data_A1BU6
# 
_chem_comp.id                                    A1BU6 
_chem_comp.name                                  "1-[(2S,5S)-2,3-dihydro-2,5-methano-1,4-benzoxazepin-4(5H)-yl]-3,3-difluoro-2,2-dimethylpropan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 F2 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                        281.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BU6 
_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        9MZY 
_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 
A1BU6 C1  C1  C 0 1 Y N N N N N 19.579 1.109  53.147 3.755  1.926  -0.029 C1  A1BU6 1  
A1BU6 C2  C2  C 0 1 Y N N N N N 18.396 1.245  53.883 4.314  1.075  -0.964 C2  A1BU6 2  
A1BU6 C3  C3  C 0 1 Y N N N N N 17.495 0.186  53.956 3.802  -0.194 -1.145 C3  A1BU6 3  
A1BU6 C4  C4  C 0 1 Y N N N N N 17.795 -1.014 53.294 2.719  -0.621 -0.386 C4  A1BU6 4  
A1BU6 C5  C5  C 0 1 Y N N N N N 18.986 -1.145 52.568 2.164  0.239  0.548  C5  A1BU6 5  
A1BU6 C6  C6  C 0 1 Y N N N N N 19.873 -0.085 52.490 2.680  1.504  0.733  C6  A1BU6 6  
A1BU6 C7  C7  C 0 1 N N S N N N 19.268 -2.458 51.837 0.977  -0.225 1.375  C7  A1BU6 7  
A1BU6 C11 C8  C 0 1 N N S N N N 17.087 -3.173 52.425 1.020  -2.235 0.108  C11 A1BU6 8  
A1BU6 C15 C9  C 0 1 N N N N N N 20.623 -3.959 53.410 -1.120 0.812  0.416  C15 A1BU6 9  
A1BU6 C17 C10 C 0 1 N N N N N N 20.780 -5.110 54.430 -2.310 0.679  -0.500 C17 A1BU6 10 
A1BU6 C18 C11 C 0 1 N N N N N N 20.126 -4.701 55.775 -1.826 0.494  -1.939 C18 A1BU6 11 
A1BU6 C19 C12 C 0 1 N N N N N N 22.276 -5.388 54.671 -3.142 -0.535 -0.081 C19 A1BU6 12 
A1BU6 N9  N1  N 0 1 N N N N N N 19.444 -3.567 52.829 -0.186 -0.159 0.454  N9  A1BU6 13 
A1BU6 C10 C13 C 0 1 N N N N N N 18.097 -4.138 53.042 -0.131 -1.348 -0.412 C10 A1BU6 14 
A1BU6 O13 O1  O 0 1 N N N N N N 16.928 -2.060 53.337 2.229  -1.875 -0.576 O13 A1BU6 15 
A1BU6 C14 C14 C 0 1 N N N N N N 17.896 -2.808 51.143 1.184  -1.753 1.577  C14 A1BU6 16 
A1BU6 O16 O2  O 0 1 N N N N N N 21.605 -3.336 53.078 -1.004 1.793  1.120  O16 A1BU6 17 
A1BU6 F20 F1  F 0 1 N N N N N N 22.891 -4.269 55.211 -3.688 -0.311 1.187  F20 A1BU6 18 
A1BU6 F21 F2  F 0 1 N N N N N N 22.510 -6.463 55.540 -4.174 -0.734 -1.005 F21 A1BU6 19 
A1BU6 C22 C15 C 0 1 N N N N N N 20.185 -6.430 53.846 -3.168 1.942  -0.408 C22 A1BU6 20 
A1BU6 H1  H1  H 0 1 N N N N N N 20.270 1.937  53.088 4.160  2.918  0.110  H1  A1BU6 21 
A1BU6 H2  H2  H 0 1 N N N N N N 18.182 2.172  54.394 5.156  1.405  -1.555 H2  A1BU6 22 
A1BU6 H3  H3  H 0 1 N N N N N N 16.577 0.287  54.515 4.242  -0.855 -1.877 H3  A1BU6 23 
A1BU6 H4  H4  H 0 1 N N N N N N 20.787 -0.182 51.924 2.241  2.166  1.465  H4  A1BU6 24 
A1BU6 H5  H5  H 0 1 N N N N N N 20.094 -2.380 51.114 0.839  0.340  2.297  H5  A1BU6 25 
A1BU6 H6  H6  H 0 1 N N N N N N 16.138 -3.671 52.176 0.798  -3.299 0.026  H6  A1BU6 26 
A1BU6 H7  H7  H 0 1 N N N N N N 20.237 -5.520 56.501 -1.366 -0.489 -2.045 H7  A1BU6 27 
A1BU6 H8  H8  H 0 1 N N N N N N 20.619 -3.797 56.163 -2.674 0.573  -2.620 H8  A1BU6 28 
A1BU6 H9  H9  H 0 1 N N N N N N 19.057 -4.495 55.615 -1.094 1.265  -2.179 H9  A1BU6 29 
A1BU6 H10 H10 H 0 1 N N N N N N 22.727 -5.613 53.693 -2.505 -1.419 -0.052 H10 A1BU6 30 
A1BU6 H11 H11 H 0 1 N N N N N N 17.902 -4.248 54.119 0.066  -1.050 -1.441 H11 A1BU6 31 
