data_A1BU4
# 
_chem_comp.id                                    A1BU4 
_chem_comp.name                                  "1-[(2S,5S)-2,3-dihydro-2,5-methano-1,4-benzoxazepin-4(5H)-yl]-2,2-dimethylpropan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-27 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        245.317 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BU4 
_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        9MZX 
_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 
A1BU4 C1  C1  C 0 1 Y N N N N N -4.974 -0.422 13.563 -2.907 2.181  -0.092 C1  A1BU4 1  
A1BU4 C2  C2  C 0 1 Y N N N N N -6.152 -0.524 12.817 -3.539 1.467  0.909  C2  A1BU4 2  
A1BU4 C3  C3  C 0 1 Y N N N N N -7.066 0.528  12.811 -3.177 0.161  1.168  C3  A1BU4 3  
A1BU4 C4  C4  C 0 1 Y N N N N N -6.789 1.684  13.552 -2.171 -0.444 0.421  C4  A1BU4 4  
A1BU4 C5  C5  C 0 1 Y N N N N N -5.612 1.779  14.287 -1.543 0.279  -0.579 C5  A1BU4 5  
A1BU4 C6  C6  C 0 1 Y N N N N N -4.707 0.732  14.298 -1.906 1.584  -0.839 C6  A1BU4 6  
A1BU4 C7  C7  C 0 1 N N S N N N -5.370 3.058  15.088 -0.441 -0.378 -1.393 C7  A1BU4 7  
A1BU4 C12 C8  C 0 1 N N N N N N -6.739 3.333  15.804 -0.833 -1.880 -1.486 C12 A1BU4 8  
A1BU4 O14 O1  O 0 1 N N N N N N -3.090 3.868  13.713 1.859  1.285  -1.433 O14 A1BU4 9  
A1BU4 C15 C9  C 0 1 N N N N N N -3.884 5.760  12.511 2.868  0.388  0.502  C15 A1BU4 10 
A1BU4 C16 C10 C 0 1 N N N N N N -4.632 5.541  11.192 2.243  0.548  1.890  C16 A1BU4 11 
A1BU4 C17 C11 C 0 1 N N N N N N -4.271 7.102  13.153 3.883  1.508  0.268  C17 A1BU4 12 
A1BU4 C18 C12 C 0 1 N N N N N N -2.410 5.930  12.098 3.575  -0.966 0.414  C18 A1BU4 13 
A1BU4 N8  N1  N 0 1 N N N N N N -5.222 4.192  14.098 0.745  -0.391 -0.499 N8  A1BU4 14 
A1BU4 C9  C13 C 0 1 N N N N N N -6.549 4.835  14.059 0.571  -1.505 0.447  C9  A1BU4 15 
A1BU4 C10 C14 C 0 1 N N S N N N -7.548 3.782  14.556 -0.690 -2.279 0.011  C10 A1BU4 16 
A1BU4 O11 O2  O 0 1 N N N N N N -7.664 2.723  13.576 -1.829 -1.732 0.688  O11 A1BU4 17 
A1BU4 C13 C15 C 0 1 N N N N N N -4.062 4.569  13.473 1.789  0.461  -0.547 C13 A1BU4 18 
A1BU4 H1  H1  H 0 1 N N N N N N -4.269 -1.240 13.570 -3.197 3.201  -0.295 H1  A1BU4 19 
A1BU4 H2  H2  H 0 1 N N N N N N -6.354 -1.418 12.245 -4.319 1.934  1.491  H2  A1BU4 20 
A1BU4 H3  H3  H 0 1 N N N N N N -7.980 0.453  12.240 -3.674 -0.392 1.952  H3  A1BU4 21 
A1BU4 H4  H4  H 0 1 N N N N N N -3.797 0.809  14.874 -1.413 2.137  -1.625 H4  A1BU4 22 
A1BU4 H5  H5  H 0 1 N N N N N N -4.530 2.978  15.794 -0.274 0.093  -2.362 H5  A1BU4 23 
A1BU4 H6  H6  H 0 1 N N N N N N -6.662 4.129  16.559 -1.859 -2.002 -1.833 H6  A1BU4 24 
A1BU4 H7  H7  H 0 1 N N N N N N -7.156 2.427  16.267 -0.136 -2.435 -2.114 H7  A1BU4 25 
A1BU4 H8  H8  H 0 1 N N N N N N -5.705 5.409  11.396 1.606  1.432  1.901  H8  A1BU4 26 
A1BU4 H9  H9  H 0 1 N N N N N N -4.488 6.415  10.539 1.646  -0.333 2.123  H9  A1BU4 27 
A1BU4 H10 H10 H 0 1 N N N N N N -4.240 4.642  10.693 3.033  0.659  2.633  H10 A1BU4 28 
A1BU4 H11 H11 H 0 1 N N N N N N -3.719 7.231  14.096 3.380  2.473  0.331  H11 A1BU4 29 
A1BU4 H12 H12 H 0 1 N N N N N N -4.019 7.923  12.466 4.664  1.456  1.027  H12 A1BU4 30 
A1BU4 H13 H13 H 0 1 N N N N N N -5.352 7.113  13.356 4.329  1.395  -0.720 H13 A1BU4 31 
A1BU4 H14 H14 H 0 1 N N N N N N -1.794 6.094  12.995 4.473  -0.948 1.031  H14 A1BU4 32 
