data_A1AQZ
# 
_chem_comp.id                                    A1AQZ 
_chem_comp.name                                  "(5aS,6S,7S)-3,7-dihydroxy-6-methoxy-1,4,6,9-tetramethyl-6,7-dihydrodibenzo[b,f][1,4]oxazepine-8,11(5aH,10H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H21 N O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         XC208 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-08 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        347.362 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQZ 
_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        9BJC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1AQZ C15 C1  C 0 1 Y N N N N N 18.610 -6.403  19.793 2.574  1.452  0.064  C15 A1AQZ 1  
A1AQZ C13 C2  C 0 1 Y N N N N N 20.671 -6.847  21.025 4.352  -0.164 0.054  C13 A1AQZ 2  
A1AQZ O22 O1  O 0 1 N N N N N N 18.720 -10.427 22.423 1.600  -3.101 0.095  O22 A1AQZ 3  
A1AQZ C18 C3  C 0 1 N N N N N N 17.760 -5.493  18.943 2.128  2.891  0.094  C18 A1AQZ 4  
A1AQZ C11 C4  C 0 1 N N N N N N 16.337 -11.545 18.731 -2.361 -1.594 -0.114 C11 A1AQZ 5  
A1AQZ C12 C5  C 0 1 Y N N N N N 20.243 -8.114  21.409 3.426  -1.175 -0.006 C12 A1AQZ 6  
A1AQZ C10 C6  C 0 1 N N N N N N 15.699 -11.364 17.439 -3.490 -0.771 -0.083 C10 A1AQZ 7  
A1AQZ C14 C7  C 0 1 Y N N N N N 19.881 -6.005  20.237 3.924  1.160  0.075  C14 A1AQZ 8  
A1AQZ C16 C8  C 0 1 N N N N N N 16.300 -12.915 19.367 -2.537 -3.078 0.077  C16 A1AQZ 9  
A1AQZ C01 C9  C 0 1 N N S N N N 17.001 -9.087  18.715 -0.855 0.366  -0.387 C01 A1AQZ 10 
A1AQZ C02 C10 C 0 1 N N N N N N 16.949 -10.469 19.325 -1.109 -1.103 -0.312 C02 A1AQZ 11 
A1AQZ C04 C11 C 0 1 N N N N N N 18.433 -9.888  21.353 1.127  -2.012 -0.168 C04 A1AQZ 12 
A1AQZ C05 C12 C 0 1 Y N N N N N 18.957 -8.553  20.974 2.051  -0.891 -0.052 C05 A1AQZ 13 
A1AQZ C06 C13 C 0 1 Y N N N N N 18.184 -7.676  20.183 1.614  0.437  0.031  C06 A1AQZ 14 
A1AQZ C08 C14 C 0 1 N N S N N N 15.880 -8.828  17.671 -2.000 1.153  0.266  C08 A1AQZ 15 
A1AQZ C09 C15 C 0 1 N N S N N N 15.877 -10.034 16.704 -3.339 0.710  -0.324 C09 A1AQZ 16 
A1AQZ C20 C16 C 0 1 N N N N N N 21.199 -8.920  22.263 3.891  -2.608 -0.024 C20 A1AQZ 17 
A1AQZ C23 C17 C 0 1 N N N N N N 14.510 -8.613  18.324 -1.999 0.896  1.774  C23 A1AQZ 18 
A1AQZ C25 C18 C 0 1 N N N N N N 17.194 -7.594  16.006 -1.835 2.906  -1.361 C25 A1AQZ 19 
A1AQZ N03 N1  N 0 1 N N N N N N 17.553 -10.633 20.551 -0.129 -2.021 -0.512 N03 A1AQZ 20 
A1AQZ O07 O2  O 0 1 N N N N N N 16.943 -8.083  19.744 0.351  0.806  0.129  O07 A1AQZ 21 
A1AQZ O17 O3  O 0 1 N N N N N N 14.889 -9.898  15.709 -4.405 1.415  0.315  O17 A1AQZ 22 
A1AQZ O19 O4  O 0 1 N N N N N N 20.313 -4.769  19.871 4.834  2.166  0.104  O19 A1AQZ 23 
