data_A1IA2
# 
_chem_comp.id                                    A1IA2 
_chem_comp.name                                  "(4~{a}~{R},8~{a}~{R})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 F3 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-09 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        425.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IA2 
_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        9F8C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IA2 C8  C1  C 0 1 N N N N N N 118.922 20.763 -8.918  -7.405 1.378  0.465  C8  A1IA2 1  
A1IA2 C9  C2  C 0 1 N N N N N N 119.631 21.674 -9.884  -6.954 2.550  -0.361 C9  A1IA2 2  
A1IA2 C1  C3  C 0 1 N N R N N N 121.136 20.421 -7.757  -5.358 0.131  -0.012 C1  A1IA2 3  
A1IA2 C6  C4  C 0 1 N N N N N N 121.618 20.735 -6.337  -4.346 -0.559 0.904  C6  A1IA2 4  
A1IA2 C4  C5  C 0 1 N N N N N N 123.708 21.768 -7.212  -2.487 0.632  -0.344 C4  A1IA2 5  
A1IA2 C3  C6  C 0 1 N N N N N N 123.163 21.610 -8.631  -3.537 1.328  -1.219 C3  A1IA2 6  
A1IA2 C2  C7  C 0 1 N N R N N N 121.647 21.568 -8.630  -4.815 1.507  -0.403 C2  A1IA2 7  
A1IA2 N5  N1  N 0 1 N N N N N N 123.084 20.809 -6.279  -3.054 -0.608 0.201  N5  A1IA2 8  
A1IA2 N7  N2  N 0 1 N N N N N N 119.684 20.257 -7.944  -6.651 0.284  0.645  N7  A1IA2 9  
A1IA2 O10 O1  O 0 1 N N N N N N 121.052 21.477 -9.929  -5.816 2.195  -1.154 O10 A1IA2 10 
A1IA2 O13 O2  O 0 1 N N N N N N 117.738 20.469 -9.063  -8.494 1.427  0.995  O13 A1IA2 11 
A1IA2 C14 C8  C 0 1 N N N N N N 123.682 20.711 -5.028  -2.399 -1.777 0.059  C14 A1IA2 12 
A1IA2 N15 N3  N 0 1 N N N N N N 124.980 20.292 -5.052  -1.126 -1.787 -0.385 N15 A1IA2 13 
A1IA2 O16 O3  O 0 1 N N N N N N 123.103 20.926 -3.970  -2.956 -2.823 0.332  O16 A1IA2 14 
A1IA2 C17 C9  C 0 1 N N N N N N 125.793 20.451 -3.839  -0.567 -2.985 -1.026 C17 A1IA2 15 
A1IA2 C18 C10 C 0 1 N N N N N N 127.222 20.851 -4.188  0.732  -3.367 -0.308 C18 A1IA2 16 
A1IA2 C19 C11 C 0 1 N N N N N N 127.865 19.869 -5.170  1.676  -2.163 -0.294 C19 A1IA2 17 
A1IA2 C20 C12 C 0 1 N N N N N N 126.959 19.692 -6.385  1.022  -1.010 0.472  C20 A1IA2 18 
A1IA2 C21 C13 C 0 1 N N N N N N 125.548 19.290 -5.966  -0.274 -0.599 -0.242 C21 A1IA2 19 
A1IA2 C22 C14 C 0 1 N N N N N N 129.277 20.308 -5.574  2.987  -2.552 0.393  C22 A1IA2 20 
A1IA2 C23 C15 C 0 1 Y N N N N N 130.277 20.269 -4.447  3.961  -1.406 0.299  C23 A1IA2 21 
A1IA2 C24 C16 C 0 1 Y N N N N N 130.194 19.301 -3.457  4.818  -1.313 -0.783 C24 A1IA2 22 
A1IA2 C25 C17 C 0 1 Y N N N N N 131.061 19.308 -2.383  5.712  -0.263 -0.868 C25 A1IA2 23 
A1IA2 C26 C18 C 0 1 Y N N N N N 132.061 20.263 -2.288  5.749  0.696  0.127  C26 A1IA2 24 
A1IA2 C27 C19 C 0 1 Y N N N N N 132.136 21.240 -3.269  4.893  0.603  1.209  C27 A1IA2 25 
A1IA2 C28 C20 C 0 1 Y N N N N N 131.261 21.236 -4.337  3.996  -0.445 1.292  C28 A1IA2 26 
A1IA2 C29 C21 C 0 1 N N N N N N 133.121 20.152 -1.247  6.724  1.841  0.034  C29 A1IA2 27 
