data_A1JB3
# 
_chem_comp.id                                    A1JB3 
_chem_comp.name                                  "4-[4-[(7-azanyl-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                               "C16 H17 N5 O7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BEHXKSOMSFVUBW-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                        455.465 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JB3 
_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        9R3H 
_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 
A1JB3 N1  N1  N 0 1 N N N N N N 17.381 -40.733 29.354 1.072  0.511  0.197  N1  A1JB3 1  
A1JB3 C1  C1  C 0 1 Y N N N N N 22.024 -43.944 30.467 -4.747 -1.283 0.787  C1  A1JB3 2  
A1JB3 C2  C2  C 0 1 Y N N N N N 23.064 -43.800 31.369 -5.957 -0.889 1.329  C2  A1JB3 3  
A1JB3 O1  O1  O 0 1 N N N N N N 25.066 -42.735 32.052 -7.854 0.545  1.291  O1  A1JB3 4  
A1JB3 C3  C3  C 0 1 Y N N N N N 24.074 -42.875 31.135 -6.664 0.157  0.759  C3  A1JB3 5  
A1JB3 N2  N2  N 0 1 N N N N N N 12.165 -39.207 25.698 7.522  -0.138 -1.497 N2  A1JB3 6  
A1JB3 C4  C4  C 0 1 Y N N N N N 24.044 -42.094 29.967 -6.154 0.810  -0.359 C4  A1JB3 7  
A1JB3 N3  N3  N 0 1 Y N N N N N 11.976 -41.217 27.943 5.680  -2.070 0.212  N3  A1JB3 8  
A1JB3 C5  C5  C 0 1 Y N N N N N 23.008 -42.239 29.060 -4.941 0.411  -0.897 C5  A1JB3 9  
A1JB3 C6  C6  C 0 1 N N N N N N 18.530 -42.904 29.527 -1.084 1.042  -0.814 C6  A1JB3 10 
A1JB3 C7  C7  C 0 1 N N N N N N 17.921 -41.736 30.296 0.434  1.001  -1.032 C7  A1JB3 11 
A1JB3 O2  O2  O 0 1 N N N N N N 25.028 -41.200 29.687 -6.844 1.837  -0.923 O2  A1JB3 12 
A1JB3 C8  C8  C 0 1 Y N N N N N 14.993 -39.527 28.775 3.798  0.888  0.248  C8  A1JB3 13 
A1JB3 C9  C9  C 0 1 Y N N N N N 15.110 -38.542 27.804 4.538  1.766  -0.474 C9  A1JB3 14 
A1JB3 C10 C10 C 0 1 Y N N N N N 14.162 -38.435 26.802 5.764  1.426  -1.048 C10 A1JB3 15 
A1JB3 C11 C11 C 0 1 Y N N N N N 13.066 -39.304 26.725 6.299  0.176  -0.915 C11 A1JB3 16 
A1JB3 C12 C12 C 0 1 Y N N N N N 12.932 -40.283 27.734 5.559  -0.822 -0.152 C12 A1JB3 17 
A1JB3 C13 C13 C 0 1 Y N N N N N 13.898 -40.410 28.774 4.258  -0.426 0.445  C13 A1JB3 18 
A1JB3 C14 C14 C 0 1 N N N N N N 18.343 -40.263 28.328 0.643  -0.780 0.752  C14 A1JB3 19 
A1JB3 C15 C15 C 0 1 N N N N N N 19.693 -40.947 28.520 -0.874 -0.740 0.971  C15 A1JB3 20 
A1JB3 O3  O3  O 0 1 Y N N N N N 12.319 -41.895 29.038 4.709  -2.388 0.871  O3  A1JB3 21 
A1JB3 O4  O4  O 0 1 N N N N N N 16.982 -38.393 30.033 2.064  2.745  0.541  O4  A1JB3 22 
A1JB3 N4  N4  N 0 1 Y N N N N N 13.483 -41.431 29.568 3.871  -1.526 1.044  N4  A1JB3 23 
A1JB3 O6  O5  O 0 1 N N N N N N 21.223 -42.973 26.852 -2.500 -2.485 -0.603 O6  A1JB3 24 
A1JB3 S   S1  S 0 1 N N N N N N 20.735 -43.410 28.123 -2.695 -1.137 -1.005 S   A1JB3 25 
A1JB3 O   O6  O 0 1 N N N N N N 20.245 -44.745 28.272 -2.707 -0.725 -2.366 O   A1JB3 26 
A1JB3 C   C16 C 0 1 Y N N N N N 22.008 -43.168 29.315 -4.238 -0.631 -0.320 C   A1JB3 27 
A1JB3 N   N5  N 0 1 N N N N N N 19.497 -42.412 28.521 -1.513 -0.250 -0.259 N   A1JB3 28 
A1JB3 S1  S2  S 0 1 N N N N N N 16.311 -39.652 29.959 2.259  1.395  0.941  S1  A1JB3 29 
A1JB3 O5  O7  O 0 1 N N N N N N 15.756 -40.235 31.141 2.276  0.982  2.300  O5  A1JB3 30 
A1JB3 H   H1  H 0 1 N N N N N N 21.232 -44.653 30.657 -4.197 -2.098 1.233  H   A1JB3 31 
A1JB3 H1  H2  H 0 1 N N N N N N 23.091 -44.410 32.260 -6.351 -1.398 2.197  H1  A1JB3 32 
A1JB3 H2  H3  H 0 1 N N N N N N 25.679 -42.072 31.757 -7.776 1.229  1.971  H2  A1JB3 33 
A1JB3 H11 H4  H 0 1 N N N N N N 11.456 -39.904 25.809 8.005  0.533  -2.004 H11 A1JB3 34 
A1JB3 H12 H5  H 0 1 N N N N N N 11.745 -38.300 25.708 7.892  -1.029 -1.397 H12 A1JB3 35 
A1JB3 H4  H6  H 0 1 N N N N N N 22.978 -41.636 28.164 -4.543 0.916  -1.765 H4  A1JB3 36 
