data_A1BZD
# 
_chem_comp.id                                    A1BZD 
_chem_comp.name                                  "(morpholin-4-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                               "C16 H13 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                        366.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BZD 
_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        9NNE 
_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 
A1BZD C5  C1  C 0 1 Y N N N N N 18.806 -2.054 -22.851 -1.701 1.645  0.094  C5  A1BZD 1  
A1BZD C6  C2  C 0 1 Y N N N N N 17.497 -2.516 -22.717 -2.615 0.589  0.165  C6  A1BZD 2  
A1BZD C7  C3  C 0 1 Y N N N N N 16.475 -1.641 -22.372 -2.169 -0.710 -0.030 C7  A1BZD 3  
A1BZD C8  C4  C 0 1 Y N N N N N 15.113 -2.184 -22.244 -3.111 -1.844 0.038  C8  A1BZD 4  
A1BZD C13 C5  C 0 1 Y N N N N N 16.802 -0.268 -22.164 -0.793 -0.932 -0.297 C13 A1BZD 5  
A1BZD C15 C6  C 0 1 Y N N N N N 16.882 1.842  -21.695 1.173  -1.748 -0.721 C15 A1BZD 6  
A1BZD C17 C7  C 0 1 N N N N N N 19.345 2.327  -22.145 2.517  0.367  -0.775 C17 A1BZD 7  
A1BZD C20 C8  C 0 1 N N N N N N 18.241 4.220  -21.057 3.775  -1.586 0.017  C20 A1BZD 8  
A1BZD C21 C9  C 0 1 N N N N N N 18.818 4.341  -19.635 4.639  -1.599 1.283  C21 A1BZD 9  
A1BZD C24 C10 C 0 1 N N N N N N 20.612 4.461  -21.861 4.963  0.539  -0.648 C24 A1BZD 10 
A1BZD C26 C11 C 0 1 Y N N N N N 19.076 -0.743 -22.675 -0.395 1.400  -0.162 C26 A1BZD 11 
A1BZD F1  F1  F 0 1 N N N N N N 19.817 -4.162 -22.469 -3.199 3.078  1.250  F1  A1BZD 12 
A1BZD C2  C12 C 0 1 N N N N N N 19.908 -3.011 -23.230 -2.174 3.061  0.298  C2  A1BZD 13 
A1BZD F3  F2  F 0 1 N N N N N N 19.841 -3.328 -24.574 -1.108 3.848  0.746  F3  A1BZD 14 
A1BZD F4  F3  F 0 1 N N N N N N 21.147 -2.492 -22.965 -2.654 3.571  -0.913 F4  A1BZD 15 
A1BZD C9  C13 C 0 1 Y N N N N N 13.951 -1.540 -22.019 -4.148 -2.089 -0.807 C9  A1BZD 16 
A1BZD N10 N1  N 0 1 Y N N N N N 12.959 -2.456 -22.014 -4.748 -3.214 -0.394 N10 A1BZD 17 
A1BZD C11 C14 C 0 1 Y N N N N N 13.473 -3.630 -22.219 -4.125 -3.664 0.660  C11 A1BZD 18 
A1BZD O12 O1  O 0 1 Y N N N N N 14.788 -3.481 -22.385 -3.105 -2.843 0.948  O12 A1BZD 19 
A1BZD N14 N2  N 0 1 Y N N N N N 16.076 0.793  -21.824 -0.101 -2.045 -0.519 N14 A1BZD 20 
A1BZD C16 C15 C 0 1 Y N N N N N 18.172 1.493  -22.060 1.317  -0.374 -0.626 C16 A1BZD 21 
A1BZD O18 O2  O 0 1 N N N N N N 20.364 1.865  -22.616 2.477  1.518  -1.170 O18 A1BZD 22 
A1BZD N19 N3  N 0 1 N N N N N N 19.380 3.622  -21.761 3.703  -0.203 -0.481 N19 A1BZD 23 
A1BZD O22 O3  O 0 1 N N N N N N 19.867 5.341  -19.685 5.886  -0.957 1.009  O22 A1BZD 24 
A1BZD C23 C16 C 0 1 N N N N N N 21.027 5.042  -20.492 5.768  0.422  0.651  C23 A1BZD 25 
A1BZD N25 N4  N 0 1 Y N N N N N 18.097 0.143  -22.350 0.059  0.132  -0.355 N25 A1BZD 26 
A1BZD H1  H1  H 0 1 N N N N N N 17.277 -3.560 -22.882 -3.658 0.783  0.370  H1  A1BZD 27 
A1BZD H2  H2  H 0 1 N N N N N N 16.577 2.821  -21.356 1.964  -2.455 -0.925 H2  A1BZD 28 
A1BZD H3  H3  H 0 1 N N N N N N 17.978 5.204  -21.473 4.226  -2.226 -0.742 H3  A1BZD 29 
A1BZD H4  H4  H 0 1 N N N N N N 17.359 3.564  -21.082 2.773  -1.945 0.252  H4  A1BZD 30 
A1BZD H5  H5  H 0 1 N N N N N N 18.031 4.655  -18.934 4.123  -1.066 2.082  H5  A1BZD 31 
A1BZD H6  H6  H 0 1 N N N N N N 19.233 3.375  -19.312 4.819  -2.630 1.591  H6  A1BZD 32 
