data_A1BZE
# 
_chem_comp.id                                    A1BZE 
_chem_comp.name                                  "[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl][(4R,8M)-8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H15 F3 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-06 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        392.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BZE 
_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        9NNA 
_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 
A1BZE C5  C1  C 0 1 Y N N N N N 18.685 -2.338 -22.642 2.270  -1.579 0.013  C5  A1BZE 1  
A1BZE C6  C2  C 0 1 Y N N N N N 17.337 -2.748 -22.645 3.078  -0.438 -0.033 C6  A1BZE 2  
A1BZE C7  C3  C 0 1 Y N N N N N 16.336 -1.855 -22.286 2.485  0.816  0.008  C7  A1BZE 3  
A1BZE C8  C4  C 0 1 Y N N N N N 14.942 -2.305 -22.234 3.312  2.037  -0.039 C8  A1BZE 4  
A1BZE C13 C5  C 0 1 Y N N N N N 16.738 -0.566 -21.876 1.071  0.905  0.094  C13 A1BZE 5  
A1BZE C15 C6  C 0 1 Y N N N N N 16.838 1.432  -21.103 -1.003 1.532  0.222  C15 A1BZE 6  
A1BZE C17 C7  C 0 1 N N N N N N 19.382 1.791  -21.276 -2.129 -0.706 0.284  C17 A1BZE 7  
A1BZE C20 C8  C 0 1 N N S N N N 18.419 3.488  -19.639 -3.719 1.119  -0.525 C20 A1BZE 8  
A1BZE C21 C9  C 0 1 N N N N N N 19.239 3.518  -18.294 -4.666 0.871  -1.723 C21 A1BZE 9  
A1BZE C22 C10 C 0 1 N N N N N N 20.727 3.723  -18.715 -5.273 -0.523 -1.457 C22 A1BZE 10 
A1BZE C24 C11 C 0 1 N N N N N N 20.373 5.083  -20.854 -5.501 -0.429 1.021  C24 A1BZE 11 
A1BZE C26 C12 C 0 1 N N N N N N 18.030 4.908  -20.039 -4.551 1.760  0.599  C26 A1BZE 12 
A1BZE C28 C13 C 0 1 Y N N N N N 19.037 -1.077 -22.279 0.924  -1.460 0.095  C28 A1BZE 13 
A1BZE F1  F1  F 0 1 N N N N N N 19.517 -4.535 -22.545 2.046  -3.876 0.566  F1  A1BZE 14 
A1BZE C2  C14 C 0 1 N N N N N N 19.726 -3.313 -23.101 2.901  -2.947 -0.037 C2  A1BZE 15 
A1BZE F3  F2  F 0 1 N N N N N N 20.995 -2.981 -22.756 3.121  -3.311 -1.370 F3  A1BZE 16 
A1BZE F4  F3  F 0 1 N N N N N N 19.711 -3.454 -24.455 4.121  -2.923 0.648  F4  A1BZE 17 
A1BZE C9  C15 C 0 1 Y N N N N N 13.770 -1.621 -22.010 4.086  2.452  -1.076 C9  A1BZE 18 
A1BZE N10 N1  N 0 1 Y N N N N N 12.742 -2.536 -22.046 4.667  3.604  -0.710 N10 A1BZE 19 
A1BZE C11 C16 C 0 1 Y N N N N N 13.250 -3.736 -22.275 4.282  3.906  0.499  C11 A1BZE 20 
A1BZE O12 O1  O 0 1 Y N N N N N 14.604 -3.623 -22.409 3.440  2.961  0.939  O12 A1BZE 21 
A1BZE N14 N2  N 0 1 Y N N N N N 15.994 0.457  -21.468 0.251  1.950  0.147  N14 A1BZE 22 
A1BZE C16 C17 C 0 1 Y N N N N N 18.148 1.079  -21.441 -0.998 0.148  0.217  C16 A1BZE 23 
A1BZE O18 O2  O 0 1 N N N N N N 20.428 1.383  -21.798 -2.002 -1.855 0.667  O18 A1BZE 24 
A1BZE N19 N3  N 0 1 N N N N N N 19.454 2.928  -20.566 -3.343 -0.246 -0.076 N19 A1BZE 25 
A1BZE C23 C18 C 0 1 N N R N N N 20.686 3.698  -20.250 -4.634 -0.979 -0.124 C23 A1BZE 26 
A1BZE O25 O3  O 0 1 N N N N N N 19.244 5.664  -20.176 -5.742 0.992  0.789  O25 A1BZE 27 
A1BZE N27 N4  N 0 1 Y N N N N N 18.056 -0.201 -21.943 0.328  -0.238 0.135  N27 A1BZE 28 
A1BZE H1  H1  H 0 1 N N N N N N 17.082 -3.759 -22.927 4.152  -0.532 -0.098 H1  A1BZE 29 
A1BZE H2  H2  H 0 1 N N N N N N 16.549 2.354  -20.620 -1.878 2.163  0.277  H2  A1BZE 30 
A1BZE H3  H3  H 0 1 N N N N N N 17.540 2.833  -19.552 -2.853 1.722  -0.796 H3  A1BZE 31 
A1BZE H4  H4  H 0 1 N N N N N N 18.902 4.349  -17.657 -5.450 1.628  -1.751 H4  A1BZE 32 
A1BZE H5  H5  H 0 1 N N N N N N 19.121 2.569  -17.751 -4.105 0.871  -2.657 H5  A1BZE 33 
A1BZE H6  H6  H 0 1 N N N N N N 21.358 2.910  -18.327 -6.356 -0.453 -1.354 H6  A1BZE 34 
A1BZE H7  H7  H 0 1 N N N N N N 21.107 4.688  -18.350 -5.013 -1.211 -2.261 H7  A1BZE 35 
A1BZE H8  H8  H 0 1 N N N N N N 21.248 5.739  -20.736 -6.452 -0.961 1.047  H8  A1BZE 36 
A1BZE H9  H9  H 0 1 N N N N N N 20.140 4.971  -21.923 -4.981 -0.559 1.969  H9  A1BZE 37 