A1IA2 F30 F1  F 0 1 N N N N N N 134.129 19.359 -1.635  7.866  1.426  -0.660 F30 A1IA2 28 
A1IA2 F31 F2  F 0 1 N N N N N N 133.652 21.333 -0.939  6.127  2.908  -0.646 F31 A1IA2 29 
A1IA2 F32 F3  F 0 1 N N N N N N 132.668 19.636 -0.114  7.085  2.253  1.322  F32 A1IA2 30 
A1IA2 H1  H1  H 0 1 N N N N N N 119.434 22.715 -9.587  -7.766 2.862  -1.018 H1  A1IA2 31 
A1IA2 H2  H2  H 0 1 N N N N N N 119.224 21.497 -10.890 -6.686 3.375  0.299  H2  A1IA2 32 
A1IA2 H3  H3  H 0 1 N N N N N N 121.637 19.499 -8.086  -5.496 -0.470 -0.911 H3  A1IA2 33 
A1IA2 H4  H4  H 0 1 N N N N N N 121.197 21.701 -6.020  -4.240 0.008  1.829  H4  A1IA2 34 
A1IA2 H5  H5  H 0 1 N N N N N N 121.271 19.943 -5.657  -4.681 -1.571 1.128  H5  A1IA2 35 
A1IA2 H6  H6  H 0 1 N N N N N N 124.794 21.597 -7.226  -1.609 0.397  -0.947 H6  A1IA2 36 
A1IA2 H7  H7  H 0 1 N N N N N N 123.503 22.791 -6.863  -2.200 1.292  0.474  H7  A1IA2 37 
A1IA2 H8  H8  H 0 1 N N N N N N 123.548 20.674 -9.062  -3.164 2.303  -1.533 H8  A1IA2 38 
A1IA2 H9  H9  H 0 1 N N N N N N 123.499 22.461 -9.242  -3.746 0.715  -2.096 H9  A1IA2 39 
A1IA2 H10 H10 H 0 1 N N N N N N 121.301 22.502 -8.163  -4.591 2.077  0.499  H10 A1IA2 40 
A1IA2 H11 H11 H 0 1 N N N N N N 119.212 19.700 -7.260  -6.973 -0.423 1.226  H11 A1IA2 41 
A1IA2 H12 H12 H 0 1 N N N N N N 125.346 21.231 -3.206  -1.280 -3.805 -0.953 H12 A1IA2 42 
A1IA2 H13 H13 H 0 1 N N N N N N 125.810 19.498 -3.290  -0.358 -2.774 -2.075 H13 A1IA2 43 
A1IA2 H14 H14 H 0 1 N N N N N N 127.820 20.874 -3.265  0.507  -3.666 0.715  H14 A1IA2 44 
A1IA2 H15 H15 H 0 1 N N N N N N 127.210 21.852 -4.643  1.207  -4.196 -0.833 H15 A1IA2 45 
A1IA2 H16 H16 H 0 1 N N N N N N 127.948 18.895 -4.666  1.880  -1.849 -1.317 H16 A1IA2 46 
A1IA2 H17 H17 H 0 1 N N N N N N 127.378 18.909 -7.034  0.793  -1.327 1.489  H17 A1IA2 47 
A1IA2 H18 H18 H 0 1 N N N N N N 126.912 20.641 -6.939  1.707  -0.162 0.501  H18 A1IA2 48 
A1IA2 H19 H19 H 0 1 N N N N N N 124.912 19.213 -6.860  -0.037 -0.192 -1.225 H19 A1IA2 49 
A1IA2 H20 H20 H 0 1 N N N N N N 125.585 18.315 -5.458  -0.795 0.154  0.350  H20 A1IA2 50 
A1IA2 H21 H21 H 0 1 N N N N N N 129.631 19.641 -6.374  2.795  -2.780 1.441  H21 A1IA2 51 
A1IA2 H22 H22 H 0 1 N N N N N N 129.223 21.339 -5.953  3.408  -3.428 -0.099 H22 A1IA2 52 
A1IA2 H23 H23 H 0 1 N N N N N N 129.440 18.531 -3.528  4.788  -2.062 -1.560 H23 A1IA2 53 
A1IA2 H24 H24 H 0 1 N N N N N N 130.959 18.562 -1.609  6.381  -0.191 -1.713 H24 A1IA2 54 
A1IA2 H25 H25 H 0 1 N N N N N N 132.887 22.013 -3.197  4.923  1.352  1.987  H25 A1IA2 55 
A1IA2 H26 H26 H 0 1 N N N N N N 131.346 21.998 -5.097  3.324  -0.515 2.135  H26 A1IA2 56 
# 
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 
A1IA2 O10 C9  SING N N 1  
A1IA2 O10 C2  SING N N 2  
A1IA2 C9  C8  SING N N 3  
A1IA2 O13 C8  DOUB N N 4  
A1IA2 C8  N7  SING N N 5  
A1IA2 C3  C2  SING N N 6  
A1IA2 C3  C4  SING N N 7  
A1IA2 C2  C1  SING N N 8  
A1IA2 N7  C1  SING N N 9  
A1IA2 C1  C6  SING N N 10 
A1IA2 C4  N5  SING N N 11 