A1BZD H7  H7  H 0 1 N N N N N N 21.434 3.841  -22.248 5.533  0.113  -1.473 H7  A1BZD 33 
A1BZD H8  H8  H 0 1 N N N N N N 20.421 5.292  -22.556 4.747  1.587  -0.853 H8  A1BZD 34 
A1BZD H9  H9  H 0 1 N N N N N N 20.090 -0.391 -22.795 0.299  2.226  -0.213 H9  A1BZD 35 
A1BZD H10 H10 H 0 1 N N N N N N 13.834 -0.477 -21.869 -4.435 -1.486 -1.656 H10 A1BZD 36 
A1BZD H11 H11 H 0 1 N N N N N N 12.931 -4.564 -22.250 -4.386 -4.556 1.209  H11 A1BZD 37 
A1BZD H12 H12 H 0 1 N N N N N N 21.653 4.308  -19.964 6.761  0.846  0.503  H12 A1BZD 38 
A1BZD H13 H13 H 0 1 N N N N N N 21.602 5.966  -20.652 5.256  0.962  1.447  H13 A1BZD 39 
# 
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 
A1BZD F3  C2  SING N N 1  
A1BZD C2  F4  SING N N 2  
A1BZD C2  C5  SING N N 3  
A1BZD C2  F1  SING N N 4  
A1BZD C5  C6  SING Y N 5  
A1BZD C5  C26 DOUB Y N 6  
A1BZD C6  C7  DOUB Y N 7  
A1BZD C26 N25 SING Y N 8  
A1BZD O18 C17 DOUB N N 9  
A1BZD O12 C8  SING Y N 10 
A1BZD O12 C11 SING Y N 11 
A1BZD C7  C8  SING N N 12 
A1BZD C7  C13 SING Y N 13 
A1BZD N25 C13 SING Y N 14 
A1BZD N25 C16 SING Y N 15 
A1BZD C8  C9  DOUB Y N 16 
A1BZD C11 N10 DOUB Y N 17 
A1BZD C13 N14 DOUB Y N 18 
A1BZD C17 C16 SING N N 19 
A1BZD C17 N19 SING N N 20 
A1BZD C16 C15 DOUB Y N 21 
A1BZD C9  N10 SING Y N 22 
A1BZD C24 N19 SING N N 23 
A1BZD C24 C23 SING N N 24 
A1BZD N14 C15 SING Y N 25 
A1BZD N19 C20 SING N N 26 
A1BZD C20 C21 SING N N 27 
A1BZD C23 O22 SING N N 28 
A1BZD O22 C21 SING N N 29 
A1BZD C6  H1  SING N N 30 
A1BZD C15 H2  SING N N 31 
A1BZD C20 H3  SING N N 32 
A1BZD C20 H4  SING N N 33 
A1BZD C21 H5  SING N N 34 
A1BZD C21 H6  SING N N 35 
A1BZD C24 H7  SING N N 36 
A1BZD C24 H8  SING N N 37 
A1BZD C26 H9  SING N N 38 
A1BZD C9  H10 SING N N 39 
A1BZD C11 H11 SING N N 40 
A1BZD C23 H12 SING N N 41 
A1BZD C23 H13 SING N N 42 
# 
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 
A1BZD SMILES           ACDLabs              14.52   "O=C(c1cnc2c(cc(cn12)C(F)(F)F)c1cnco1)N1CCOCC1"                                                                       
A1BZD InChI            InChI                1.06    "InChI=1S/C16H13F3N4O3/c17-16(18,19)10-5-11(13-7-20-9-26-13)14-21-6-12(23(14)8-10)15(24)22-1-3-25-4-2-22/h5-9H,1-4H2" 
A1BZD InChIKey         InChI                1.06    GILHOIQFFNXIHR-UHFFFAOYSA-N                                                                                           
A1BZD SMILES_CANONICAL CACTVS               3.385   "FC(F)(F)c1cn2c(cnc2c(c1)c3ocnc3)C(=O)N4CCOCC4"                                                                       
A1BZD SMILES           CACTVS               3.385   "FC(F)(F)c1cn2c(cnc2c(c1)c3ocnc3)C(=O)N4CCOCC4"                                                                       
A1BZD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(cn2c(cnc2c1c3cnco3)C(=O)N4CCOCC4)C(F)(F)F"                                                                       
A1BZD SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(cn2c(cnc2c1c3cnco3)C(=O)N4CCOCC4)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 
A1BZD "SYSTEMATIC NAME" ACDLabs              14.52   "(morpholin-4-yl)[(4R,8M)-8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]methanone" 
A1BZD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "morpholin-4-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 
A1BZD "Create component" 2025-03-06 RCSB 
A1BZD "Initial release"  2025-07-02 RCSB 
# 
