data_A1IA3
# 
_chem_comp.id                                    A1IA3 
_chem_comp.name                                  "(4~{a}~{R},8~{a}~{S})-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                     A1IA3 
_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        9F8B 
_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 
A1IA3 C7  C1  C 0 1 Y N N N N N 130.438 20.375 -4.492  -3.748 1.307  0.687  C7  A1IA3 1  
A1IA3 C8  C2  C 0 1 Y N N N N N 130.402 19.363 -3.497  -4.734 1.502  -0.262 C8  A1IA3 2  
A1IA3 N2  N1  N 0 1 N N N N N N 125.243 20.589 -5.039  1.225  2.004  -0.444 N2  A1IA3 3  
A1IA3 C9  C3  C 0 1 Y N N N N N 131.323 19.354 -2.463  -5.642 0.496  -0.532 C9  A1IA3 4  
A1IA3 C1  C4  C 0 1 N N N N N N 123.892 20.906 -4.992  2.541  1.907  -0.170 C1  A1IA3 5  
A1IA3 C5  C5  C 0 1 N N N N N N 128.042 19.953 -5.183  -1.544 2.263  0.072  C5  A1IA3 6  
A1IA3 C6  C6  C 0 1 N N N N N N 129.442 20.438 -5.593  -2.762 2.407  0.986  C6  A1IA3 7  
A1IA3 C4  C7  C 0 1 N N N N N N 127.183 20.010 -6.431  -0.810 0.962  0.407  C4  A1IA3 8  
A1IA3 C3  C8  C 0 1 N N N N N N 125.753 19.583 -6.068  0.389  0.799  -0.533 C3  A1IA3 9  
A1IA3 C10 C9  C 0 1 Y N N N N N 132.302 20.329 -2.430  -5.563 -0.706 0.147  C10 A1IA3 10 
A1IA3 C11 C10 C 0 1 N N N N N N 133.369 20.279 -1.375  -6.554 -1.803 -0.147 C11 A1IA3 11 
A1IA3 F12 F1  F 0 1 N N N N N N 133.888 21.490 -1.072  -6.057 -2.618 -1.171 F12 A1IA3 12 
A1IA3 F13 F2  F 0 1 N N N N N N 132.950 19.754 -0.212  -6.753 -2.572 1.005  F13 A1IA3 13 
A1IA3 F14 F3  F 0 1 N N N N N N 134.413 19.510 -1.742  -7.769 -1.239 -0.548 F14 A1IA3 14 
A1IA3 C15 C11 C 0 1 Y N N N N N 132.393 21.313 -3.422  -4.577 -0.901 1.095  C15 A1IA3 15 
A1IA3 C16 C12 C 0 1 Y N N N N N 131.444 21.360 -4.442  -3.670 0.106  1.366  C16 A1IA3 16 
A1IA3 C17 C13 C 0 1 N N N N N N 127.461 20.865 -4.071  -0.603 3.445  0.287  C17 A1IA3 17 
A1IA3 C18 C14 C 0 1 N N N N N N 125.987 20.564 -3.778  0.599  3.316  -0.655 C18 A1IA3 18 
A1IA3 O19 O1  O 0 1 N N N N N N 123.281 21.054 -3.899  3.181  2.906  0.097  O19 A1IA3 19 
A1IA3 N20 N2  N 0 1 N N N N N N 123.229 21.056 -6.223  3.148  0.704  -0.193 N20 A1IA3 20 
A1IA3 C21 C15 C 0 1 N N N N N N 121.760 20.988 -6.300  4.384  0.471  0.563  C21 A1IA3 21 
A1IA3 C22 C16 C 0 1 N N R N N N 121.396 20.214 -7.592  5.465  -0.064 -0.383 C22 A1IA3 22 
A1IA3 C23 C17 C 0 1 N N S N N N 121.998 20.985 -8.842  4.924  -1.264 -1.160 C23 A1IA3 23 
A1IA3 C24 C18 C 0 1 N N N N N N 123.500 21.293 -8.701  3.670  -0.897 -1.941 C24 A1IA3 24 
A1IA3 C25 C19 C 0 1 N N N N N N 123.823 21.893 -7.309  2.583  -0.409 -0.970 C25 A1IA3 25 
A1IA3 O26 O2  O 0 1 N N N N N N 121.274 22.193 -8.989  4.673  -2.346 -0.263 O26 A1IA3 26 
A1IA3 C27 C20 C 0 1 N N N N N N 119.940 22.012 -9.395  5.875  -2.898 0.283  C27 A1IA3 27 
