data_A1JB2
# 
_chem_comp.id                                    A1JB2 
_chem_comp.name                                  "4-[4-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]piperazin-1-yl]sulfonyl-5-pyridin-3-yl-benzene-1,2-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 N6 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DEHSUWFLXFTDPH-UHFFFAOYSA-N 
_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                        560.603 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JB2 
_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        9R3I 
_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 
A1JB2 C1  C1  C 0 1 Y N N N N N -14.293 55.471 24.283 -4.140 -1.165 -0.047 C1  A1JB2 1  
A1JB2 C2  C2  C 0 1 Y N N N N N -12.833 55.702 24.121 -5.217 -0.181 -0.322 C2  A1JB2 2  
A1JB2 C3  C3  C 0 1 Y N N N N N -12.005 55.856 25.231 -5.959 -0.254 -1.504 C3  A1JB2 3  
A1JB2 C8  C4  C 0 1 Y N N N N N -16.491 56.468 24.500 -3.421 -3.442 0.219  C8  A1JB2 4  
A1JB2 C4  C5  C 0 1 Y N N N N N -10.628 55.819 25.085 -6.952 0.687  -1.714 C4  A1JB2 5  
A1JB2 C5  C6  C 0 1 Y N N N N N -10.110 55.631 23.814 -7.176 1.660  -0.757 C5  A1JB2 6  
A1JB2 C6  C7  C 0 1 Y N N N N N -12.201 55.566 22.883 -5.508 0.826  0.596  C6  A1JB2 7  
A1JB2 C7  C8  C 0 1 Y N N N N N -15.117 56.593 24.395 -4.427 -2.529 -0.038 C7  A1JB2 8  
A1JB2 C10 C9  C 0 1 Y N N N N N -16.287 54.069 24.367 -1.839 -1.642 0.449  C10 A1JB2 9  
A1JB2 O6  O1  O 0 1 N N N N N N -12.588 53.014 24.085 -2.849 1.494  1.467  O6  A1JB2 10 
A1JB2 S   S1  S 0 1 N N N N N N -13.952 52.705 24.380 -2.477 0.998  0.189  S   A1JB2 11 
A1JB2 O   O2  O 0 1 N N N N N N -14.644 51.729 23.601 -3.002 1.512  -1.028 O   A1JB2 12 
A1JB2 N1  N1  N 0 1 N N N N N N -13.988 52.183 25.926 -0.831 1.151  0.089  N1  A1JB2 13 
A1JB2 C22 C10 C 0 1 N N N N N N -12.849 52.539 26.797 -0.000 1.099  1.300  C22 A1JB2 14 
A1JB2 C21 C11 C 0 1 N N N N N N -13.271 52.392 28.257 0.855  2.371  1.363  C21 A1JB2 15 
A1JB2 N2  N2  N 0 1 N N N N N N -13.772 51.020 28.484 1.511  2.560  0.061  N2  A1JB2 16 
A1JB2 S1  S2  S 0 1 N N N N N N -13.842 50.499 30.032 3.157  2.711  -0.038 S1  A1JB2 17 
A1JB2 O4  O3  O 0 1 N N N N N N -14.874 49.511 30.092 3.424  3.407  -1.249 O4  A1JB2 18 
A1JB2 O5  O4  O 0 1 N N N N N N -13.919 51.664 30.859 3.596  3.168  1.233  O5  A1JB2 19 
A1JB2 C13 C12 C 0 1 Y N N N N N -12.290 49.695 30.364 3.819  1.091  -0.240 C13 A1JB2 20 
A1JB2 C20 C13 C 0 1 Y N N N N N -12.036 48.385 29.929 3.678  0.142  0.789  C20 A1JB2 21 
A1JB2 N5  N3  N 0 1 Y N N N N N -12.776 47.464 29.293 3.155  0.058  1.988  N5  A1JB2 22 
A1JB2 O3  O5  O 0 1 Y N N N N N -11.995 46.396 29.129 3.345  -1.059 2.427  O3  A1JB2 23 
A1JB2 N4  N4  N 0 1 Y N N N N N -10.794 46.595 29.629 3.947  -1.826 1.702  N4  A1JB2 24 
A1JB2 C19 C14 C 0 1 Y N N N N N -10.754 47.835 30.159 4.246  -1.215 0.587  C19 A1JB2 25 
A1JB2 C16 C15 C 0 1 Y N N N N N -9.761  48.572 30.837 4.925  -1.498 -0.672 C16 A1JB2 26 
A1JB2 N3  N5  N 0 1 N N N N N N -8.491  47.940 31.121 5.476  -2.752 -0.916 N3  A1JB2 27 
A1JB2 C18 C16 C 0 1 N N N N N N -7.261  48.665 30.868 4.867  -3.374 -2.098 C18 A1JB2 28 
A1JB2 C17 C17 C 0 1 N N N N N N -8.349  46.492 31.058 6.936  -2.666 -1.059 C17 A1JB2 29 
A1JB2 C15 C18 C 0 1 Y N N N N N -10.061 49.867 31.265 5.008  -0.507 -1.608 C15 A1JB2 30 
