data_A1BKT
# 
_chem_comp.id                                    A1BKT 
_chem_comp.name                                  "4-[(4R)-5H,11H-[1,2,4]triazolo[3,4-c][1,4]benzoxazepin-3-yl]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        279.293 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKT 
_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        9MFM 
_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 
A1BKT C02 C1  C 0 1 Y N N N N N 132.483 106.485 97.171  4.474  -1.109 -0.029 C02 A1BKT 1  
A1BKT C03 C2  C 0 1 Y N N N N N 131.551 105.722 96.459  3.346  -1.538 0.659  C03 A1BKT 2  
A1BKT C04 C3  C 0 1 Y N N N N N 130.246 105.585 96.968  2.215  -0.751 0.689  C04 A1BKT 3  
A1BKT C05 C4  C 0 1 Y N N N N N 129.869 106.235 98.169  2.204  0.478  0.028  C05 A1BKT 4  
A1BKT C06 C5  C 0 1 Y N N N N N 128.537 106.106 98.742  0.992  1.325  0.058  C06 A1BKT 5  
A1BKT C09 C6  C 0 1 Y N N N N N 126.305 105.926 99.069  -1.066 1.976  0.203  C09 A1BKT 6  
A1BKT C11 C7  C 0 1 N N N N N N 126.974 106.265 96.632  -0.653 -0.515 0.002  C11 A1BKT 7  
A1BKT C12 C8  C 0 1 Y N N N N N 125.544 106.479 95.988  -2.085 -0.930 -0.085 C12 A1BKT 8  
A1BKT C13 C9  C 0 1 Y N N N N N 125.450 106.332 94.576  -2.253 -2.325 -0.095 C13 A1BKT 9  
A1BKT C14 C10 C 0 1 Y N N N N N 124.232 106.494 93.874  -3.504 -2.894 -0.104 C14 A1BKT 10 
A1BKT C15 C11 C 0 1 Y N N N N N 123.071 106.826 94.584  -4.614 -2.069 -0.091 C15 A1BKT 11 
A1BKT C16 C12 C 0 1 Y N N N N N 123.127 106.992 95.985  -4.443 -0.710 -0.106 C16 A1BKT 12 
A1BKT C17 C13 C 0 1 Y N N N N N 124.364 106.818 96.674  -3.153 -0.120 -0.141 C17 A1BKT 13 
A1BKT C19 C14 C 0 1 N N N N N N 124.876 105.884 98.784  -2.559 2.179  0.407  C19 A1BKT 14 
A1BKT C20 C15 C 0 1 Y N N N N N 130.833 106.978 98.870  3.339  0.905  -0.663 C20 A1BKT 15 
A1BKT C21 C16 C 0 1 Y N N N N N 132.139 107.114 98.370  4.467  0.113  -0.688 C21 A1BKT 16 
A1BKT N07 N1  N 0 1 Y N N N N N 128.280 105.900 100.101 0.954  2.635  0.043  N07 A1BKT 17 
A1BKT N08 N2  N 0 1 Y N N N N N 126.910 105.807 100.309 -0.264 3.024  0.120  N08 A1BKT 18 
A1BKT N10 N3  N 0 1 Y N N N N N 127.274 106.109 98.108  -0.324 0.886  0.102  N10 A1BKT 19 
A1BKT O01 O1  O 0 1 N N N N N N 133.783 106.615 96.670  5.589  -1.885 -0.051 O01 A1BKT 20 
A1BKT O18 O2  O 0 1 N N N N N N 124.383 106.997 98.058  -3.292 1.221  -0.329 O18 A1BKT 21 
A1BKT H1  H1  H 0 1 N N N N N N 131.829 105.245 95.531  3.356  -2.489 1.171  H1  A1BKT 22 
A1BKT H2  H2  H 0 1 N N N N N N 129.526 104.979 96.438  1.338  -1.085 1.224  H2  A1BKT 23 
A1BKT H3  H3  H 0 1 N N N N N N 127.368 105.353 96.160  -0.220 -1.015 0.868  H3  A1BKT 24 
A1BKT H4  H4  H 0 1 N N N N N N 127.568 107.132 96.308  -0.147 -0.906 -0.881 H4  A1BKT 25 
A1BKT H5  H5  H 0 1 N N N N N N 126.342 106.087 94.019  -1.382 -2.962 -0.095 H5  A1BKT 26 
A1BKT H6  H6  H 0 1 N N N N N N 124.198 106.363 92.803  -3.618 -3.968 -0.121 H6  A1BKT 27 
A1BKT H7  H7  H 0 1 N N N N N N 122.135 106.955 94.061  -5.607 -2.492 -0.070 H7  A1BKT 28 
A1BKT H8  H8  H 0 1 N N N N N N 122.234 107.251 96.535  -5.313 -0.070 -0.091 H8  A1BKT 29 