A1BZE H10 H10 H 0 1 N N N N N N 17.394 5.356  -19.262 -3.971 1.770  1.523  H10 A1BZE 38 
A1BZE H11 H11 H 0 1 N N N N N N 17.486 4.894  -20.995 -4.813 2.782  0.322  H11 A1BZE 39 
A1BZE H12 H12 H 0 1 N N N N N N 20.075 -0.778 -22.258 0.314  -2.350 0.129  H12 A1BZE 40 
A1BZE H13 H13 H 0 1 N N N N N N 13.674 -0.559 -21.837 4.211  1.947  -2.023 H13 A1BZE 41 
A1BZE H14 H14 H 0 1 N N N N N N 12.686 -4.654 -22.345 4.589  4.780  1.054  H14 A1BZE 42 
A1BZE H15 H15 H 0 1 N N N N N N 21.594 3.253  -20.683 -4.503 -2.060 -0.062 H15 A1BZE 43 
# 
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 
A1BZE F4  C2  SING N N 1  
A1BZE C2  F3  SING N N 2  
A1BZE C2  C5  SING N N 3  
A1BZE C2  F1  SING N N 4  
A1BZE C6  C5  SING Y N 5  
A1BZE C6  C7  DOUB Y N 6  
A1BZE C5  C28 DOUB Y N 7  
A1BZE O12 C11 SING Y N 8  
A1BZE O12 C8  SING Y N 9  
A1BZE C7  C8  SING N N 10 
A1BZE C7  C13 SING Y N 11 
A1BZE C28 N27 SING Y N 12 
A1BZE C11 N10 DOUB Y N 13 
A1BZE C8  C9  DOUB Y N 14 
A1BZE N10 C9  SING Y N 15 
A1BZE N27 C13 SING Y N 16 
A1BZE N27 C16 SING Y N 17 
A1BZE C13 N14 DOUB Y N 18 
A1BZE O18 C17 DOUB N N 19 
A1BZE N14 C15 SING Y N 20 
A1BZE C16 C17 SING N N 21 
A1BZE C16 C15 DOUB Y N 22 
A1BZE C17 N19 SING N N 23 
A1BZE C24 C23 SING N N 24 
A1BZE C24 O25 SING N N 25 
A1BZE N19 C23 SING N N 26 
A1BZE N19 C20 SING N N 27 
A1BZE C23 C22 SING N N 28 
A1BZE O25 C26 SING N N 29 
A1BZE C26 C20 SING N N 30 
A1BZE C20 C21 SING N N 31 
A1BZE C22 C21 SING N N 32 
A1BZE C6  H1  SING N N 33 
A1BZE C15 H2  SING N N 34 
A1BZE C20 H3  SING N N 35 
A1BZE C21 H4  SING N N 36 
A1BZE C21 H5  SING N N 37 
A1BZE C22 H6  SING N N 38 
A1BZE C22 H7  SING N N 39 
A1BZE C24 H8  SING N N 40 
A1BZE C24 H9  SING N N 41 
A1BZE C26 H10 SING N N 42 
A1BZE C26 H11 SING N N 43 
A1BZE C28 H12 SING N N 44 
A1BZE C9  H13 SING N N 45 
A1BZE C11 H14 SING N N 46 
A1BZE C23 H15 SING N N 47 
# 
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 
A1BZE SMILES           ACDLabs              14.52   "FC(F)(F)c1cc(c2cnco2)c2ncc(C(=O)N3C4CCC3COC4)n2c1"                                                                                                 
A1BZE InChI            InChI                1.06    "InChI=1S/C18H15F3N4O3/c19-18(20,21)10-3-13(15-5-22-9-28-15)16-23-4-14(24(16)6-10)17(26)25-11-1-2-12(25)8-27-7-11/h3-6,9,11-12H,1-2,7-8H2/t11-,12+" 
A1BZE InChIKey         InChI                1.06    OANZLTUUAVMTHM-TXEJJXNPSA-N                                                                                                                         
A1BZE SMILES_CANONICAL CACTVS               3.385   "FC(F)(F)c1cn2c(cnc2c(c1)c3ocnc3)C(=O)N4[C@H]5CC[C@@H]4COC5"                                                                                        
A1BZE SMILES           CACTVS               3.385   "FC(F)(F)c1cn2c(cnc2c(c1)c3ocnc3)C(=O)N4[CH]5CC[CH]4COC5"                                                                                           
A1BZE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(cn2c(cnc2c1c3cnco3)C(=O)N4[C@@H]5CC[C@H]4COC5)C(F)(F)F"                                                                                        
A1BZE SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(cn2c(cnc2c1c3cnco3)C(=O)N4C5CCC4COC5)C(F)(F)F"                                                                                                 
# 
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 
A1BZE "SYSTEMATIC NAME" ACDLabs              14.52   "[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl][(4R,8M)-8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone" 
A1BZE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(1~{S},5~{R})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-[8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BZE "Create component" 2025-03-06 RCSB 
A1BZE "Initial release"  2025-07-02 RCSB 
# 
