data_A1CEF
# 
_chem_comp.id                                    A1CEF 
_chem_comp.name                                  "5-(4-{[(2R)-6,6-dimethyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 F3 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-28 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        426.386 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEF 
_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        9OTW 
_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 
A1CEF C1  C1  C 0 1 N N N N N N 19.453 21.208 -51.995 -2.744 2.355  0.196  C1  A1CEF 1  
A1CEF C3  C2  C 0 1 N N N N N N 19.447 21.874 -50.655 -3.481 1.047  0.060  C3  A1CEF 2  
A1CEF C12 C3  C 0 1 Y N N N N N 21.763 22.888 -50.808 -1.297 -0.119 0.221  C12 A1CEF 3  
A1CEF C13 C4  C 0 1 Y N N N N N 21.759 23.439 -52.089 -0.702 -0.673 1.353  C13 A1CEF 4  
A1CEF C14 C5  C 0 1 Y N N N N N 22.945 23.728 -52.741 0.671  -0.661 1.485  C14 A1CEF 5  
A1CEF C15 C6  C 0 1 Y N N N N N 24.157 23.473 -52.116 1.460  -0.097 0.492  C15 A1CEF 6  
A1CEF C16 C7  C 0 1 Y N N N N N 24.178 22.943 -50.834 0.871  0.456  -0.636 C16 A1CEF 7  
A1CEF C17 C8  C 0 1 Y N N N N N 22.987 22.651 -50.189 -0.502 0.446  -0.775 C17 A1CEF 8  
A1CEF C19 C9  C 0 1 N N N N N N 25.207 24.497 -54.011 3.564  0.510  -0.434 C19 A1CEF 9  
A1CEF C20 C10 C 0 1 N N S N N N 26.591 24.849 -54.492 5.057  0.429  -0.109 C20 A1CEF 10 
A1CEF C22 C11 C 0 1 N N N N N N 27.574 26.340 -56.197 6.864  -1.117 0.170  C22 A1CEF 11 
A1CEF C23 C12 C 0 1 N N N N N N 28.354 27.008 -55.075 7.663  -0.376 -0.906 C23 A1CEF 12 
A1CEF C25 C13 C 0 1 N N N N N N 27.367 25.616 -53.446 5.856  1.169  -1.185 C25 A1CEF 13 
A1CEF C29 C14 C 0 1 N N N N N N 27.052 27.353 -57.205 7.208  -2.607 0.128  C29 A1CEF 14 
A1CEF C30 C15 C 0 1 N N N N N N 28.387 25.257 -56.881 7.214  -0.549 1.547  C30 A1CEF 15 
A1CEF N2  N1  N 0 1 N N N N N N 18.270 21.757 -49.963 -4.822 1.053  -0.078 N2  A1CEF 16 
A1CEF C4  C16 C 0 1 N N N N N N 20.492 22.589 -50.103 -2.774 -0.136 0.073  C4  A1CEF 17 
A1CEF C5  C17 C 0 1 N N N N N N 20.310 23.133 -48.816 -3.456 -1.358 -0.054 C5  A1CEF 18 
A1CEF C6  C18 C 0 1 N N N N N N 19.142 22.986 -48.132 -4.840 -1.341 -0.191 C6  A1CEF 19 
A1CEF C7  C19 C 0 1 N N N N N N 18.022 22.284 -48.719 -5.516 -0.094 -0.202 C7  A1CEF 20 
A1CEF O8  O1  O 0 1 N N N N N N 16.911 22.141 -48.217 -6.728 -0.060 -0.325 O8  A1CEF 21 
A1CEF C9  C20 C 0 1 N N N N N N 19.097 23.511 -46.745 -5.592 -2.599 -0.327 C9  A1CEF 22 
A1CEF N10 N2  N 0 1 N N N N N N 17.950 23.425 -46.081 -6.939 -2.580 -0.339 N10 A1CEF 23 
A1CEF O11 O2  O 0 1 N N N N N N 20.128 23.984 -46.255 -4.997 -3.655 -0.429 O11 A1CEF 24 
A1CEF O18 O3  O 0 1 N N N N N N 25.320 23.748 -52.795 2.812  -0.086 0.625  O18 A1CEF 25 
A1CEF O21 O4  O 0 1 N N N N N N 26.398 25.672 -55.670 5.466  -0.942 -0.080 O21 A1CEF 26 
A1CEF O24 O5  O 0 1 N N N N N N 28.590 26.112 -53.989 7.254  0.994  -0.935 O24 A1CEF 27 
