data_A1H4E
# 
_chem_comp.id                                    A1H4E 
_chem_comp.name                                  "4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 F3 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-13 
_chem_comp.pdbx_modified_date                    2024-03-15 
_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                        345.360 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H4E 
_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        8RXR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H4E C1  C1  C 0 1 N N R N N N -17.426 -36.510 30.541 3.962  -0.597 0.858  C1  A1H4E 1  
A1H4E C2  C2  C 0 1 N N N N N N -18.342 -35.750 31.492 4.767  0.656  1.217  C2  A1H4E 2  
A1H4E C3  C3  C 0 1 N N N N N N -16.842 -34.035 31.805 4.604  1.520  -1.016 C3  A1H4E 3  
A1H4E C7  C4  C 0 1 N N N N N N -14.060 -38.880 29.290 -0.054 -2.100 -0.276 C7  A1H4E 4  
A1H4E C8  C5  C 0 1 N N N N N N -12.751 -36.923 29.185 -0.693 0.130  -0.406 C8  A1H4E 5  
A1H4E C9  C6  C 0 1 N N N N N N -13.802 -36.179 29.739 0.763  0.543  -0.404 C9  A1H4E 6  
A1H4E C10 C7  C 0 1 N N N N N N -11.311 -34.906 29.203 -1.349 2.482  -0.670 C10 A1H4E 7  
A1H4E C11 C8  C 0 1 N N N N N N -9.816  -34.655 29.392 -2.016 3.301  0.440  C11 A1H4E 8  
A1H4E C12 C9  C 0 1 N N N N N N -9.092  -34.910 28.081 -3.516 2.999  0.461  C12 A1H4E 9  
A1H4E C13 C10 C 0 1 N N N N N N -9.373  -36.338 27.643 -3.735 1.514  0.758  C13 A1H4E 10 
A1H4E C14 C11 C 0 1 N N R N N N -10.839 -36.789 27.636 -3.088 0.675  -0.348 C14 A1H4E 11 
A1H4E C15 C12 C 0 1 N N N N N N -11.612 -36.416 26.346 -3.181 -0.809 0.013  C15 A1H4E 12 
A1H4E F2  F1  F 0 1 N N N N N N -11.058 -37.048 25.343 -2.748 -1.581 -1.071 F2  A1H4E 13 
A1H4E F   F2  F 0 1 N N N N N N -11.564 -35.104 26.186 -2.373 -1.071 1.124  F   A1H4E 14 
A1H4E F1  F3  F 0 1 N N N N N N -12.870 -36.852 26.358 -4.508 -1.133 0.315  F1  A1H4E 15 
A1H4E N2  N1  N 0 1 N N N N N N -11.534 -36.305 28.829 -1.676 1.063  -0.472 N2  A1H4E 16 
A1H4E N1  N2  N 0 1 N N N N N N -12.914 -38.241 28.964 -0.988 -1.143 -0.343 N1  A1H4E 17 
A1H4E O1  O1  O 0 1 N N N N N N -14.154 -40.132 29.091 -0.422 -3.262 -0.226 O1  A1H4E 18 
A1H4E C6  C13 C 0 1 N N N N N N -15.126 -38.171 29.867 1.333  -1.838 -0.267 C6  A1H4E 19 
A1H4E C5  C14 C 0 1 N N N N N N -15.001 -36.810 30.105 1.793  -0.567 -0.328 C5  A1H4E 20 
A1H4E N   N3  N 0 1 N N N N N N -16.048 -36.059 30.685 3.133  -0.294 -0.320 N   A1H4E 21 
A1H4E C   C15 C 0 1 N N N N N N -17.842 -36.329 29.085 3.063  -0.987 2.033  C   A1H4E 22 
A1H4E C4  C16 C 0 1 N N N N N N -15.854 -34.630 30.812 3.789  0.311  -1.490 C4  A1H4E 23 
A1H4E O   O2  O 0 1 N N N N N N -18.156 -34.354 31.422 5.460  1.120  0.056  O   A1H4E 24 
A1H4E H1  H1  H 0 1 N N N N N N -17.484 -37.581 30.787 4.642  -1.417 0.627  H1  A1H4E 25 
A1H4E H2  H2  H 0 1 N N N N N N -19.386 -35.980 31.235 4.091  1.434  1.572  H2  A1H4E 26 
A1H4E H3  H3  H 0 1 N N N N N N -18.136 -36.082 32.520 5.487  0.414  1.999  H3  A1H4E 27 
A1H4E H4  H4  H 0 1 N N N N N N -16.644 -34.445 32.806 5.206  1.900  -1.841 H4  A1H4E 28 
A1H4E H5  H5  H 0 1 N N N N N N -16.724 -32.942 31.827 3.927  2.302  -0.670 H5  A1H4E 29 
A1H4E H6  H6  H 0 1 N N N N N N -13.406 -35.701 30.647 0.951  1.114  -1.313 H6  A1H4E 30 
A1H4E H7  H7  H 0 1 N N N N N N -14.064 -35.405 29.002 0.922  1.207  0.445  H7  A1H4E 31 
A1H4E H8  H8  H 0 1 N N N N N N -11.694 -34.250 28.408 -1.721 2.811  -1.640 H8  A1H4E 32 
A1H4E H9  H9  H 0 1 N N N N N N -11.840 -34.690 30.143 -0.269 2.619  -0.627 H9  A1H4E 33 
A1H4E H10 H10 H 0 1 N N N N N N -9.425  -35.333 30.165 -1.578 3.034  1.402  H10 A1H4E 34 
A1H4E H11 H11 H 0 1 N N N N N N -9.655  -33.612 29.703 -1.860 4.363  0.251  H11 A1H4E 35 
