data_A1JB0
# 
_chem_comp.id                                    A1JB0 
_chem_comp.name                                  "4-[4-[[7-(azetidin-1-yl)-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                               "C19 H21 N5 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         HIINGPSSMGMGTI-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                        495.529 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JB0 
_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        9R3L 
_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 
A1JB0 N4  N1  N 0 1 Y N N N N N 8.281  -8.784  -14.673 -2.034 -0.070 2.186  N4  A1JB0 1  
A1JB0 C9  C1  C 0 1 Y N N N N N 11.854 -7.895  -15.433 -3.452 -1.194 -1.026 C9  A1JB0 2  
A1JB0 C1  C2  C 0 1 Y N N N N N 8.843  -15.241 -20.627 3.884  1.287  -1.607 C1  A1JB0 3  
A1JB0 C2  C3  C 0 1 Y N N N N N 8.955  -16.620 -20.565 3.657  2.648  -1.690 C2  A1JB0 4  
A1JB0 C3  C4  C 0 1 Y N N N N N 10.205 -17.229 -20.615 3.585  3.410  -0.535 C3  A1JB0 5  
A1JB0 N3  N2  N 0 1 Y N N N N N 8.014  -6.591  -14.674 -3.474 1.405  2.095  N3  A1JB0 6  
A1JB0 C8  C5  C 0 1 Y N N N N N 10.784 -8.741  -15.177 -2.584 -1.273 0.013  C8  A1JB0 7  
A1JB0 N2  N3  N 0 1 N N N N N N 10.279 -4.555  -15.046 -5.573 1.720  -0.260 N2  A1JB0 8  
A1JB0 N1  N4  N 0 1 N N N N N N 10.694 -10.931 -16.776 0.112  -1.818 -0.056 N1  A1JB0 9  
A1JB0 C7  C6  C 0 1 N N N N N N 11.809 -11.191 -17.710 0.730  -1.566 -1.365 C7  A1JB0 10 
A1JB0 O1  O1  O 0 1 N N N N N N 10.274 -18.589 -20.574 3.362  4.749  -0.616 O1  A1JB0 11 
A1JB0 C4  C7  C 0 1 Y N N N N N 11.359 -16.437 -20.734 3.742  2.803  0.707  C4  A1JB0 12 
A1JB0 C5  C8  C 0 1 Y N N N N N 11.249 -15.057 -20.802 3.969  1.438  0.783  C5  A1JB0 13 
A1JB0 C6  C9  C 0 1 N N N N N N 11.285 -11.165 -19.133 2.125  -2.204 -1.380 C6  A1JB0 14 
A1JB0 O6  O2  O 0 1 N N N N N N 8.503  -12.367 -21.034 4.874  -1.440 -1.524 O6  A1JB0 15 
A1JB0 S   S1  S 0 1 N N N N N N 9.867  -12.714 -20.780 4.322  -1.053 -0.274 S   A1JB0 16 
A1JB0 O   O3  O 0 1 N N N N N N 10.893 -12.220 -21.642 4.975  -1.281 0.968  O   A1JB0 17 
A1JB0 C   C10 C 0 1 Y N N N N N 9.992  -14.470 -20.741 4.034  0.682  -0.373 C   A1JB0 18 
A1JB0 O2  O4  O 0 1 N N N N N N 12.591 -17.005 -20.802 3.673  3.546  1.843  O2  A1JB0 19 
A1JB0 N   N5  N 0 1 N N N N N N 10.221 -12.178 -19.271 2.843  -1.791 -0.167 N   A1JB0 20 
A1JB0 C18 C11 C 0 1 N N N N N N 9.089  -11.920 -18.359 2.226  -2.042 1.143  C18 A1JB0 21 
A1JB0 C17 C12 C 0 1 N N N N N N 9.590  -11.904 -16.914 0.831  -1.405 1.158  C17 A1JB0 22 
A1JB0 S1  S2  S 0 1 N N N N N N 11.100 -10.481 -15.255 -1.370 -2.549 0.051  S1  A1JB0 23 
A1JB0 O4  O5  O 0 1 N N N N N N 12.507 -10.690 -15.112 -1.439 -3.131 1.345  O4  A1JB0 24 
A1JB0 O5  O6  O 0 1 N N N N N N 10.188 -11.129 -14.366 -1.536 -3.296 -1.147 O5  A1JB0 25 
A1JB0 C16 C13 C 0 1 Y N N N N N 9.501  -8.228  -14.915 -2.651 -0.336 1.060  C16 A1JB0 26 
