data_A1BU5
# 
_chem_comp.id                                    A1BU5 
_chem_comp.name                                  "(2S,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 F2 N3 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                        307.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BU5 
_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        9MZZ 
_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 
A1BU5 C2  C1  C 0 1 Y N N N N N 18.622 1.548  53.738 3.394  -0.208 -1.753 C2  A1BU5 1  
A1BU5 C3  C2  C 0 1 Y N N N N N 17.623 0.562  53.748 3.175  -0.565 -0.421 C3  A1BU5 2  
A1BU5 C4  C3  C 0 1 Y N N N N N 17.904 -0.677 53.136 2.182  0.120  0.303  C4  A1BU5 3  
A1BU5 C5  C4  C 0 1 Y N N N N N 19.154 -0.866 52.561 1.471  1.116  -0.351 C5  A1BU5 4  
A1BU5 C6  C5  C 0 1 Y N N N N N 20.079 0.158  52.582 1.747  1.408  -1.666 C6  A1BU5 5  
A1BU5 C7  C6  C 0 1 N N S N N N 19.438 -2.192 51.868 0.386  1.867  0.399  C7  A1BU5 6  
A1BU5 C11 C7  C 0 1 N N S N N N 17.181 -2.822 52.285 0.821  0.426  2.240  C11 A1BU5 7  
A1BU5 C15 C8  C 0 1 N N N N N N 20.655 -3.743 53.438 -1.862 0.951  -0.308 C15 A1BU5 8  
A1BU5 C17 C9  C 0 1 N N N N N N 20.774 -4.887 54.442 -2.996 -0.004 -0.037 C17 A1BU5 9  
A1BU5 C18 C10 C 0 1 N N N N N N 22.248 -5.156 54.773 -2.475 -1.441 -0.083 C18 A1BU5 10 
A1BU5 C21 C11 C 0 1 N N N N N N 20.104 -4.501 55.766 -3.584 0.282  1.346  C21 A1BU5 11 
A1BU5 C23 C12 C 0 1 N N N N N N 16.350 0.783  54.357 3.945  -1.605 0.194  C23 A1BU5 12 
A1BU5 N1  N1  N 0 1 Y N N N N N 19.797 1.318  53.165 2.691  0.751  -2.320 N1  A1BU5 13 
A1BU5 N9  N2  N 0 1 N N N N N N 19.495 -3.300 52.869 -0.760 0.925  0.468  N9  A1BU5 14 
A1BU5 C10 C13 C 0 1 N N N N N N 18.102 -3.785 53.040 -0.471 -0.042 1.540  C10 A1BU5 15 
A1BU5 O13 O1  O 0 1 N N N N N N 16.973 -1.658 53.107 1.943  -0.194 1.597  O13 A1BU5 16 
A1BU5 C14 C14 C 0 1 N N N N N N 18.118 -2.501 51.085 0.877  1.937  1.874  C14 A1BU5 17 
A1BU5 O16 O2  O 0 1 N N N N N N 21.670 -3.164 53.107 -1.940 1.742  -1.223 O16 A1BU5 18 
A1BU5 F19 F1  F 0 1 N N N N N N 22.773 -4.083 55.497 -3.549 -2.330 0.030  F19 A1BU5 19 
A1BU5 F20 F2  F 0 1 N N N N N N 22.401 -6.334 55.513 -1.815 -1.659 -1.297 F20 A1BU5 20 
A1BU5 C22 C15 C 0 1 N N N N N N 20.278 -6.201 53.813 -4.081 0.180  -1.100 C22 A1BU5 21 
A1BU5 N24 N3  N 0 1 N N N N N N 15.329 0.905  54.824 4.555  -2.429 0.681  N24 A1BU5 22 
A1BU5 H1  H1  H 0 1 N N N N N N 18.432 2.505  54.202 4.152  -0.721 -2.325 H1  A1BU5 23 
A1BU5 H2  H2  H 0 1 N N N N N N 21.044 0.015  52.119 1.190  2.185  -2.169 H2  A1BU5 24 
A1BU5 H3  H3  H 0 1 N N N N N N 20.317 -2.152 51.207 0.137  2.832  -0.043 H3  A1BU5 25 
A1BU5 H4  H4  H 0 1 N N N N N N 16.249 -3.307 51.959 0.804  0.244  3.315  H4  A1BU5 26 
A1BU5 H5  H5  H 0 1 N N N N N N 22.789 -5.252 53.820 -1.781 -1.603 0.742  H5  A1BU5 27 
A1BU5 H6  H6  H 0 1 N N N N N N 20.196 -5.332 56.480 -3.827 1.341  1.426  H6  A1BU5 28 
A1BU5 H7  H7  H 0 1 N N N N N N 20.595 -3.607 56.178 -4.489 -0.310 1.485  H7  A1BU5 29 
A1BU5 H8  H8  H 0 1 N N N N N N 19.040 -4.286 55.589 -2.855 0.017  2.112  H8  A1BU5 30 
A1BU5 H9  H9  H 0 1 N N N N N N 17.838 -3.798 54.108 -0.324 -1.035 1.115  H9  A1BU5 31 
A1BU5 H10 H10 H 0 1 N N N N N N 18.004 -4.799 52.626 -1.295 -0.060 2.254  H10 A1BU5 32 
