data_A1JBW
# 
_chem_comp.id                                    A1JBW 
_chem_comp.name                                  "4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 N5 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-07 
_chem_comp.pdbx_modified_date                    2025-08-08 
_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                        483.519 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JBW 
_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        9R3O 
_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 
A1JBW C1  C1  C 0 1 Y N N N N N 20.821 -44.598 30.287 3.646  0.983  -1.184 C1  A1JBW 1  
A1JBW C2  C2  C 0 1 Y N N N N N 21.654 -44.944 31.336 4.572  -0.048 -1.357 C2  A1JBW 2  
A1JBW C3  C3  C 0 1 Y N N N N N 22.894 -44.339 31.507 4.709  -1.052 -0.441 C3  A1JBW 3  
A1JBW C4  C4  C 0 1 N N N N N N 24.853 -44.028 32.998 5.362  -2.803 -1.878 C4  A1JBW 4  
A1JBW C5  C5  C 0 1 N N N N N N 24.315 -46.197 32.021 7.008  -1.538 -0.632 C5  A1JBW 5  
A1JBW C6  C6  C 0 1 Y N N N N N 23.265 -43.283 30.642 3.862  -1.035 0.745  C6  A1JBW 6  
A1JBW C7  C7  C 0 1 Y N N N N N 22.410 -42.913 29.551 2.888  0.076  0.897  C7  A1JBW 7  
A1JBW N1  N1  N 0 1 Y N N N N N 24.296 -42.397 30.593 3.661  -1.749 1.821  N1  A1JBW 8  
A1JBW O1  O1  O 0 1 Y N N N N N 24.096 -41.566 29.575 2.787  -1.228 2.486  O1  A1JBW 9  
A1JBW C8  C8  C 0 1 N N N N N N 17.748 -42.902 29.291 -0.515 1.600  -1.332 C8  A1JBW 10 
A1JBW C9  C9  C 0 1 N N N N N N 16.911 -41.902 30.103 -1.870 2.315  -1.258 C9  A1JBW 11 
A1JBW C10 C10 C 0 1 Y N N N N N 14.083 -39.775 28.643 -3.904 -0.506 -0.311 C10 A1JBW 12 
A1JBW C11 C11 C 0 1 Y N N N N N 13.057 -40.701 28.798 -3.838 -1.322 0.803  C11 A1JBW 13 
A1JBW C12 C12 C 0 1 Y N N N N N 12.025 -40.737 27.874 -3.695 -2.692 0.652  C12 A1JBW 14 
A1JBW C13 C13 C 0 1 Y N N N N N 12.050 -39.877 26.762 -3.618 -3.243 -0.624 C13 A1JBW 15 
A1JBW C14 C14 C 0 1 Y N N N N N 13.092 -38.959 26.625 -3.685 -2.420 -1.736 C14 A1JBW 16 
A1JBW C15 C15 C 0 1 Y N N N N N 14.099 -38.894 27.570 -3.833 -1.055 -1.578 C15 A1JBW 17 
A1JBW O2  O2  O 0 1 N N N N N N 10.952 -41.542 28.107 -3.630 -3.496 1.747  O2  A1JBW 18 
A1JBW N2  N2  N 0 1 Y N N N N N 22.965 -41.854 28.923 2.306  -0.206 2.037  N2  A1JBW 19 
A1JBW C16 C16 C 0 1 N N N N N N 17.771 -40.078 28.711 -1.881 2.033  1.257  C16 A1JBW 20 
A1JBW C17 C17 C 0 1 N N N N N N 18.521 -41.075 27.857 -0.526 1.318  1.183  C17 A1JBW 21 
A1JBW O3  O3  O 0 1 N N N N N N 11.024 -39.897 25.867 -3.478 -4.587 -0.778 O3  A1JBW 22 
A1JBW N3  N3  N 0 1 N N N N N N 18.915 -42.226 28.691 0.167  1.751  -0.038 N3  A1JBW 23 
A1JBW O6  O4  O 0 1 N N N N N N 20.772 -42.513 27.073 1.850  3.191  -1.127 O6  A1JBW 24 
A1JBW S   S1  S 0 1 N N N N N N 20.059 -43.239 28.076 1.690  2.397  0.041  S   A1JBW 25 