A1JB0 O3  O7  O 0 1 Y N N N N N 7.412  -7.768  -14.537 -2.546 0.905  2.699  O3  A1JB0 27 
A1JB0 C15 C14 C 0 1 Y N N N N N 9.339  -6.814  -14.914 -3.686 0.727  0.998  C15 A1JB0 28 
A1JB0 C11 C15 C 0 1 Y N N N N N 10.438 -5.955  -15.158 -4.585 0.748  -0.150 C11 A1JB0 29 
A1JB0 C10 C16 C 0 1 Y N N N N N 11.680 -6.524  -15.430 -4.436 -0.207 -1.114 C10 A1JB0 30 
A1JB0 C14 C17 C 0 1 N N N N N N 11.285 -3.557  -14.676 -6.838 1.136  -0.743 C14 A1JB0 31 
A1JB0 C13 C18 C 0 1 N N N N N N 10.196 -2.836  -13.873 -7.006 2.375  -1.633 C13 A1JB0 32 
A1JB0 C12 C19 C 0 1 N N N N N N 9.163  -3.786  -14.494 -5.475 2.431  -1.548 C12 A1JB0 33 
A1JB0 H9  H1  H 0 1 N N N N N N 12.830 -8.311  -15.636 -3.379 -1.925 -1.818 H9  A1JB0 34 
A1JB0 H   H2  H 0 1 N N N N N N 7.872  -14.770 -20.587 3.940  0.694  -2.508 H   A1JB0 35 
A1JB0 H1  H3  H 0 1 N N N N N N 8.066  -17.227 -20.477 3.536  3.118  -2.655 H1  A1JB0 36 
A1JB0 H8  H4  H 0 1 N N N N N N 12.245 -12.178 -17.497 0.117  -2.009 -2.150 H8  A1JB0 37 
A1JB0 H7  H5  H 0 1 N N N N N N 12.580 -10.416 -17.588 0.814  -0.492 -1.529 H7  A1JB0 38 
A1JB0 H2  H6  H 0 1 N N N N N N 11.183 -18.862 -20.616 2.426  4.994  -0.599 H2  A1JB0 39 
A1JB0 H4  H7  H 0 1 N N N N N N 12.133 -14.444 -20.901 4.091  0.964  1.746  H4  A1JB0 40 
A1JB0 H5  H8  H 0 1 N N N N N N 12.104 -11.392 -19.832 2.030  -3.290 -1.397 H5  A1JB0 41 
A1JB0 H6  H9  H 0 1 N N N N N N 10.877 -10.168 -19.358 2.670  -1.871 -2.263 H6  A1JB0 42 
A1JB0 H3  H10 H 0 1 N N N N N N 13.250 -16.325 -20.879 2.782  3.619  2.212  H3  A1JB0 43 
A1JB0 H20 H11 H 0 1 N N N N N N 8.336  -12.713 -18.477 2.138  -3.117 1.305  H20 A1JB0 44 
A1JB0 H19 H12 H 0 1 N N N N N N 8.638  -10.946 -18.601 2.841  -1.602 1.928  H19 A1JB0 45 
A1JB0 H17 H13 H 0 1 N N N N N N 9.951  -12.907 -16.642 0.925  -0.319 1.174  H17 A1JB0 46 
A1JB0 H18 H14 H 0 1 N N N N N N 8.765  -11.617 -16.245 0.285  -1.740 2.039  H18 A1JB0 47 
A1JB0 H10 H15 H 0 1 N N N N N N 12.522 -5.882  -15.642 -5.096 -0.198 -1.969 H10 A1JB0 48 
A1JB0 H16 H16 H 0 1 N N N N N N 11.688 -2.979  -15.521 -6.703 0.212  -1.305 H16 A1JB0 49 
A1JB0 H15 H17 H 0 1 N N N N N N 12.116 -3.948  -14.070 -7.600 1.050  0.032  H15 A1JB0 50 
A1JB0 H13 H18 H 0 1 N N N N N N 10.059 -1.778  -14.141 -7.391 2.159  -2.630 H13 A1JB0 51 
A1JB0 H14 H19 H 0 1 N N N N N N 10.300 -2.928  -12.782 -7.514 3.208  -1.147 H14 A1JB0 52 
A1JB0 H11 H20 H 0 1 N N N N N N 8.511  -3.322  -15.248 -5.082 3.443  -1.457 H11 A1JB0 53 
A1JB0 H12 H21 H 0 1 N N N N N N 8.548  -4.333  -13.764 -4.976 1.852  -2.326 H12 A1JB0 54 
# 
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 
A1JB0 O   S   DOUB N N 1  
A1JB0 C   S   SING N N 2  
A1JB0 C   C1  DOUB Y N 3  
A1JB0 C1  C2  SING Y N 4  
A1JB0 C2  C3  DOUB Y N 5  
A1JB0 O1  C3  SING N N 6  
A1JB0 C3  C4  SING Y N 7  
A1JB0 O2  C4  SING N N 8  
A1JB0 C4  C5  DOUB Y N 9  
A1JB0 C5  C   SING Y N 10 
A1JB0 N   S   SING N N 11 
