data_A1CEO
# 
_chem_comp.id                                    A1CEO 
_chem_comp.name                                  "5-(4-{[(2R,6S)-6-(methoxymethyl)-6-methyl-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                               "C21 H23 F3 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-29 
_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                        456.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEO 
_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        9OUG 
_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 
A1CEO C1  C1  C 0 1 N N N N N N 26.939 27.783 -57.115 -6.951 1.227  -0.265 C1  A1CEO 1  
A1CEO C2  C2  C 0 1 N N S N N N 27.730 26.812 -56.258 -6.445 -0.191 0.005  C2  A1CEO 2  
A1CEO C3  C3  C 0 1 N N N N N N 28.679 25.995 -57.115 -6.758 -0.580 1.451  C3  A1CEO 3  
A1CEO O1  O1  O 0 1 N N N N N N 28.924 26.799 -54.120 -6.577 -2.475 -0.768 O1  A1CEO 4  
A1CEO O2  O2  O 0 1 N N N N N N 25.900 24.414 -52.691 -2.314 -0.684 0.628  O2  A1CEO 5  
A1CEO O3  O3  O 0 1 N N N N N N 20.532 24.269 -46.472 5.943  -3.283 0.472  O3  A1CEO 6  
A1CEO C11 C4  C 0 1 Y N N N N N 22.353 23.093 -50.958 1.774  -0.253 0.238  C11 A1CEO 7  
A1CEO C12 C5  C 0 1 Y N N N N N 23.587 22.854 -50.362 1.065  -1.039 -0.668 C12 A1CEO 8  
A1CEO C13 C6  C 0 1 Y N N N N N 24.760 23.293 -50.955 -0.300 -1.182 -0.535 C13 A1CEO 9  
A1CEO C14 C7  C 0 1 N N N N N N 21.099 22.691 -50.271 3.243  -0.097 0.097  C14 A1CEO 10 
A1CEO C15 C8  C 0 1 N N N N N N 20.889 23.197 -48.966 4.090  -1.204 0.275  C15 A1CEO 11 
A1CEO C16 C9  C 0 1 N N N N N N 19.691 23.079 -48.323 5.463  -1.026 0.136  C16 A1CEO 12 
A1CEO C17 C10 C 0 1 N N N N N N 19.574 23.655 -46.959 6.384  -2.160 0.313  C17 A1CEO 13 
A1CEO C18 C11 C 0 1 N N N N N N 18.587 22.410 -48.977 5.962  0.264  -0.179 C18 A1CEO 14 
A1CEO C19 C12 C 0 1 N N N N N N 20.067 21.999 -50.879 3.782  1.134  -0.213 C19 A1CEO 15 
A1CEO C20 C13 C 0 1 N N N N N N 20.059 21.447 -52.286 2.868  2.316  -0.407 C20 A1CEO 16 
A1CEO F2  F1  F 0 1 N N N N N N 19.150 20.492 -52.444 2.471  2.808  0.841  F2  A1CEO 17 
A1CEO F   F2  F 0 1 N N N N N N 19.794 22.399 -53.194 3.546  3.319  -1.110 F   A1CEO 18 
A1CEO F1  F3  F 0 1 N N N N N N 21.215 20.899 -52.631 1.740  1.920  -1.133 F1  A1CEO 19 
A1CEO N1  N1  N 0 1 N N N N N N 18.878 21.883 -50.222 5.114  1.296  -0.340 N1  A1CEO 20 
A1CEO O4  O4  O 0 1 N N N N N N 17.440 22.341 -48.534 7.162  0.438  -0.305 O4  A1CEO 21 
A1CEO N   N2  N 0 1 N N N N N N 18.428 23.483 -46.308 7.716  -1.955 0.299  N   A1CEO 22 
A1CEO C10 C14 C 0 1 Y N N N N N 22.319 23.801 -52.158 1.099  0.391  1.274  C10 A1CEO 23 
A1CEO C9  C15 C 0 1 Y N N N N N 23.487 24.255 -52.748 -0.266 0.246  1.401  C9  A1CEO 24 
A1CEO C8  C16 C 0 1 Y N N N N N 24.710 23.995 -52.149 -0.969 -0.543 0.500  C8  A1CEO 25 
A1CEO C7  C17 C 0 1 N N N N N N 26.074 24.292 -54.109 -2.974 -1.510 -0.333 C7  A1CEO 26 
A1CEO C6  C18 C 0 1 N N S N N N 27.231 25.151 -54.543 -4.473 -1.549 -0.030 C6  A1CEO 27 
A1CEO C5  C19 C 0 1 N N N N N N 27.835 26.077 -53.515 -5.164 -2.528 -0.983 C5  A1CEO 28 