A1BU5 H11 H11 H 0 1 N N N N N N 17.767 -1.631 50.511 1.894  2.323  1.937  H11 A1BU5 33 
A1BU5 H12 H12 H 0 1 N N N N N N 18.232 -3.363 50.411 0.195  2.520  2.493  H12 A1BU5 34 
A1BU5 H13 H13 H 0 1 N N N N N N 20.369 -7.016 54.546 -3.687 -0.108 -2.075 H13 A1BU5 35 
A1BU5 H14 H14 H 0 1 N N N N N N 19.225 -6.091 53.516 -4.939 -0.447 -0.856 H14 A1BU5 36 
A1BU5 H15 H15 H 0 1 N N N N N N 20.886 -6.435 52.927 -4.391 1.225  -1.127 H15 A1BU5 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 
A1BU5 C14 C7  SING N N 1  
A1BU5 C14 C11 SING N N 2  
A1BU5 C7  C5  SING N N 3  
A1BU5 C7  N9  SING N N 4  
A1BU5 C11 C10 SING N N 5  
A1BU5 C11 O13 SING N N 6  
A1BU5 C5  C6  DOUB Y N 7  
A1BU5 C5  C4  SING Y N 8  
A1BU5 C6  N1  SING Y N 9  
A1BU5 N9  C10 SING N N 10 
A1BU5 N9  C15 SING N N 11 
A1BU5 O16 C15 DOUB N N 12 
A1BU5 O13 C4  SING N N 13 
A1BU5 C4  C3  DOUB Y N 14 
A1BU5 N1  C2  DOUB Y N 15 
A1BU5 C15 C17 SING N N 16 
A1BU5 C2  C3  SING Y N 17 
A1BU5 C3  C23 SING N N 18 
A1BU5 C22 C17 SING N N 19 
A1BU5 C23 N24 TRIP N N 20 
A1BU5 C17 C18 SING N N 21 
A1BU5 C17 C21 SING N N 22 
A1BU5 C18 F19 SING N N 23 
A1BU5 C18 F20 SING N N 24 
A1BU5 C2  H1  SING N N 25 
A1BU5 C6  H2  SING N N 26 
A1BU5 C7  H3  SING N N 27 
A1BU5 C11 H4  SING N N 28 
A1BU5 C18 H5  SING N N 29 
A1BU5 C21 H6  SING N N 30 
A1BU5 C21 H7  SING N N 31 
A1BU5 C21 H8  SING N N 32 
A1BU5 C10 H9  SING N N 33 
A1BU5 C10 H10 SING N N 34 
A1BU5 C14 H11 SING N N 35 
A1BU5 C14 H12 SING N N 36 
A1BU5 C22 H13 SING N N 37 
A1BU5 C22 H14 SING N N 38 
A1BU5 C22 H15 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 
A1BU5 SMILES           ACDLabs              14.52   "FC(F)C(C)(C)C(=O)N1CC2CC1c1cncc(C#N)c1O2"                                                                                        
A1BU5 InChI            InChI                1.06    "InChI=1S/C15H15F2N3O2/c1-15(2,13(16)17)14(21)20-7-9-3-11(20)10-6-19-5-8(4-18)12(10)22-9/h5-6,9,11,13H,3,7H2,1-2H3/t9-,11-/m0/s1" 
A1BU5 InChIKey         InChI                1.06    SZIVRWFIJWGRAP-ONGXEEELSA-N                                                                                                       
A1BU5 SMILES_CANONICAL CACTVS               3.385   "CC(C)(C(F)F)C(=O)N1C[C@@H]2C[C@H]1c3cncc(C#N)c3O2"                                                                               
A1BU5 SMILES           CACTVS               3.385   "CC(C)(C(F)F)C(=O)N1C[CH]2C[CH]1c3cncc(C#N)c3O2"                                                                                  
A1BU5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C(F)F)C(=O)N1C[C@@H]2C[C@H]1c3cncc(c3O2)C#N"                                                                               
A1BU5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C(F)F)C(=O)N1CC2CC1c3cncc(c3O2)C#N"                                                                                        
# 
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 
A1BU5 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile"                
A1BU5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{S},9~{S})-11-[3,3-bis(fluoranyl)-2,2-dimethyl-propanoyl]-8-oxa-4,11-diazatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-triene-6-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BU5 "Create component" 2025-01-27 RCSB 
A1BU5 "Initial release"  2025-05-28 RCSB 
# 