A1JB0 N   C6  SING N N 12 
A1JB0 C6  C7  SING N N 13 
A1JB0 C7  N1  SING N N 14 
A1JB0 S1  N1  SING N N 15 
A1JB0 C8  S1  SING N N 16 
A1JB0 C8  C9  DOUB Y N 17 
A1JB0 C9  C10 SING Y N 18 
A1JB0 C10 C11 DOUB Y N 19 
A1JB0 N2  C11 SING N N 20 
A1JB0 N2  C12 SING N N 21 
A1JB0 C12 C13 SING N N 22 
A1JB0 C13 C14 SING N N 23 
A1JB0 C14 N2  SING N N 24 
A1JB0 C11 C15 SING Y N 25 
A1JB0 C15 N3  DOUB Y N 26 
A1JB0 N3  O3  SING Y N 27 
A1JB0 O3  N4  SING Y N 28 
A1JB0 N4  C16 DOUB Y N 29 
A1JB0 C15 C16 SING Y N 30 
A1JB0 C16 C8  SING Y N 31 
A1JB0 O4  S1  DOUB N N 32 
A1JB0 O5  S1  DOUB N N 33 
A1JB0 N1  C17 SING N N 34 
A1JB0 C17 C18 SING N N 35 
A1JB0 C18 N   SING N N 36 
A1JB0 S   O6  DOUB N N 37 
A1JB0 C9  H9  SING N N 38 
A1JB0 C1  H   SING N N 39 
A1JB0 C2  H1  SING N N 40 
A1JB0 C7  H8  SING N N 41 
A1JB0 C7  H7  SING N N 42 
A1JB0 O1  H2  SING N N 43 
A1JB0 C5  H4  SING N N 44 
A1JB0 C6  H5  SING N N 45 
A1JB0 C6  H6  SING N N 46 
A1JB0 O2  H3  SING N N 47 
A1JB0 C18 H20 SING N N 48 
A1JB0 C18 H19 SING N N 49 
A1JB0 C17 H17 SING N N 50 
A1JB0 C17 H18 SING N N 51 
A1JB0 C10 H10 SING N N 52 
A1JB0 C14 H16 SING N N 53 
A1JB0 C14 H15 SING N N 54 
A1JB0 C13 H13 SING N N 55 
A1JB0 C13 H14 SING N N 56 
A1JB0 C12 H11 SING N N 57 
A1JB0 C12 H12 SING N N 58 
# 
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 
A1JB0 InChI            InChI                1.06  "InChI=1S/C19H21N5O7S2/c25-15-4-2-13(12-16(15)26)32(27,28)23-8-10-24(11-9-23)33(29,30)17-5-3-14(22-6-1-7-22)18-19(17)21-31-20-18/h2-5,12,25-26H,1,6-11H2" 
A1JB0 InChIKey         InChI                1.06  HIINGPSSMGMGTI-UHFFFAOYSA-N                                                                                                                               
A1JB0 SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1O)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(N4CCC4)c5nonc35"                                                                                       
A1JB0 SMILES           CACTVS               3.385 "Oc1ccc(cc1O)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(N4CCC4)c5nonc35"                                                                                       
A1JB0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c4c3non4)N5CCC5)O)O"                                                                                         
A1JB0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c4c3non4)N5CCC5)O)O"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1JB0 
_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-(azetidin-1-yl)-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 
A1JB0 "Create component" 2025-05-07 PDBE 
A1JB0 "Modify synonyms"  2025-05-07 PDBE 
A1JB0 "Initial release"  2025-08-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JB0 
_pdbx_chem_comp_synonyms.name         HIINGPSSMGMGTI-UHFFFAOYSA-N 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