A1CEO C4  C20 C 0 1 N N N N N N 28.513 27.617 -55.219 -7.136 -1.171 -0.949 C4  A1CEO 29 
A1CEO O5  O5  O 0 1 N N N N N N 26.751 25.931 -55.665 -5.032 -0.244 -0.211 O5  A1CEO 30 
A1CEO O   O6  O 0 1 N N N N N N 25.848 27.110 -57.731 -6.306 2.140  0.626  O   A1CEO 31 
A1CEO C   C21 C 0 1 N N N N N N 25.434 27.737 -58.942 -6.709 3.500  0.457  C   A1CEO 32 
A1CEO H4  H1  H 0 1 N N N N N N 27.595 28.201 -57.893 -6.725 1.504  -1.294 H4  A1CEO 33 
A1CEO H5  H2  H 0 1 N N N N N N 26.555 28.597 -56.483 -8.028 1.265  -0.106 H5  A1CEO 34 
A1CEO H8  H3  H 0 1 N N N N N N 29.242 25.298 -56.477 -7.835 -0.542 1.612  H8  A1CEO 35 
A1CEO H7  H4  H 0 1 N N N N N N 28.103 25.426 -57.860 -6.398 -1.591 1.642  H7  A1CEO 36 
A1CEO H6  H5  H 0 1 N N N N N N 29.380 26.669 -57.630 -6.264 0.116  2.129  H6  A1CEO 37 
A1CEO H17 H6  H 0 1 N N N N N N 23.631 22.319 -49.425 1.584  -1.536 -1.474 H17 A1CEO 38 
A1CEO H18 H7  H 0 1 N N N N N N 25.712 23.088 -50.487 -0.850 -1.791 -1.237 H18 A1CEO 39 
A1CEO H19 H8  H 0 1 N N N N N N 21.705 23.694 -48.462 3.683  -2.175 0.515  H19 A1CEO 40 
A1CEO H22 H9  H 0 1 N N N N N N 18.152 21.371 -50.681 5.468  2.173  -0.556 H22 A1CEO 41 
A1CEO H21 H10 H 0 1 N N N N N N 18.315 23.857 -45.387 8.323  -2.710 0.335  H21 A1CEO 42 
A1CEO H20 H11 H 0 1 N N N N N N 17.679 22.980 -46.739 8.067  -1.052 0.252  H20 A1CEO 43 
A1CEO H16 H12 H 0 1 N N N N N N 21.370 23.998 -52.634 1.645  1.005  1.975  H16 A1CEO 44 
A1CEO H15 H13 H 0 1 N N N N N N 23.445 24.811 -53.673 -0.790 0.746  2.203  H15 A1CEO 45 
A1CEO H13 H14 H 0 1 N N N N N N 25.158 24.622 -54.621 -2.816 -1.102 -1.332 H13 A1CEO 46 
A1CEO H14 H15 H 0 1 N N N N N N 26.279 23.242 -54.365 -2.567 -2.520 -0.285 H14 A1CEO 47 
A1CEO H   H16 H 0 1 N N N N N N 28.029 24.483 -54.900 -4.628 -1.872 1.000  H   A1CEO 48 
A1CEO H12 H17 H 0 1 N N N N N N 28.209 25.490 -52.664 -4.803 -3.539 -0.791 H12 A1CEO 49 
A1CEO H11 H18 H 0 1 N N N N N N 27.072 26.787 -53.164 -4.942 -2.250 -2.014 H11 A1CEO 50 
A1CEO H9  H19 H 0 1 N N N N N N 29.405 28.046 -55.698 -8.203 -1.198 -0.733 H9  A1CEO 51 
A1CEO H10 H20 H 0 1 N N N N N N 27.874 28.429 -54.841 -6.980 -0.847 -1.978 H10 A1CEO 52 
A1CEO H1  H21 H 0 1 N N N N N N 24.591 27.178 -59.375 -6.479 3.824  -0.558 H1  A1CEO 53 
A1CEO H3  H22 H 0 1 N N N N N N 25.120 28.770 -58.731 -7.782 3.585  0.631  H3  A1CEO 54 
A1CEO H2  H23 H 0 1 N N N N N N 26.272 27.747 -59.655 -6.175 4.129  1.169  H2  A1CEO 55 
# 
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 
A1CEO C   O   SING N N 1  
A1CEO O   C1  SING N N 2  
A1CEO C1  C2  SING N N 3  
A1CEO C3  C2  SING N N 4  
A1CEO C2  C4  SING N N 5  
A1CEO C4  O1  SING N N 6  
A1CEO O1  C5  SING N N 7  
A1CEO C5  C6  SING N N 8  
A1CEO C6  C7  SING N N 9  
A1CEO C7  O2  SING N N 10 
A1CEO O2  C8  SING N N 11 
A1CEO C8  C9  DOUB Y N 12 
A1CEO C9  C10 SING Y N 13 
A1CEO C10 C11 DOUB Y N 14 
A1CEO C12 C11 SING Y N 15 
A1CEO C13 C12 DOUB Y N 16 
A1CEO C8  C13 SING Y N 17 
A1CEO C11 C14 SING N N 18 
A1CEO C14 C15 SING N N 19 
A1CEO C15 C16 DOUB N N 20 
A1CEO C17 C16 SING N N 21 
A1CEO N   C17 SING N N 22 
A1CEO O3  C17 DOUB N N 23 