A1BKT H9  H9  H 0 1 N N N N N N 124.337 105.834 99.742  -2.793 2.087  1.467  H9  A1BKT 30 
A1BKT H10 H10 H 0 1 N N N N N N 124.670 104.975 98.199  -2.836 3.175  0.062  H10 A1BKT 31 
A1BKT H11 H11 H 0 1 N N N N N N 130.567 107.450 99.804  3.334  1.855  -1.176 H11 A1BKT 32 
A1BKT H12 H12 H 0 1 N N N N N N 132.870 107.699 98.908  5.346  0.443  -1.222 H12 A1BKT 33 
A1BKT H13 H13 H 0 1 N N N N N N 134.296 107.157 97.257  6.203  -1.712 0.675  H13 A1BKT 34 
# 
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 
A1BKT C14 C13 DOUB Y N 1  
A1BKT C14 C15 SING Y N 2  
A1BKT C13 C12 SING Y N 3  
A1BKT C15 C16 DOUB Y N 4  
A1BKT C16 C17 SING Y N 5  
A1BKT C12 C11 SING N N 6  
A1BKT C12 C17 DOUB Y N 7  
A1BKT C03 C04 DOUB Y N 8  
A1BKT C03 C02 SING Y N 9  
A1BKT C11 N10 SING N N 10 
A1BKT O01 C02 SING N N 11 
A1BKT C17 O18 SING N N 12 
A1BKT C04 C05 SING Y N 13 
A1BKT C02 C21 DOUB Y N 14 
A1BKT O18 C19 SING N N 15 
A1BKT N10 C06 SING Y N 16 
A1BKT N10 C09 SING Y N 17 
A1BKT C05 C06 SING N N 18 
A1BKT C05 C20 DOUB Y N 19 
A1BKT C21 C20 SING Y N 20 
A1BKT C06 N07 DOUB Y N 21 
A1BKT C19 C09 SING N N 22 
A1BKT C09 N08 DOUB Y N 23 
A1BKT N07 N08 SING Y N 24 
A1BKT C03 H1  SING N N 25 
A1BKT C04 H2  SING N N 26 
A1BKT C11 H3  SING N N 27 
A1BKT C11 H4  SING N N 28 
A1BKT C13 H5  SING N N 29 
A1BKT C14 H6  SING N N 30 
A1BKT C15 H7  SING N N 31 
A1BKT C16 H8  SING N N 32 
A1BKT C19 H9  SING N N 33 
A1BKT C19 H10 SING N N 34 
A1BKT C20 H11 SING N N 35 
A1BKT C21 H12 SING N N 36 
A1BKT O01 H13 SING N N 37 
# 
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 
A1BKT SMILES           ACDLabs              14.52   "Oc1ccc(cc1)c1nnc2COc3ccccc3Cn21"                                                                        
A1BKT InChI            InChI                1.06    "InChI=1S/C16H13N3O2/c20-13-7-5-11(6-8-13)16-18-17-15-10-21-14-4-2-1-3-12(14)9-19(15)16/h1-8,20H,9-10H2" 
A1BKT InChIKey         InChI                1.06    YIVKZBDNZIXFKW-UHFFFAOYSA-N                                                                              
A1BKT SMILES_CANONICAL CACTVS               3.385   "Oc1ccc(cc1)c2nnc3COc4ccccc4Cn23"                                                                        
A1BKT SMILES           CACTVS               3.385   "Oc1ccc(cc1)c2nnc3COc4ccccc4Cn23"                                                                        
A1BKT SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)Cn3c(nnc3c4ccc(cc4)O)CO2"                                                                    
A1BKT SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)Cn3c(nnc3c4ccc(cc4)O)CO2"                                                                    
# 
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 
A1BKT "SYSTEMATIC NAME" ACDLabs              14.52   "4-[(4R)-5H,11H-[1,2,4]triazolo[3,4-c][1,4]benzoxazepin-3-yl]phenol"  
A1BKT "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-(4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepin-1-yl)phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BKT "Create component" 2024-12-10 RCSB 
A1BKT "Initial release"  2025-11-05 RCSB 
# 