A1BU4 H15 H15 H 0 1 N N N N N N -2.068 5.023  11.579 2.905  -1.749 0.771  H15 A1BU4 33 
A1BU4 H16 H16 H 0 1 N N N N N N -2.315 6.795  11.425 3.849  -1.167 -0.621 H16 A1BU4 34 
A1BU4 H17 H17 H 0 1 N N N N N N -6.565 5.717  14.717 1.440  -2.161 0.411  H17 A1BU4 35 
A1BU4 H18 H18 H 0 1 N N N N N N -6.795 5.140  13.031 0.437  -1.116 1.457  H18 A1BU4 36 
A1BU4 H19 H19 H 0 1 N N N N N N -8.514 4.228  14.835 -0.589 -3.356 0.150  H19 A1BU4 37 
# 
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 
A1BU4 C16 C15 SING N N 1  
A1BU4 C18 C15 SING N N 2  
A1BU4 C15 C17 SING N N 3  
A1BU4 C15 C13 SING N N 4  
A1BU4 C3  C2  DOUB Y N 5  
A1BU4 C3  C4  SING Y N 6  
A1BU4 C2  C1  SING Y N 7  
A1BU4 C13 O14 DOUB N N 8  
A1BU4 C13 N8  SING N N 9  
A1BU4 C4  O11 SING N N 10 
A1BU4 C4  C5  DOUB Y N 11 
A1BU4 C1  C6  DOUB Y N 12 
A1BU4 O11 C10 SING N N 13 
A1BU4 C9  N8  SING N N 14 
A1BU4 C9  C10 SING N N 15 
A1BU4 N8  C7  SING N N 16 
A1BU4 C5  C6  SING Y N 17 
A1BU4 C5  C7  SING N N 18 
A1BU4 C10 C12 SING N N 19 
A1BU4 C7  C12 SING N N 20 
A1BU4 C1  H1  SING N N 21 
A1BU4 C2  H2  SING N N 22 
A1BU4 C3  H3  SING N N 23 
A1BU4 C6  H4  SING N N 24 
A1BU4 C7  H5  SING N N 25 
A1BU4 C12 H6  SING N N 26 
A1BU4 C12 H7  SING N N 27 
A1BU4 C16 H8  SING N N 28 
A1BU4 C16 H9  SING N N 29 
A1BU4 C16 H10 SING N N 30 
A1BU4 C17 H11 SING N N 31 
A1BU4 C17 H12 SING N N 32 
A1BU4 C17 H13 SING N N 33 
A1BU4 C18 H14 SING N N 34 
A1BU4 C18 H15 SING N N 35 
A1BU4 C18 H16 SING N N 36 
A1BU4 C9  H17 SING N N 37 
A1BU4 C9  H18 SING N N 38 
A1BU4 C10 H19 SING N N 39 
# 
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 
A1BU4 SMILES           ACDLabs              14.52   "CC(C)(C)C(=O)N1CC2CC1c1ccccc1O2"                                                                                  
A1BU4 InChI            InChI                1.06    "InChI=1S/C15H19NO2/c1-15(2,3)14(17)16-9-10-8-12(16)11-6-4-5-7-13(11)18-10/h4-7,10,12H,8-9H2,1-3H3/t10-,12-/m0/s1" 
A1BU4 InChIKey         InChI                1.06    LZCKPUWPOIYQKP-JQWIXIFHSA-N                                                                                        
A1BU4 SMILES_CANONICAL CACTVS               3.385   "CC(C)(C)C(=O)N1C[C@@H]2C[C@H]1c3ccccc3O2"                                                                         
A1BU4 SMILES           CACTVS               3.385   "CC(C)(C)C(=O)N1C[CH]2C[CH]1c3ccccc3O2"                                                                            
A1BU4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)C(=O)N1C[C@@H]2C[C@H]1c3ccccc3O2"                                                                         
A1BU4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)C(=O)N1CC2CC1c3ccccc3O2"                                                                                  
# 
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 
A1BU4 "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(2S,5S)-2,3-dihydro-2,5-methano-1,4-benzoxazepin-4(5H)-yl]-2,2-dimethylpropan-1-one"                    
A1BU4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2,2-dimethyl-1-[(1~{S},9~{S})-8-oxa-11-azatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-11-yl]propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BU4 "Create component" 2025-01-27 RCSB 
A1BU4 "Initial release"  2025-05-28 RCSB 
# 