A1H4E H12 H12 H 0 1 N N N N N N -8.010  -34.772 28.222 -3.996 3.599  1.233  H12 A1H4E 36 
A1H4E H13 H13 H 0 1 N N N N N N -9.455  -34.209 27.315 -3.948 3.243  -0.510 H13 A1H4E 37 
A1H4E H14 H14 H 0 1 N N N N N N -8.823  -37.007 28.321 -3.281 1.264  1.717  H14 A1H4E 38 
A1H4E H15 H15 H 0 1 N N N N N N -8.985  -36.454 26.620 -4.804 1.304  0.796  H15 A1H4E 39 
A1H4E H16 H16 H 0 1 N N N N N N -10.829 -37.888 27.685 -3.601 0.856  -1.292 H16 A1H4E 40 
A1H4E H17 H17 H 0 1 N N N N N N -16.041 -38.684 30.125 2.033  -2.658 -0.212 H17 A1H4E 41 
A1H4E H18 H18 H 0 1 N N N N N N -18.882 -36.665 28.956 2.447  -1.841 1.751  H18 A1H4E 42 
A1H4E H19 H19 H 0 1 N N N N N N -17.763 -35.267 28.811 3.681  -1.252 2.891  H19 A1H4E 43 
A1H4E H20 H20 H 0 1 N N N N N N -17.181 -36.925 28.438 2.421  -0.146 2.294  H20 A1H4E 44 
A1H4E H21 H21 H 0 1 N N N N N N -14.830 -34.435 31.162 3.035  0.635  -2.208 H21 A1H4E 45 
A1H4E H22 H22 H 0 1 N N N N N N -16.002 -34.158 29.830 4.452  -0.417 -1.957 H22 A1H4E 46 
# 
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 
A1H4E F2  C15 SING N N 1  
A1H4E F   C15 SING N N 2  
A1H4E C15 F1  SING N N 3  
A1H4E C15 C14 SING N N 4  
A1H4E C14 C13 SING N N 5  
A1H4E C14 N2  SING N N 6  
A1H4E C13 C12 SING N N 7  
A1H4E C12 C11 SING N N 8  
A1H4E N2  C8  SING N N 9  
A1H4E N2  C10 SING N N 10 
A1H4E N1  C8  DOUB N N 11 
A1H4E N1  C7  SING N N 12 
A1H4E C   C1  SING N N 13 
A1H4E O1  C7  DOUB N N 14 
A1H4E C8  C9  SING N N 15 
A1H4E C10 C11 SING N N 16 
A1H4E C7  C6  SING N N 17 
A1H4E C9  C5  SING N N 18 
A1H4E C6  C5  DOUB N N 19 
A1H4E C5  N   SING N N 20 
A1H4E C1  N   SING N N 21 
A1H4E C1  C2  SING N N 22 
A1H4E N   C4  SING N N 23 
A1H4E C4  C3  SING N N 24 
A1H4E O   C2  SING N N 25 
A1H4E O   C3  SING N N 26 
A1H4E C1  H1  SING N N 27 
A1H4E C2  H2  SING N N 28 
A1H4E C2  H3  SING N N 29 
A1H4E C3  H4  SING N N 30 
A1H4E C3  H5  SING N N 31 
A1H4E C9  H6  SING N N 32 
A1H4E C9  H7  SING N N 33 
A1H4E C10 H8  SING N N 34 
A1H4E C10 H9  SING N N 35 
A1H4E C11 H10 SING N N 36 
A1H4E C11 H11 SING N N 37 
A1H4E C12 H12 SING N N 38 
A1H4E C12 H13 SING N N 39 
A1H4E C13 H14 SING N N 40 
A1H4E C13 H15 SING N N 41 
A1H4E C14 H16 SING N N 42 
A1H4E C6  H17 SING N N 43 
A1H4E C   H18 SING N N 44 
A1H4E C   H19 SING N N 45 
A1H4E C   H20 SING N N 46 
A1H4E C4  H21 SING N N 47 
A1H4E C4  H22 SING N N 48 
# 
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 
A1H4E InChI            InChI                1.06  "InChI=1S/C16H22F3N3O2/c1-11-10-24-7-6-21(11)12-8-14(20-15(23)9-12)22-5-3-2-4-13(22)16(17,18)19/h9,11,13H,2-8,10H2,1H3/t11-,13-/m1/s1" 
A1H4E InChIKey         InChI                1.06  OTYQZXVFPRVZKW-DGCLKSJQSA-N                                                                                                            
A1H4E SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[C@@H]3C(F)(F)F"                                                                                  
A1H4E SMILES           CACTVS               3.385 "C[CH]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[CH]3C(F)(F)F"                                                                                      
A1H4E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[C@@H]3C(F)(F)F"                                                                                  
A1H4E SMILES           "OpenEye OEToolkits" 2.0.7 "CC1COCCN1C2=CC(=O)N=C(C2)N3CCCCC3C(F)(F)F"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H4E 
_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-[(3~{R})-3-methylmorpholin-4-yl]-2-[(2~{R})-2-(trifluoromethyl)piperidin-1-yl]-3~{H}-pyridin-6-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 
A1H4E "Create component" 2024-02-13 PDBE 
A1H4E "Initial release"  2024-03-20 RCSB 
# 