A1AQZ O21 O5  O 0 1 N N N N N N 15.011 -12.229 16.878 -4.587 -1.246 0.138  O21 A1AQZ 24 
A1AQZ O24 O6  O 0 1 N N N N N N 16.147 -7.609  16.975 -1.815 2.549  0.023  O24 A1AQZ 25 
A1AQZ H1  H1  H 0 1 N N N N N N 21.643 -6.504  21.346 5.406  -0.395 0.086  H1  A1AQZ 26 
A1AQZ H2  H2  H 0 1 N N N N N N 17.129 -4.868  19.592 2.012  3.214  1.129  H2  A1AQZ 27 
A1AQZ H3  H3  H 0 1 N N N N N N 18.410 -4.848  18.333 2.875  3.513  -0.398 H3  A1AQZ 28 
A1AQZ H4  H4  H 0 1 N N N N N N 17.121 -6.099  18.283 1.175  2.987  -0.426 H4  A1AQZ 29 
A1AQZ H5  H5  H 0 1 N N N N N N 16.823 -12.885 20.334 -1.684 -3.478 0.626  H5  A1AQZ 30 
A1AQZ H6  H6  H 0 1 N N N N N N 15.254 -13.218 19.525 -3.452 -3.266 0.641  H6  A1AQZ 31 
A1AQZ H7  H7  H 0 1 N N N N N N 16.796 -13.640 18.705 -2.604 -3.565 -0.896 H7  A1AQZ 32 
A1AQZ H8  H8  H 0 1 N N N N N N 17.962 -8.992  18.188 -0.865 0.637  -1.443 H8  A1AQZ 33 
A1AQZ H9  H9  H 0 1 N N N N N N 16.864 -10.060 16.220 -3.354 0.912  -1.396 H9  A1AQZ 34 
A1AQZ H10 H10 H 0 1 N N N N N N 21.856 -9.518  21.614 3.831  -3.022 0.982  H10 A1AQZ 35 
A1AQZ H11 H11 H 0 1 N N N N N N 21.809 -8.238  22.874 3.255  -3.188 -0.693 H11 A1AQZ 36 
A1AQZ H12 H12 H 0 1 N N N N N N 20.627 -9.590  22.922 4.922  -2.652 -0.375 H12 A1AQZ 37 
A1AQZ H13 H13 H 0 1 N N N N N N 14.558 -7.748  19.002 -1.048 1.218  2.197  H13 A1AQZ 38 
A1AQZ H14 H14 H 0 1 N N N N N N 13.757 -8.426  17.544 -2.812 1.454  2.238  H14 A1AQZ 39 
A1AQZ H15 H15 H 0 1 N N N N N N 14.231 -9.511  18.895 -2.137 -0.169 1.960  H15 A1AQZ 40 
A1AQZ H16 H16 H 0 1 N N N N N N 17.271 -6.590  15.564 -1.024 2.396  -1.880 H16 A1AQZ 41 
A1AQZ H17 H17 H 0 1 N N N N N N 18.146 -7.855  16.491 -2.789 2.611  -1.798 H17 A1AQZ 42 
A1AQZ H18 H18 H 0 1 N N N N N N 16.972 -8.326  15.216 -1.708 3.984  -1.460 H18 A1AQZ 43 
A1AQZ H19 H19 H 0 1 N N N N N N 17.302 -11.502 20.978 -0.411 -2.816 -0.991 H19 A1AQZ 44 
A1AQZ H20 H20 H 0 1 N N N N N N 14.409 -10.714 15.625 -5.285 1.166  0.001  H20 A1AQZ 45 
A1AQZ H21 H21 H 0 1 N N N N N N 21.179 -4.617  20.230 5.088  2.441  0.996  H21 A1AQZ 46 
# 
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 
A1AQZ O17 C09 SING N N 1  
A1AQZ C25 O24 SING N N 2  
A1AQZ C09 C10 SING N N 3  
A1AQZ C09 C08 SING N N 4  
A1AQZ O21 C10 DOUB N N 5  
A1AQZ O24 C08 SING N N 6  
A1AQZ C10 C11 SING N N 7  
A1AQZ C08 C23 SING N N 8  
A1AQZ C08 C01 SING N N 9  
A1AQZ C01 C02 SING N N 10 
A1AQZ C01 O07 SING N N 11 
A1AQZ C11 C02 DOUB N N 12 
A1AQZ C11 C16 SING N N 13 
A1AQZ C18 C15 SING N N 14 
A1AQZ C02 N03 SING N N 15 
A1AQZ O07 C06 SING N N 16 
A1AQZ C15 C06 DOUB Y N 17 
A1AQZ C15 C14 SING Y N 18 
A1AQZ O19 C14 SING N N 19 
A1AQZ C06 C05 SING Y N 20 
A1AQZ C14 C13 DOUB Y N 21 
A1AQZ N03 C04 SING N N 22 
A1AQZ C05 C04 SING N N 23 
A1AQZ C05 C12 DOUB Y N 24 
A1AQZ C13 C12 SING Y N 25 