A1BU6 H12 H12 H 0 1 N N N N N N 18.024 -5.121 52.554 -1.073 -1.893 -0.354 H12 A1BU6 32 
A1BU6 H13 H13 H 0 1 N N N N N N 17.467 -1.946 50.611 2.181  -1.972 1.959  H13 A1BU6 33 
A1BU6 H14 H14 H 0 1 N N N N N N 17.985 -3.658 50.451 0.414  -2.176 2.222  H14 A1BU6 34 
A1BU6 H15 H15 H 0 1 N N N N N N 20.302 -7.241 54.579 -2.601 2.795  -0.781 H15 A1BU6 35 
A1BU6 H16 H16 H 0 1 N N N N N N 19.117 -6.285 53.627 -4.068 1.814  -1.009 H16 A1BU6 36 
A1BU6 H17 H17 H 0 1 N N N N N N 20.717 -6.693 52.920 -3.447 2.117  0.631  H17 A1BU6 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 
A1BU6 C14 C7  SING N N 1  
A1BU6 C14 C11 SING N N 2  
A1BU6 C7  C5  SING N N 3  
A1BU6 C7  N9  SING N N 4  
A1BU6 C11 C10 SING N N 5  
A1BU6 C11 O13 SING N N 6  
A1BU6 C6  C5  DOUB Y N 7  
A1BU6 C6  C1  SING Y N 8  
A1BU6 C5  C4  SING Y N 9  
A1BU6 N9  C10 SING N N 10 
A1BU6 N9  C15 SING N N 11 
A1BU6 O16 C15 DOUB N N 12 
A1BU6 C1  C2  DOUB Y N 13 
A1BU6 C4  O13 SING N N 14 
A1BU6 C4  C3  DOUB Y N 15 
A1BU6 C15 C17 SING N N 16 
A1BU6 C22 C17 SING N N 17 
A1BU6 C2  C3  SING Y N 18 
A1BU6 C17 C19 SING N N 19 
A1BU6 C17 C18 SING N N 20 
A1BU6 C19 F20 SING N N 21 
A1BU6 C19 F21 SING N N 22 
A1BU6 C1  H1  SING N N 23 
A1BU6 C2  H2  SING N N 24 
A1BU6 C3  H3  SING N N 25 
A1BU6 C6  H4  SING N N 26 
A1BU6 C7  H5  SING N N 27 
A1BU6 C11 H6  SING N N 28 
A1BU6 C18 H7  SING N N 29 
A1BU6 C18 H8  SING N N 30 
A1BU6 C18 H9  SING N N 31 
A1BU6 C19 H10 SING N N 32 
A1BU6 C10 H11 SING N N 33 
A1BU6 C10 H12 SING N N 34 
A1BU6 C14 H13 SING N N 35 
A1BU6 C14 H14 SING N N 36 
A1BU6 C22 H15 SING N N 37 
A1BU6 C22 H16 SING N N 38 
A1BU6 C22 H17 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 
A1BU6 SMILES           ACDLabs              14.52   "FC(F)C(C)(C)C(=O)N1CC2CC1c1ccccc1O2"                                                                                      
A1BU6 InChI            InChI                1.06    "InChI=1S/C15H17F2NO2/c1-15(2,13(16)17)14(19)18-8-9-7-11(18)10-5-3-4-6-12(10)20-9/h3-6,9,11,13H,7-8H2,1-2H3/t9-,11-/m0/s1" 
A1BU6 InChIKey         InChI                1.06    ZVQGTLXCDJQCBC-ONGXEEELSA-N                                                                                                
A1BU6 SMILES_CANONICAL CACTVS               3.385   "CC(C)(C(F)F)C(=O)N1C[C@@H]2C[C@H]1c3ccccc3O2"                                                                             
A1BU6 SMILES           CACTVS               3.385   "CC(C)(C(F)F)C(=O)N1C[CH]2C[CH]1c3ccccc3O2"                                                                                
A1BU6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C(F)F)C(=O)N1C[C@@H]2C[C@H]1c3ccccc3O2"                                                                             
A1BU6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C(F)F)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 
A1BU6 "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(2S,5S)-2,3-dihydro-2,5-methano-1,4-benzoxazepin-4(5H)-yl]-3,3-difluoro-2,2-dimethylpropan-1-one"                       
A1BU6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3,3-bis(fluoranyl)-2,2-dimethyl-1-[(1~{S},9~{S})-8-oxa-11-azatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-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 
A1BU6 "Create component" 2025-01-27 RCSB 
A1BU6 "Initial release"  2025-05-28 RCSB 
# 
