InChI            InChI                1.06  "InChI=1S/C25H26Cl2N4O5S2/c1-29(37(2,33)34)24-6-4-3-5-23(24)25(32)28-20-7-9-22(10-8-20)38(35,36)31-13-11-30(12-14-31)21-16-18(26)15-19(27)17-21/h3-10,15-17H,11-14H2,1-2H3,(H,28,32)" 
A1H5P InChIKey         InChI                1.06  TYKCMUORLPNJOQ-UHFFFAOYSA-N                                                                                                                                                           
A1H5P SMILES_CANONICAL CACTVS               3.385 "CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4)[S](C)(=O)=O"                                                                                                       
A1H5P SMILES           CACTVS               3.385 "CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cc(Cl)cc(Cl)c4)[S](C)(=O)=O"                                                                                                       
A1H5P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)Cl)S(=O)(=O)C"                                                                                                           
A1H5P SMILES           "OpenEye OEToolkits" 2.0.7 "CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4cc(cc(c4)Cl)Cl)S(=O)(=O)C"                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1H5P 
_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]-2-[methyl(methylsulfonyl)amino]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 
A1H5P "Create component" 2024-03-04 PDBE 
A1H5P "Initial release"  2024-09-18 RCSB 
# 