A1JB2 C14 C19 C 0 1 Y N N N N N -11.309 50.424 31.028 4.459  0.759  -1.388 C14 A1JB2 31 
A1JB2 C12 C20 C 0 1 N N N N N N -14.904 50.672 27.602 0.680  2.611  -1.150 C12 A1JB2 32 
A1JB2 C11 C21 C 0 1 N N N N N N -14.461 50.804 26.158 -0.174 1.334  -1.213 C11 A1JB2 33 
A1JB2 C   C22 C 0 1 Y N N N N N -14.905 54.203 24.310 -2.841 -0.726 0.199  C   A1JB2 34 
A1JB2 C9  C23 C 0 1 Y N N N N N -17.082 55.198 24.456 -2.124 -2.998 0.469  C9  A1JB2 35 
A1JB2 O2  O6  O 0 1 N N N N N N -18.430 55.039 24.494 -1.136 -3.896 0.721  O2  A1JB2 36 
A1JB2 O1  O7  O 0 1 N N N N N N -17.245 57.583 24.696 -3.699 -4.773 0.239  O1  A1JB2 37 
A1JB2 N   N6  N 0 1 Y N N N N N -10.873 55.515 22.717 -6.459 1.703  0.349  N   A1JB2 38 
A1JB2 H   H1  H 0 1 N N N N N N -12.438 56.005 26.209 -5.762 -1.024 -2.235 H   A1JB2 39 
A1JB2 H1  H2  H 0 1 N N N N N N -9.976  55.934 25.938 -7.545 0.663  -2.616 H1  A1JB2 40 
A1JB2 H2  H3  H 0 1 N N N N N N -9.037  55.575 23.701 -7.950 2.396  -0.918 H2  A1JB2 41 
A1JB2 H3  H4  H 0 1 N N N N N N -12.823 55.498 22.003 -4.945 0.891  1.515  H3  A1JB2 42 
A1JB2 H4  H5  H 0 1 N N N N N N -14.673 57.578 24.400 -5.432 -2.872 -0.231 H4  A1JB2 43 
A1JB2 H7  H6  H 0 1 N N N N N N -16.738 53.088 24.342 -0.832 -1.300 0.638  H7  A1JB2 44 
A1JB2 H22 H7  H 0 1 N N N N N N -12.548 53.579 26.603 -0.640 1.045  2.181  H22 A1JB2 45 
A1JB2 H23 H8  H 0 1 N N N N N N -12.003 51.868 26.589 0.646  0.222  1.264  H23 A1JB2 46 
A1JB2 H20 H9  H 0 1 N N N N N N -14.067 53.116 28.484 0.219  3.229  1.580  H20 A1JB2 47 
A1JB2 H21 H10 H 0 1 N N N N N N -12.406 52.580 28.910 1.608  2.267  2.144  H21 A1JB2 48 
A1JB2 H19 H11 H 0 1 N N N N N N -6.401  48.035 31.140 5.037  -2.742 -2.970 H19 A1JB2 49 
A1JB2 H17 H12 H 0 1 N N N N N N -7.202  48.925 29.801 5.316  -4.353 -2.266 H17 A1JB2 50 
A1JB2 H18 H13 H 0 1 N N N N N N -7.247  49.585 31.471 3.795  -3.489 -1.937 H18 A1JB2 51 
A1JB2 H14 H14 H 0 1 N N N N N N -7.314  46.213 31.306 7.368  -2.266 -0.142 H14 A1JB2 52 
A1JB2 H15 H15 H 0 1 N N N N N N -9.037  46.025 31.778 7.341  -3.660 -1.248 H15 A1JB2 53 
A1JB2 H16 H16 H 0 1 N N N N N N -8.589  46.144 30.043 7.181  -2.009 -1.893 H16 A1JB2 54 
A1JB2 H13 H17 H 0 1 N N N N N N -9.311  50.443 31.788 5.509  -0.707 -2.543 H13 A1JB2 55 
A1JB2 H12 H18 H 0 1 N N N N N N -11.520 51.429 31.361 4.550  1.504  -2.164 H12 A1JB2 56 
A1JB2 H10 H19 H 0 1 N N N N N N -15.745 51.355 27.794 0.032  3.487  -1.112 H10 A1JB2 57 
A1JB2 H11 H20 H 0 1 N N N N N N -15.220 49.637 27.798 1.321  2.668  -2.030 H11 A1JB2 58 
A1JB2 H8  H21 H 0 1 N N N N N N -15.308 50.587 25.491 0.462  0.475  -1.426 H8  A1JB2 59 
A1JB2 H9  H22 H 0 1 N N N N N N -13.645 50.095 25.956 -0.929 1.435  -1.992 H9  A1JB2 60 
A1JB2 H6  H23 H 0 1 N N N N N N -18.641 54.114 24.454 -0.668 -4.200 -0.069 H6  A1JB2 61 
A1JB2 H5  H24 H 0 1 N N N N N N -18.162 57.341 24.748 -3.964 -5.107 1.107  H5  A1JB2 62 
# 
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 
A1JB2 O   S   DOUB N N 1  
A1JB2 C   S   SING N N 2  
A1JB2 C   C1  DOUB Y N 3  
A1JB2 C2  C1  SING N N 4  
A1JB2 C2  C3  DOUB Y N 5  
A1JB2 C3  C4  SING Y N 6  
A1JB2 C4  C5  DOUB Y N 7  
A1JB2 C5  N   SING Y N 8  
A1JB2 N   C6  DOUB Y N 9  
A1JB2 C6  C2  SING Y N 10 
A1JB2 C1  C7  SING Y N 11 
A1JB2 C7  C8  DOUB Y N 12 