A1CEO C16 C18 SING N N 24 
A1CEO O4  C18 DOUB N N 25 
A1CEO C18 N1  SING N N 26 
A1CEO N1  C19 SING N N 27 
A1CEO C14 C19 DOUB N N 28 
A1CEO C19 C20 SING N N 29 
A1CEO F   C20 SING N N 30 
A1CEO F1  C20 SING N N 31 
A1CEO C20 F2  SING N N 32 
A1CEO O5  C6  SING N N 33 
A1CEO C2  O5  SING N N 34 
A1CEO C1  H4  SING N N 35 
A1CEO C1  H5  SING N N 36 
A1CEO C3  H8  SING N N 37 
A1CEO C3  H7  SING N N 38 
A1CEO C3  H6  SING N N 39 
A1CEO C12 H17 SING N N 40 
A1CEO C13 H18 SING N N 41 
A1CEO C15 H19 SING N N 42 
A1CEO N1  H22 SING N N 43 
A1CEO N   H21 SING N N 44 
A1CEO N   H20 SING N N 45 
A1CEO C10 H16 SING N N 46 
A1CEO C9  H15 SING N N 47 
A1CEO C7  H13 SING N N 48 
A1CEO C7  H14 SING N N 49 
A1CEO C6  H   SING N N 50 
A1CEO C5  H12 SING N N 51 
A1CEO C5  H11 SING N N 52 
A1CEO C4  H9  SING N N 53 
A1CEO C4  H10 SING N N 54 
A1CEO C   H1  SING N N 55 
A1CEO C   H3  SING N N 56 
A1CEO C   H2  SING N N 57 
# 
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 
A1CEO SMILES           ACDLabs              14.52   "NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c1ccc(OCC2COCC(C)(COC)O2)cc1"                                                                                                                      
A1CEO InChI            InChI                1.06    "InChI=1S/C21H23F3N2O6/c1-20(10-29-2)11-30-8-14(32-20)9-31-13-5-3-12(4-6-13)15-7-16(18(25)27)19(28)26-17(15)21(22,23)24/h3-7,14H,8-11H2,1-2H3,(H2,25,27)(H,26,28)/t14?,20-/m0/s1" 
A1CEO InChIKey         InChI                1.06    HXRWEQWZOYMDOW-LGTGAQBVSA-N                                                                                                                                                       
A1CEO SMILES_CANONICAL CACTVS               3.385   "COC[C@@]1(C)COC[C@@H](COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(N)=O)C(F)(F)F)O1"                                                                                                           
A1CEO SMILES           CACTVS               3.385   "COC[C]1(C)COC[CH](COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(N)=O)C(F)(F)F)O1"                                                                                                               
A1CEO SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@]1(COC[C@H](O1)COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F)COC"                                                                                                            
A1CEO 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)COC"                                                                                                                    
# 
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 
A1CEO "SYSTEMATIC NAME" ACDLabs              14.52   "5-(4-{[(2R,6S)-6-(methoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide"            
A1CEO "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[4-[[(2~{S},6~{S})-6-(methoxymethyl)-6-methyl-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 
A1CEO "Create component" 2025-05-29 RCSB 
A1CEO "Initial release"  2025-08-06 RCSB 
# 
