data_A1JEJ
# 
_chem_comp.id                                    A1JEJ 
_chem_comp.name                                  "(3~{S},7~{R})-2-oxa-9$l^{6}-thia-5,8,14-triazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-triene 9,9-dioxide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-03 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        241.267 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEJ 
_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        9REO 
_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 
A1JEJ C01 C1  C 0 1 N N N N N N -27.405 21.576 -33.545 -2.958 -0.281 0.231  C01 A1JEJ 1  
A1JEJ C02 C2  C 0 1 N N N N N N -27.617 23.891 -33.331 -0.985 -1.265 1.101  C02 A1JEJ 2  
A1JEJ C03 C3  C 0 1 Y N N N N N -29.318 23.227 -38.801 2.249  1.114  0.458  C03 A1JEJ 3  
A1JEJ C04 C4  C 0 1 Y N N N N N -28.801 24.374 -39.517 3.429  0.395  0.591  C04 A1JEJ 4  
A1JEJ C05 C5  C 0 1 Y N N N N N -28.307 25.402 -38.808 3.440  -0.935 0.219  C05 A1JEJ 5  
A1JEJ C06 C6  C 0 1 Y N N N N N -28.785 24.256 -36.767 1.217  -0.854 -0.444 C06 A1JEJ 6  
A1JEJ C07 C7  C 0 1 N N S N N N -27.649 23.575 -34.838 -1.052 -1.674 -0.382 C07 A1JEJ 7  
A1JEJ C08 C8  C 0 1 N N R N N N -27.875 22.051 -34.921 -2.053 -0.632 -0.976 C08 A1JEJ 8  
A1JEJ C09 C9  C 0 1 Y N N N N N -29.293 23.207 -37.451 1.135  0.464  -0.040 C09 A1JEJ 9  
A1JEJ N01 N1  N 0 1 N N N N N N -27.909 22.622 -32.654 -2.411 -0.978 1.414  N01 A1JEJ 10 
A1JEJ N02 N2  N 0 1 Y N N N N N -28.288 25.367 -37.432 2.367  -1.511 -0.276 N02 A1JEJ 11 
A1JEJ N03 N3  N 0 1 N N N N N N -29.311 21.719 -35.081 -1.296 0.580  -1.295 N03 A1JEJ 12 
A1JEJ O01 O1  O 0 1 N N N N N N -29.411 20.636 -37.349 -0.140 2.623  -0.534 O01 A1JEJ 13 
A1JEJ O02 O2  O 0 1 N N N N N N -31.354 21.972 -36.486 -1.076 1.004  1.126  O02 A1JEJ 14 
A1JEJ O03 O3  O 0 1 N N N N N N -28.737 24.315 -35.397 0.207  -1.556 -1.030 O03 A1JEJ 15 
A1JEJ S01 S1  S 0 1 N N N N N N -29.921 21.804 -36.655 -0.412 1.299  -0.096 S01 A1JEJ 16 
A1JEJ H02 H1  H 0 1 N N N N N N -26.308 21.512 -33.501 -2.951 0.795  0.398  H02 A1JEJ 17 
A1JEJ H01 H2  H 0 1 N N N N N N -27.840 20.597 -33.293 -3.977 -0.620 0.040  H01 A1JEJ 18 
A1JEJ H04 H3  H 0 1 N N N N N N -28.379 24.644 -33.081 -0.611 -2.086 1.713  H04 A1JEJ 19 
A1JEJ H05 H4  H 0 1 N N N N N N -26.624 24.263 -33.038 -0.369 -0.375 1.230  H05 A1JEJ 20 
A1JEJ H06 H5  H 0 1 N N N N N N -29.724 22.388 -39.346 2.202  2.156  0.738  H06 A1JEJ 21 
A1JEJ H07 H6  H 0 1 N N N N N N -28.812 24.402 -40.597 4.321  0.867  0.978  H07 A1JEJ 22 
A1JEJ H08 H7  H 0 1 N N N N N N -27.919 26.268 -39.324 4.345  -1.512 0.337  H08 A1JEJ 23 
A1JEJ H09 H8  H 0 1 N N N N N N -26.689 23.843 -35.304 -1.450 -2.685 -0.481 H09 A1JEJ 24 
A1JEJ H10 H9  H 0 1 N N N N N N -27.264 21.608 -35.721 -2.615 -1.023 -1.825 H10 A1JEJ 25 
A1JEJ H03 H10 H 0 1 N N N N N N -28.894 22.518 -32.516 -2.492 -0.404 2.240  H03 A1JEJ 26 
A1JEJ H11 H12 H 0 1 N N N N N N -29.448 20.785 -34.750 -1.311 0.953  -2.190 H11 A1JEJ 27 
# 
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 
A1JEJ O01 S01 DOUB N N 1  
A1JEJ O02 S01 DOUB N N 2  
A1JEJ C01 N01 SING N N 3  
A1JEJ C01 C08 SING N N 4  
A1JEJ N01 C02 SING N N 5  
A1JEJ C02 C07 SING N N 6  
A1JEJ C03 C04 DOUB Y N 7  
A1JEJ C03 C09 SING Y N 8  
A1JEJ C04 C05 SING Y N 9  
A1JEJ C05 N02 DOUB Y N 10 
A1JEJ N02 C06 SING Y N 11 
A1JEJ C06 O03 SING N N 12 
A1JEJ C06 C09 DOUB Y N 13 
A1JEJ O03 C07 SING N N 14 
A1JEJ C07 C08 SING N N 15 
A1JEJ C08 N03 SING N N 16 
A1JEJ N03 S01 SING N N 17 
A1JEJ S01 C09 SING N N 18 
A1JEJ C01 H02 SING N N 19 
A1JEJ C01 H01 SING N N 20 
A1JEJ C02 H04 SING N N 21 
A1JEJ C02 H05 SING N N 22 
A1JEJ C03 H06 SING N N 23 
A1JEJ C04 H07 SING N N 24 
A1JEJ C05 H08 SING N N 25 
A1JEJ C07 H09 SING N N 26 
A1JEJ C08 H10 SING N N 27 
A1JEJ N01 H03 SING N N 28 
A1JEJ N03 H11 SING N N 29 
# 
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 
A1JEJ InChI            InChI                1.06  "InChI=1S/C9H11N3O3S/c13-16(14)8-2-1-3-11-9(8)15-7-5-10-4-6(7)12-16/h1-3,6-7,10,12H,4-5H2" 
A1JEJ InChIKey         InChI                1.06  VPWBEBRXWCOSSU-UHFFFAOYSA-N                                                                
A1JEJ SMILES_CANONICAL CACTVS               3.385 "O=[S]1(=O)N[C@@H]2CNC[C@@H]2Oc3ncccc13"                                                   
A1JEJ SMILES           CACTVS               3.385 "O=[S]1(=O)N[CH]2CNC[CH]2Oc3ncccc13"                                                       
A1JEJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(nc1)O[C@H]3CNC[C@H]3NS2(=O)=O"                                                     
A1JEJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(nc1)OC3CNCC3NS2(=O)=O"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1JEJ 
_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        "(3~{S},7~{R})-2-oxa-9$l^{6}-thia-5,8,14-triazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),11,13-triene 9,9-dioxide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JEJ "Create component" 2025-06-03 PDBE 
A1JEJ "Initial release"  2025-12-31 RCSB 
# 