A1AQZ C04 O22 DOUB N N 26 
A1AQZ C12 C20 SING N N 27 
A1AQZ C13 H1  SING N N 28 
A1AQZ C18 H2  SING N N 29 
A1AQZ C18 H3  SING N N 30 
A1AQZ C18 H4  SING N N 31 
A1AQZ C16 H5  SING N N 32 
A1AQZ C16 H6  SING N N 33 
A1AQZ C16 H7  SING N N 34 
A1AQZ C01 H8  SING N N 35 
A1AQZ C09 H9  SING N N 36 
A1AQZ C20 H10 SING N N 37 
A1AQZ C20 H11 SING N N 38 
A1AQZ C20 H12 SING N N 39 
A1AQZ C23 H13 SING N N 40 
A1AQZ C23 H14 SING N N 41 
A1AQZ C23 H15 SING N N 42 
A1AQZ C25 H16 SING N N 43 
A1AQZ C25 H17 SING N N 44 
A1AQZ C25 H18 SING N N 45 
A1AQZ N03 H19 SING N N 46 
A1AQZ O17 H20 SING N N 47 
A1AQZ O19 H21 SING N N 48 
# 
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 
A1AQZ SMILES           ACDLabs              12.01 "Cc1cc(O)c(C)c2OC3C(NC(=O)c12)=C(C)C(=O)C(O)C3(C)OC"                                                                                               
A1AQZ InChI            InChI                1.06  "InChI=1S/C18H21NO6/c1-7-6-10(20)8(2)14-11(7)17(23)19-12-9(3)13(21)15(22)18(4,24-5)16(12)25-14/h6,15-16,20,22H,1-5H3,(H,19,23)/t15-,16+,18+/m1/s1" 
A1AQZ InChIKey         InChI                1.06  RSOUMUSKPLQSCG-RYRKJORJSA-N                                                                                                                        
A1AQZ SMILES_CANONICAL CACTVS               3.385 "CO[C@@]1(C)[C@H](O)C(=O)C(=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@H]12)C"                                                                                   
A1AQZ SMILES           CACTVS               3.385 "CO[C]1(C)[CH](O)C(=O)C(=C2NC(=O)c3c(C)cc(O)c(C)c3O[CH]12)C"                                                                                       
A1AQZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c2c1C(=O)NC3=C(C(=O)[C@H]([C@]([C@H]3O2)(C)OC)O)C)C)O"                                                                                    
A1AQZ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(c(c2c1C(=O)NC3=C(C(=O)C(C(C3O2)(C)OC)O)C)C)O"                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AQZ "SYSTEMATIC NAME" ACDLabs              12.01 "(5aS,6S,7S)-3,7-dihydroxy-6-methoxy-1,4,6,9-tetramethyl-6,7-dihydrodibenzo[b,f][1,4]oxazepine-8,11(5aH,10H)-dione"                     
A1AQZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{S},2~{S},11~{a}~{S})-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-5,11~{a}-dihydro-2~{H}-benzo[b][1,4]benzoxazepine-3,6-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQZ "Create component" 2024-05-08 RCSB 
A1AQZ "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AQZ 
_pdbx_chem_comp_synonyms.name         XC208 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         "company compound code name" 
# 