A1IA3 C28 C21 C 0 1 N N N N N N 119.270 20.783 -8.747  6.776  -1.798 0.768  C28 A1IA3 28 
A1IA3 N29 N3  N 0 1 N N N N N N 119.963 20.073 -7.840  6.611  -0.492 0.427  N29 A1IA3 29 
A1IA3 O30 O3  O 0 1 N N N N N N 118.099 20.546 -8.963  7.710  -2.087 1.484  O30 A1IA3 30 
A1IA3 H1  H1  H 0 1 N N N N N N 129.648 18.592 -3.547  -4.795 2.441  -0.792 H1  A1IA3 31 
A1IA3 H2  H2  H 0 1 N N N N N N 131.277 18.597 -1.694  -6.412 0.648  -1.273 H2  A1IA3 32 
A1IA3 H3  H3  H 0 1 N N N N N N 128.102 18.918 -4.815  -1.871 2.243  -0.968 H3  A1IA3 33 
A1IA3 H4  H4  H 0 1 N N N N N N 129.799 19.809 -6.422  -3.233 3.375  0.813  H4  A1IA3 34 
A1IA3 H5  H5  H 0 1 N N N N N N 129.363 21.482 -5.932  -2.445 2.338  2.027  H5  A1IA3 35 
A1IA3 H6  H6  H 0 1 N N N N N N 127.591 19.328 -7.192  -0.461 0.997  1.439  H6  A1IA3 36 
A1IA3 H7  H7  H 0 1 N N N N N N 127.173 21.036 -6.826  -1.489 0.119  0.280  H7  A1IA3 37 
A1IA3 H8  H8  H 0 1 N N N N N N 125.114 19.599 -6.963  0.036  0.674  -1.556 H8  A1IA3 38 
A1IA3 H9  H9  H 0 1 N N N N N N 125.757 18.570 -5.638  0.971  -0.073 -0.235 H9  A1IA3 39 
A1IA3 H10 H10 H 0 1 N N N N N N 133.197 22.034 -3.397  -4.515 -1.840 1.625  H10 A1IA3 40 
A1IA3 H11 H11 H 0 1 N N N N N N 131.480 22.143 -5.185  -2.899 -0.047 2.108  H11 A1IA3 41 
A1IA3 H12 H12 H 0 1 N N N N N N 128.042 20.713 -3.150  -1.131 4.374  0.071  H12 A1IA3 42 
A1IA3 H13 H13 H 0 1 N N N N N N 127.550 21.913 -4.392  -0.260 3.454  1.321  H13 A1IA3 43 
A1IA3 H14 H14 H 0 1 N N N N N N 125.583 21.325 -3.094  1.320  4.104  -0.437 H14 A1IA3 44 
A1IA3 H15 H15 H 0 1 N N N N N N 125.897 19.570 -3.315  0.264  3.400  -1.689 H15 A1IA3 45 
A1IA3 H16 H16 H 0 1 N N N N N N 121.339 22.003 -6.339  4.720  1.408  1.008  H16 A1IA3 46 
A1IA3 H17 H17 H 0 1 N N N N N N 121.362 20.460 -5.421  4.196  -0.259 1.351  H17 A1IA3 47 
A1IA3 H18 H18 H 0 1 N N N N N N 121.864 19.219 -7.547  5.772  0.719  -1.077 H18 A1IA3 48 
A1IA3 H19 H19 H 0 1 N N N N N N 121.856 20.350 -9.729  5.693  -1.583 -1.863 H19 A1IA3 49 
A1IA3 H20 H20 H 0 1 N N N N N N 124.071 20.362 -8.831  3.910  -0.119 -2.665 H20 A1IA3 50 
A1IA3 H21 H21 H 0 1 N N N N N N 123.793 22.014 -9.479  3.302  -1.778 -2.468 H21 A1IA3 51 
A1IA3 H22 H22 H 0 1 N N N N N N 124.914 21.934 -7.178  2.278  -1.228 -0.319 H22 A1IA3 52 
A1IA3 H23 H23 H 0 1 N N N N N N 123.408 22.910 -7.249  1.723  -0.047 -1.533 H23 A1IA3 53 
A1IA3 H24 H24 H 0 1 N N N N N N 119.366 22.909 -9.120  5.625  -3.555 1.117  H24 A1IA3 54 
A1IA3 H25 H25 H 0 1 N N N N N N 119.921 21.885 -10.488 6.390  -3.474 -0.486 H25 A1IA3 55 
A1IA3 H26 H26 H 0 1 N N N N N N 119.462 19.400 -7.296  7.255  0.162  0.742  H26 A1IA3 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 
A1IA3 C27 O26 SING N N 1  
A1IA3 C27 C28 SING N N 2  