A1IA2 C20 C21 SING N N 12 
A1IA2 C20 C19 SING N N 13 
A1IA2 C6  N5  SING N N 14 
A1IA2 N5  C14 SING N N 15 
A1IA2 C21 N15 SING N N 16 
A1IA2 C22 C19 SING N N 17 
A1IA2 C22 C23 SING N N 18 
A1IA2 C19 C18 SING N N 19 
A1IA2 N15 C14 SING N N 20 
A1IA2 N15 C17 SING N N 21 
A1IA2 C14 O16 DOUB N N 22 
A1IA2 C23 C28 DOUB Y N 23 
A1IA2 C23 C24 SING Y N 24 
A1IA2 C28 C27 SING Y N 25 
A1IA2 C18 C17 SING N N 26 
A1IA2 C24 C25 DOUB Y N 27 
A1IA2 C27 C26 DOUB Y N 28 
A1IA2 C25 C26 SING Y N 29 
A1IA2 C26 C29 SING N N 30 
A1IA2 F30 C29 SING N N 31 
A1IA2 C29 F31 SING N N 32 
A1IA2 C29 F32 SING N N 33 
A1IA2 C9  H1  SING N N 34 
A1IA2 C9  H2  SING N N 35 
A1IA2 C1  H3  SING N N 36 
A1IA2 C6  H4  SING N N 37 
A1IA2 C6  H5  SING N N 38 
A1IA2 C4  H6  SING N N 39 
A1IA2 C4  H7  SING N N 40 
A1IA2 C3  H8  SING N N 41 
A1IA2 C3  H9  SING N N 42 
A1IA2 C2  H10 SING N N 43 
A1IA2 N7  H11 SING N N 44 
A1IA2 C17 H12 SING N N 45 
A1IA2 C17 H13 SING N N 46 
A1IA2 C18 H14 SING N N 47 
A1IA2 C18 H15 SING N N 48 
A1IA2 C19 H16 SING N N 49 
A1IA2 C20 H17 SING N N 50 
A1IA2 C20 H18 SING N N 51 
A1IA2 C21 H19 SING N N 52 
A1IA2 C21 H20 SING N N 53 
A1IA2 C22 H21 SING N N 54 
A1IA2 C22 H22 SING N N 55 
A1IA2 C24 H23 SING N N 56 
A1IA2 C25 H24 SING N N 57 
A1IA2 C27 H25 SING N N 58 
A1IA2 C28 H26 SING N N 59 
# 
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 
A1IA2 InChI            InChI                1.06  "InChI=1S/C21H26F3N3O3/c22-21(23,24)16-3-1-14(2-4-16)11-15-5-8-26(9-6-15)20(29)27-10-7-18-17(12-27)25-19(28)13-30-18/h1-4,15,17-18H,5-13H2,(H,25,28)/t17-,18-/m1/s1" 
A1IA2 InChIKey         InChI                1.06  YUPLWIRVNVZRHU-QZTJIDSGSA-N                                                                                                                                          
A1IA2 SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N3CC[C@H]4OCC(=O)N[C@@H]4C3)cc1"                                                                                                      
A1IA2 SMILES           CACTVS               3.385 "FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N3CC[CH]4OCC(=O)N[CH]4C3)cc1"                                                                                                         
A1IA2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC2CCN(CC2)C(=O)N3CC[C@@H]4[C@@H](C3)NC(=O)CO4)C(F)(F)F"                                                                                                   
A1IA2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC2CCN(CC2)C(=O)N3CCC4C(C3)NC(=O)CO4)C(F)(F)F"                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IA2 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(4~{a}~{R},8~{a}~{R})-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]carbonyl-4,4~{a},5,7,8,8~{a}-hexahydropyrido[4,3-b][1,4]oxazin-3-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 
A1IA2 "Create component" 2024-05-09 PDBE 
A1IA2 "Initial release"  2025-01-22 RCSB 
# 