A1CEF F26 F1  F 0 1 N N N N N N 19.377 22.079 -52.968 -1.373 2.106  0.320  F26 A1CEF 28 
A1CEF F27 F2  F 0 1 N N N N N N 18.409 20.405 -52.162 -2.975 3.141  -0.938 F27 A1CEF 29 
A1CEF F28 F3  F 0 1 N N N N N N 20.544 20.476 -52.182 -3.200 3.031  1.333  F28 A1CEF 30 
A1CEF H35 H1  H 0 1 N N N N N N 20.818 23.643 -52.579 -1.316 -1.111 2.126  H35 A1CEF 31 
A1CEF H36 H2  H 0 1 N N N N N N 22.927 24.151 -53.734 1.132  -1.090 2.362  H36 A1CEF 32 
A1CEF H37 H3  H 0 1 N N N N N N 25.120 22.758 -50.340 1.487  0.894  -1.407 H37 A1CEF 33 
A1CEF H38 H4  H 0 1 N N N N N N 23.009 22.234 -49.193 -0.960 0.876  -1.653 H38 A1CEF 34 
A1CEF H39 H5  H 0 1 N N N N N N 24.693 23.892 -54.772 3.272  1.554  -0.544 H39 A1CEF 35 
A1CEF H40 H6  H 0 1 N N N N N N 24.634 25.418 -53.827 3.365  -0.023 -1.365 H40 A1CEF 36 
A1CEF H41 H7  H 0 1 N N N N N N 27.136 23.929 -54.752 5.243  0.885  0.863  H41 A1CEF 37 
A1CEF H42 H8  H 0 1 N N N N N N 29.321 27.352 -55.469 8.727  -0.434 -0.674 H42 A1CEF 38 
A1CEF H43 H9  H 0 1 N N N N N N 27.780 27.871 -54.707 7.476  -0.833 -1.878 H43 A1CEF 39 
A1CEF H44 H10 H 0 1 N N N N N N 26.759 26.462 -53.093 5.608  0.764  -2.166 H44 A1CEF 40 
A1CEF H45 H11 H 0 1 N N N N N N 27.591 24.948 -52.601 5.610  2.231  -1.156 H45 A1CEF 41 
A1CEF H46 H12 H 0 1 N N N N N N 27.898 27.900 -57.647 8.275  -2.739 0.313  H46 A1CEF 42 
A1CEF H47 H13 H 0 1 N N N N N N 26.499 26.829 -57.999 6.639  -3.133 0.895  H47 A1CEF 43 
A1CEF H48 H14 H 0 1 N N N N N N 26.381 28.062 -56.698 6.957  -3.010 -0.852 H48 A1CEF 44 
A1CEF H49 H15 H 0 1 N N N N N N 29.301 25.697 -57.307 6.966  0.512  1.577  H49 A1CEF 45 
A1CEF H51 H16 H 0 1 N N N N N N 28.660 24.485 -56.147 6.644  -1.077 2.313  H51 A1CEF 46 
A1CEF H50 H17 H 0 1 N N N N N N 27.790 24.803 -57.685 8.280  -0.679 1.734  H50 A1CEF 47 
A1CEF H31 H18 H 0 1 N N N N N N 17.530 21.245 -50.400 -5.296 1.899  -0.088 H31 A1CEF 48 
A1CEF H32 H19 H 0 1 N N N N N N 21.120 23.682 -48.359 -2.915 -2.293 -0.046 H32 A1CEF 49 
A1CEF H34 H20 H 0 1 N N N N N N 17.893 23.752 -45.138 -7.413 -1.734 -0.331 H34 A1CEF 50 
A1CEF H33 H21 H 0 1 N N N N N N 17.144 23.033 -46.524 -7.436 -3.414 -0.355 H33 A1CEF 51 
# 
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 
A1CEF C1  C3  SING N N 1  
A1CEF C1  F26 SING N N 2  
A1CEF C1  F27 SING N N 3  
A1CEF C1  F28 SING N N 4  
A1CEF N2  C3  SING N N 5  
A1CEF N2  C7  SING N N 6  
A1CEF C3  C4  DOUB N N 7  
A1CEF C4  C5  SING N N 8  
A1CEF C4  C12 SING N N 9  
A1CEF C5  C6  DOUB N N 10 
A1CEF C6  C7  SING N N 11 
A1CEF C6  C9  SING N N 12 
A1CEF C7  O8  DOUB N N 13 
A1CEF C9  N10 SING N N 14 
A1CEF C9  O11 DOUB N N 15 
A1CEF C12 C13 DOUB Y N 16 
A1CEF C12 C17 SING Y N 17 
A1CEF C13 C14 SING Y N 18 
A1CEF C14 C15 DOUB Y N 19 
A1CEF C15 C16 SING Y N 20 
A1CEF C15 O18 SING N N 21 
A1CEF C16 C17 DOUB Y N 22 
A1CEF O18 C19 SING N N 23 
A1CEF C19 C20 SING N N 24 
A1CEF C20 O21 SING N N 25 