A1IA3 O26 C23 SING N N 3  
A1IA3 O30 C28 DOUB N N 4  
A1IA3 C23 C24 SING N N 5  
A1IA3 C23 C22 SING N N 6  
A1IA3 C28 N29 SING N N 7  
A1IA3 C24 C25 SING N N 8  
A1IA3 N29 C22 SING N N 9  
A1IA3 C22 C21 SING N N 10 
A1IA3 C25 N20 SING N N 11 
A1IA3 C4  C3  SING N N 12 
A1IA3 C4  C5  SING N N 13 
A1IA3 C21 N20 SING N N 14 
A1IA3 N20 C1  SING N N 15 
A1IA3 C3  N2  SING N N 16 
A1IA3 C6  C5  SING N N 17 
A1IA3 C6  C7  SING N N 18 
A1IA3 C5  C17 SING N N 19 
A1IA3 N2  C1  SING N N 20 
A1IA3 N2  C18 SING N N 21 
A1IA3 C1  O19 DOUB N N 22 
A1IA3 C7  C16 DOUB Y N 23 
A1IA3 C7  C8  SING Y N 24 
A1IA3 C16 C15 SING Y N 25 
A1IA3 C17 C18 SING N N 26 
A1IA3 C8  C9  DOUB Y N 27 
A1IA3 C15 C10 DOUB Y N 28 
A1IA3 C9  C10 SING Y N 29 
A1IA3 C10 C11 SING N N 30 
A1IA3 F14 C11 SING N N 31 
A1IA3 C11 F12 SING N N 32 
A1IA3 C11 F13 SING N N 33 
A1IA3 C8  H1  SING N N 34 
A1IA3 C9  H2  SING N N 35 
A1IA3 C5  H3  SING N N 36 
A1IA3 C6  H4  SING N N 37 
A1IA3 C6  H5  SING N N 38 
A1IA3 C4  H6  SING N N 39 
A1IA3 C4  H7  SING N N 40 
A1IA3 C3  H8  SING N N 41 
A1IA3 C3  H9  SING N N 42 
A1IA3 C15 H10 SING N N 43 
A1IA3 C16 H11 SING N N 44 
A1IA3 C17 H12 SING N N 45 
A1IA3 C17 H13 SING N N 46 
A1IA3 C18 H14 SING N N 47 
A1IA3 C18 H15 SING N N 48 
A1IA3 C21 H16 SING N N 49 
A1IA3 C21 H17 SING N N 50 
A1IA3 C22 H18 SING N N 51 
A1IA3 C23 H19 SING N N 52 
A1IA3 C24 H20 SING N N 53 
A1IA3 C24 H21 SING N N 54 
A1IA3 C25 H22 SING N N 55 
A1IA3 C25 H23 SING N N 56 
A1IA3 C27 H24 SING N N 57 
A1IA3 C27 H25 SING N N 58 
A1IA3 N29 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 
A1IA3 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" 
A1IA3 InChIKey         InChI                1.06  YUPLWIRVNVZRHU-MSOLQXFVSA-N                                                                                                                                          
A1IA3 SMILES_CANONICAL CACTVS               3.385 "FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N3CC[C@@H]4OCC(=O)N[C@@H]4C3)cc1"                                                                                                     
A1IA3 SMILES           CACTVS               3.385 "FC(F)(F)c1ccc(CC2CCN(CC2)C(=O)N3CC[CH]4OCC(=O)N[CH]4C3)cc1"                                                                                                         
A1IA3 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"                                                                                                    
A1IA3 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           A1IA3 
_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}~{S})-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 
A1IA3 "Create component" 2024-05-09 PDBE 
A1IA3 "Initial release"  2025-01-22 RCSB 
# 