A1JB3 H6  H7  H 0 1 N N N N N N 17.729 -43.460 29.018 -1.331 1.841  -0.115 H6  A1JB3 37 
A1JB3 H5  H8  H 0 1 N N N N N N 19.048 -43.571 30.232 -1.586 1.219  -1.765 H5  A1JB3 38 
A1JB3 H8  H9  H 0 1 N N N N N N 17.108 -42.107 30.937 0.798  2.003  -1.259 H8  A1JB3 39 
A1JB3 H7  H10 H 0 1 N N N N N N 18.696 -41.268 30.921 0.666  0.329  -1.858 H7  A1JB3 40 
A1JB3 H3  H11 H 0 1 N N N N N N 24.839 -40.768 28.862 -6.622 2.706  -0.559 H3  A1JB3 41 
A1JB3 H9  H12 H 0 1 N N N N N N 15.944 -37.857 27.831 4.162  2.770  -0.610 H9  A1JB3 42 
A1JB3 H10 H13 H 0 1 N N N N N N 14.270 -37.660 26.058 6.305  2.172  -1.613 H10 A1JB3 43 
A1JB3 H13 H14 H 0 1 N N N N N N 17.953 -40.502 27.328 0.891  -1.579 0.053  H13 A1JB3 44 
A1JB3 H14 H15 H 0 1 N N N N N N 18.471 -39.174 28.421 1.145  -0.955 1.704  H14 A1JB3 45 
A1JB3 H16 H16 H 0 1 N N N N N N 20.368 -40.666 27.698 -1.238 -1.742 1.198  H16 A1JB3 46 
A1JB3 H15 H17 H 0 1 N N N N N N 20.132 -40.633 29.479 -1.107 -0.068 1.797  H15 A1JB3 47 
# 
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 
A1JB3 O   S   DOUB N N 1  
A1JB3 C   S   SING N N 2  
A1JB3 C   C1  DOUB Y N 3  
A1JB3 C1  C2  SING Y N 4  
A1JB3 C2  C3  DOUB Y N 5  
A1JB3 O1  C3  SING N N 6  
A1JB3 C3  C4  SING Y N 7  
A1JB3 O2  C4  SING N N 8  
A1JB3 C4  C5  DOUB Y N 9  
A1JB3 C5  C   SING Y N 10 
A1JB3 N   S   SING N N 11 
A1JB3 N   C6  SING N N 12 
A1JB3 C6  C7  SING N N 13 
A1JB3 C7  N1  SING N N 14 
A1JB3 S1  N1  SING N N 15 
A1JB3 C8  S1  SING N N 16 
A1JB3 C8  C9  DOUB Y N 17 
A1JB3 C9  C10 SING Y N 18 
A1JB3 C10 C11 DOUB Y N 19 
A1JB3 N2  C11 SING N N 20 
A1JB3 C11 C12 SING Y N 21 
A1JB3 C12 N3  DOUB Y N 22 
A1JB3 N3  O3  SING Y N 23 
A1JB3 O3  N4  SING Y N 24 
A1JB3 N4  C13 DOUB Y N 25 
A1JB3 C12 C13 SING Y N 26 
A1JB3 C13 C8  SING Y N 27 
A1JB3 O4  S1  DOUB N N 28 
A1JB3 O5  S1  DOUB N N 29 
A1JB3 N1  C14 SING N N 30 
A1JB3 C14 C15 SING N N 31 
A1JB3 C15 N   SING N N 32 
A1JB3 S   O6  DOUB N N 33 
A1JB3 C1  H   SING N N 34 
A1JB3 C2  H1  SING N N 35 
A1JB3 O1  H2  SING N N 36 
A1JB3 N2  H11 SING N N 37 
A1JB3 N2  H12 SING N N 38 
A1JB3 C5  H4  SING N N 39 
A1JB3 C6  H6  SING N N 40 
A1JB3 C6  H5  SING N N 41 
A1JB3 C7  H8  SING N N 42 
A1JB3 C7  H7  SING N N 43 
A1JB3 O2  H3  SING N N 44 
A1JB3 C9  H9  SING N N 45 
A1JB3 C10 H10 SING N N 46 
A1JB3 C14 H13 SING N N 47 
A1JB3 C14 H14 SING N N 48 
A1JB3 C15 H16 SING N N 49 
A1JB3 C15 H15 SING N N 50 
# 
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 
A1JB3 InChI            InChI                1.06  "InChI=1S/C16H17N5O7S2/c17-11-2-4-14(16-15(11)18-28-19-16)30(26,27)21-7-5-20(6-8-21)29(24,25)10-1-3-12(22)13(23)9-10/h1-4,9,22-23H,5-8,17H2" 
A1JB3 InChIKey         InChI                1.06  BEHXKSOMSFVUBW-UHFFFAOYSA-N                                                                                                                  
A1JB3 SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4"                                                                             
A1JB3 SMILES           CACTVS               3.385 "Nc1ccc(c2nonc12)[S](=O)(=O)N3CCN(CC3)[S](=O)(=O)c4ccc(O)c(O)c4"                                                                             
A1JB3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c4c3non4)N)O)O"                                                                                 
A1JB3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c4c3non4)N)O)O"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1JB3 
_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-azanyl-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 
A1JB3 "Create component" 2025-05-07 PDBE 
A1JB3 "Initial release"  2025-08-13 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1JB3 
_pdbx_chem_comp_synonyms.name         BEHXKSOMSFVUBW-UHFFFAOYSA-N 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