A1JBW O   O5  O 0 1 N N N N N N 19.398 -44.459 27.737 1.839  2.912  1.357  O   A1JBW 26 
A1JBW C   C18 C 0 1 Y N N N N N 21.197 -43.608 29.386 2.831  1.062  -0.104 C   A1JBW 27 
A1JBW N   N4  N 0 1 N N N N N N 23.838 -44.883 32.411 5.638  -2.068 -0.636 N   A1JBW 28 
A1JBW N4  N5  N 0 1 N N N N N N 16.573 -40.730 29.268 -2.563 1.882  -0.037 N4  A1JBW 29 
A1JBW S1  S2  S 0 1 N N N N N N 15.393 -39.736 29.823 -4.086 1.235  -0.116 S1  A1JBW 30 
A1JBW O4  O6  O 0 1 N N N N N N 15.935 -38.413 29.835 -4.663 1.716  -1.322 O4  A1JBW 31 
A1JBW O5  O7  O 0 1 N N N N N N 14.915 -40.317 31.038 -4.674 1.437  1.161  O5  A1JBW 32 
A1JBW H   H1  H 0 1 N N N N N N 19.872 -45.100 30.167 3.579  1.751  -1.941 H   A1JBW 33 
A1JBW H1  H2  H 0 1 N N N N N N 21.334 -45.700 32.037 5.195  -0.052 -2.239 H1  A1JBW 34 
A1JBW H4  H3  H 0 1 N N N N N N 25.490 -44.622 33.669 6.060  -3.636 -1.970 H4  A1JBW 35 
A1JBW H2  H4  H 0 1 N N N N N N 25.470 -43.590 32.199 4.342  -3.185 -1.855 H2  A1JBW 36 
A1JBW H3  H5  H 0 1 N N N N N N 24.368 -43.223 33.570 5.480  -2.134 -2.730 H3  A1JBW 37 
A1JBW H6  H6  H 0 1 N N N N N N 25.042 -46.559 32.763 7.117  -0.807 -1.433 H6  A1JBW 38 
A1JBW H7  H7  H 0 1 N N N N N N 23.466 -46.895 31.969 7.210  -1.059 0.326  H7  A1JBW 39 
A1JBW H5  H8  H 0 1 N N N N N N 24.799 -46.134 31.035 7.714  -2.354 -0.786 H5  A1JBW 40 
A1JBW H8  H9  H 0 1 N N N N N N 17.126 -43.330 28.491 -0.670 0.542  -1.542 H8  A1JBW 41 
A1JBW H9  H10 H 0 1 N N N N N N 18.097 -43.707 29.955 0.091  2.045  -2.122 H9  A1JBW 42 
A1JBW H10 H11 H 0 1 N N N N N N 15.984 -42.390 30.438 -1.713 3.393  -1.227 H10 A1JBW 43 
A1JBW H11 H12 H 0 1 N N N N N N 17.488 -41.571 30.979 -2.469 2.055  -2.131 H11 A1JBW 44 
A1JBW H12 H13 H 0 1 N N N N N N 13.065 -41.387 29.632 -3.897 -0.891 1.792  H12 A1JBW 45 
A1JBW H15 H14 H 0 1 N N N N N N 13.112 -38.294 25.774 -3.625 -2.846 -2.727 H15 A1JBW 46 
A1JBW H16 H15 H 0 1 N N N N N N 14.890 -38.165 27.475 -3.885 -0.414 -2.446 H16 A1JBW 47 
A1JBW H13 H16 H 0 1 N N N N N N 10.333 -41.460 27.391 -4.489 -3.818 2.050  H13 A1JBW 48 
A1JBW H17 H17 H 0 1 N N N N N N 17.470 -39.218 28.095 -2.488 1.586  2.044  H17 A1JBW 49 
A1JBW H18 H18 H 0 1 N N N N N N 18.419 -39.734 29.531 -1.726 3.090  1.470  H18 A1JBW 50 
A1JBW H19 H19 H 0 1 N N N N N N 17.873 -41.419 27.037 0.073  1.578  2.055  H19 A1JBW 51 
A1JBW H20 H20 H 0 1 N N N N N N 19.420 -40.599 27.438 -0.683 0.240  1.152  H20 A1JBW 52 
A1JBW H14 H21 H 0 1 N N N N N N 11.190 -39.263 25.180 -4.316 -5.066 -0.836 H14 A1JBW 53 
# 
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 
A1JBW O   S   DOUB N N 1  
A1JBW C   S   SING N N 2  
A1JBW C   C1  DOUB Y N 3  
A1JBW C1  C2  SING Y N 4  
A1JBW C2  C3  DOUB Y N 5  
A1JBW N   C3  SING N N 6  
A1JBW C4  N   SING N N 7  
A1JBW C5  N   SING N N 8  
A1JBW C3  C6  SING Y N 9  