A1CEF C20 C25 SING N N 26 
A1CEF O21 C22 SING N N 27 
A1CEF C22 C23 SING N N 28 
A1CEF C22 C29 SING N N 29 
A1CEF C22 C30 SING N N 30 
A1CEF C23 O24 SING N N 31 
A1CEF O24 C25 SING N N 32 
A1CEF C13 H35 SING N N 33 
A1CEF C14 H36 SING N N 34 
A1CEF C16 H37 SING N N 35 
A1CEF C17 H38 SING N N 36 
A1CEF C19 H39 SING N N 37 
A1CEF C19 H40 SING N N 38 
A1CEF C20 H41 SING N N 39 
A1CEF C23 H42 SING N N 40 
A1CEF C23 H43 SING N N 41 
A1CEF C25 H44 SING N N 42 
A1CEF C25 H45 SING N N 43 
A1CEF C29 H46 SING N N 44 
A1CEF C29 H47 SING N N 45 
A1CEF C29 H48 SING N N 46 
A1CEF C30 H49 SING N N 47 
A1CEF C30 H51 SING N N 48 
A1CEF C30 H50 SING N N 49 
A1CEF N2  H31 SING N N 50 
A1CEF C5  H32 SING N N 51 
A1CEF N10 H34 SING N N 52 
A1CEF N10 H33 SING N N 53 
# 
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 
A1CEF SMILES           ACDLabs              14.52   "NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c1ccc(OCC2COCC(C)(C)O2)cc1"                                                                                                   
A1CEF InChI            InChI                1.06    "InChI=1S/C20H21F3N2O5/c1-19(2)10-28-8-13(30-19)9-29-12-5-3-11(4-6-12)14-7-15(17(24)26)18(27)25-16(14)20(21,22)23/h3-7,13H,8-10H2,1-2H3,(H2,24,26)(H,25,27)" 
A1CEF InChIKey         InChI                1.06    BAXQFLMNOAOCIU-UHFFFAOYSA-N                                                                                                                                  
A1CEF SMILES_CANONICAL CACTVS               3.385   "CC1(C)COC[C@@H](COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(N)=O)C(F)(F)F)O1"                                                                                            
A1CEF SMILES           CACTVS               3.385   "CC1(C)COC[CH](COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(N)=O)C(F)(F)F)O1"                                                                                              
A1CEF SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(COC[C@H](O1)COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F)C"                                                                                             
A1CEF SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(COCC(O1)COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F)C"                                                                                                 
# 
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 
A1CEF "SYSTEMATIC NAME" ACDLabs              14.52   "5-(4-{[(2R)-6,6-dimethyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide"         
A1CEF "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[4-[[(2~{S})-6,6-dimethyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxidanylidene-6-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CEF "Create component" 2025-05-28 RCSB 
A1CEF "Initial release"  2025-08-06 RCSB 
# 