A1JB2 O1  C8  SING N N 13 
A1JB2 C8  C9  SING Y N 14 
A1JB2 O2  C9  SING N N 15 
A1JB2 C9  C10 DOUB Y N 16 
A1JB2 C10 C   SING Y N 17 
A1JB2 N1  S   SING N N 18 
A1JB2 N1  C11 SING N N 19 
A1JB2 C11 C12 SING N N 20 
A1JB2 C12 N2  SING N N 21 
A1JB2 S1  N2  SING N N 22 
A1JB2 C13 S1  SING N N 23 
A1JB2 C13 C14 DOUB Y N 24 
A1JB2 C14 C15 SING Y N 25 
A1JB2 C15 C16 DOUB Y N 26 
A1JB2 N3  C16 SING N N 27 
A1JB2 C17 N3  SING N N 28 
A1JB2 C18 N3  SING N N 29 
A1JB2 C16 C19 SING Y N 30 
A1JB2 C19 N4  DOUB Y N 31 
A1JB2 N4  O3  SING Y N 32 
A1JB2 O3  N5  SING Y N 33 
A1JB2 N5  C20 DOUB Y N 34 
A1JB2 C19 C20 SING Y N 35 
A1JB2 C20 C13 SING Y N 36 
A1JB2 O4  S1  DOUB N N 37 
A1JB2 O5  S1  DOUB N N 38 
A1JB2 N2  C21 SING N N 39 
A1JB2 C21 C22 SING N N 40 
A1JB2 C22 N1  SING N N 41 
A1JB2 S   O6  DOUB N N 42 
A1JB2 C3  H   SING N N 43 
A1JB2 C4  H1  SING N N 44 
A1JB2 C5  H2  SING N N 45 
A1JB2 C6  H3  SING N N 46 
A1JB2 C7  H4  SING N N 47 
A1JB2 C10 H7  SING N N 48 
A1JB2 C22 H22 SING N N 49 
A1JB2 C22 H23 SING N N 50 
A1JB2 C21 H20 SING N N 51 
A1JB2 C21 H21 SING N N 52 
A1JB2 C18 H19 SING N N 53 
A1JB2 C18 H17 SING N N 54 
A1JB2 C18 H18 SING N N 55 
A1JB2 C17 H14 SING N N 56 
A1JB2 C17 H15 SING N N 57 
A1JB2 C17 H16 SING N N 58 
A1JB2 C15 H13 SING N N 59 
A1JB2 C14 H12 SING N N 60 
A1JB2 C12 H10 SING N N 61 
A1JB2 C12 H11 SING N N 62 
A1JB2 C11 H8  SING N N 63 
A1JB2 C11 H9  SING N N 64 
A1JB2 O2  H6  SING N N 65 
A1JB2 O1  H5  SING N N 66 
# 
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 
A1JB2 InChI            InChI                1.06  "InChI=1S/C23H24N6O7S2/c1-27(2)17-5-6-20(23-22(17)25-36-26-23)37(32,33)28-8-10-29(11-9-28)38(34,35)21-13-19(31)18(30)12-16(21)15-4-3-7-24-14-15/h3-7,12-14,30-31H,8-11H2,1-2H3" 
A1JB2 InChIKey         InChI                1.06  DEHSUWFLXFTDPH-UHFFFAOYSA-N                                                                                                                                                     
A1JB2 SMILES_CANONICAL CACTVS               3.385 "CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4cc(O)c(O)cc4c5cccnc5"                                                                                                    
A1JB2 SMILES           CACTVS               3.385 "CN(C)c1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4cc(O)c(O)cc4c5cccnc5"                                                                                                    
A1JB2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc(c2c1non2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4cc(c(cc4c5cccnc5)O)O"                                                                                                        
A1JB2 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)c1ccc(c2c1non2)S(=O)(=O)N3CCN(CC3)S(=O)(=O)c4cc(c(cc4c5cccnc5)O)O"                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1JB2 
_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]sulfonyl-5-pyridin-3-yl-benzene-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 
A1JB2 "Create component" 2025-05-07 PDBE 
A1JB2 "Initial release"  2025-08-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JB2 
_pdbx_chem_comp_synonyms.name         DEHSUWFLXFTDPH-UHFFFAOYSA-N 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