A1JBW C6  N1  DOUB Y N 10 
A1JBW N1  O1  SING Y N 11 
A1JBW O1  N2  SING Y N 12 
A1JBW N2  C7  DOUB Y N 13 
A1JBW C6  C7  SING Y N 14 
A1JBW C7  C   SING Y N 15 
A1JBW N3  S   SING N N 16 
A1JBW N3  C8  SING N N 17 
A1JBW C8  C9  SING N N 18 
A1JBW C9  N4  SING N N 19 
A1JBW S1  N4  SING N N 20 
A1JBW C10 S1  SING N N 21 
A1JBW C10 C11 DOUB Y N 22 
A1JBW C11 C12 SING Y N 23 
A1JBW O2  C12 SING N N 24 
A1JBW C12 C13 DOUB Y N 25 
A1JBW O3  C13 SING N N 26 
A1JBW C13 C14 SING Y N 27 
A1JBW C14 C15 DOUB Y N 28 
A1JBW C15 C10 SING Y N 29 
A1JBW O4  S1  DOUB N N 30 
A1JBW O5  S1  DOUB N N 31 
A1JBW N4  C16 SING N N 32 
A1JBW C16 C17 SING N N 33 
A1JBW C17 N3  SING N N 34 
A1JBW S   O6  DOUB N N 35 
A1JBW C1  H   SING N N 36 
A1JBW C2  H1  SING N N 37 
A1JBW C4  H4  SING N N 38 
A1JBW C4  H2  SING N N 39 
A1JBW C4  H3  SING N N 40 
A1JBW C5  H6  SING N N 41 
A1JBW C5  H7  SING N N 42 
A1JBW C5  H5  SING N N 43 
A1JBW C8  H8  SING N N 44 
A1JBW C8  H9  SING N N 45 
A1JBW C9  H10 SING N N 46 
A1JBW C9  H11 SING N N 47 
A1JBW C11 H12 SING N N 48 
A1JBW C14 H15 SING N N 49 
A1JBW C15 H16 SING N N 50 
A1JBW O2  H13 SING N N 51 
A1JBW C16 H17 SING N N 52 
A1JBW C16 H18 SING N N 53 
A1JBW C17 H19 SING N N 54 
A1JBW C17 H20 SING N N 55 
A1JBW O3  H14 SING N N 56 
# 
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 
A1JBW InChI            InChI                1.06  "InChI=1S/C18H21N5O7S2/c1-21(2)13-4-6-16(18-17(13)19-30-20-18)32(28,29)23-9-7-22(8-10-23)31(26,27)12-3-5-14(24)15(25)11-12/h3-6,11,24-25H,7-10H2,1-2H3" 
A1JBW InChIKey         InChI                1.06  KCVKYCDMYIAMQJ-UHFFFAOYSA-N                                                                                                                             
A1JBW SMILES_CANONICAL CACTVS               3.385 "CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4"                                                                                    
A1JBW SMILES           CACTVS               3.385 "CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4"                                                                                    
A1JBW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc(c2c1non2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4ccc(c(c4)O)O"                                                                                        
A1JBW SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc(c2c1non2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4ccc(c(c4)O)O"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1JBW 
_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        "4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonylbenzene-1,2-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JBW "Create component" 2025-05-07 PDBE 
A1JBW "Initial release"  2025-08-13 RCSB 
# 
