data_A1CEM
# 
_chem_comp.id                                    A1CEM 
_chem_comp.name                                  "5-{4-[(morpholin-4-yl)methyl]phenyl}-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 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                     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                        381.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEM 
_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        9OUC 
_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 
A1CEM C12 C1  C 0 1 N N N N N N 18.693 10.270 -19.893 -4.360 -0.508 -0.123 C12 A1CEM 1  
A1CEM C13 C2  C 0 1 N N N N N N 18.201 11.621 -19.710 -3.449 -1.595 -0.064 C13 A1CEM 2  
A1CEM C14 C3  C 0 1 N N N N N N 18.045 12.143 -18.462 -2.086 -1.329 0.018  C14 A1CEM 3  
A1CEM C15 C4  C 0 1 Y N N N N N 18.056 12.040 -15.988 -0.210 0.325  0.125  C15 A1CEM 4  
A1CEM C18 C5  C 0 1 Y N N N N N 19.060 12.160 -15.036 0.515  -0.019 1.265  C18 A1CEM 5  
A1CEM C19 C6  C 0 1 Y N N N N N 16.789 12.522 -15.678 0.431  0.962  -0.935 C19 A1CEM 6  
A1CEM C20 C7  C 0 1 N N N N N N 17.265 13.818 -12.132 3.963  1.224  0.366  C20 A1CEM 7  
A1CEM C21 C8  C 0 1 Y N N N N N 17.536 13.208 -13.489 2.493  0.906  0.281  C21 A1CEM 8  
A1CEM C22 C9  C 0 1 Y N N N N N 18.798 12.726 -13.802 1.862  0.273  1.337  C22 A1CEM 9  
A1CEM C23 C10 C 0 1 Y N N N N N 16.534 13.097 -14.445 1.778  1.250  -0.852 C23 A1CEM 10 
A1CEM C24 C11 C 0 1 N N N N N N 19.114 15.363 -11.944 6.156  0.456  -0.321 C24 A1CEM 11 
A1CEM C25 C12 C 0 1 N N N N N N 17.141 16.015 -13.140 4.594  -1.093 0.687  C25 A1CEM 12 
A1CEM C26 C13 C 0 1 N N N N N N 19.511 16.815 -11.903 6.914  -0.724 -0.933 C26 A1CEM 13 
A1CEM C27 C14 C 0 1 N N N N N N 17.615 17.442 -13.044 5.368  -2.258 0.065  C27 A1CEM 14 
A1CEM C10 C15 C 0 1 N N N N N N 18.791 10.107 -17.443 -2.586 1.026  -0.021 C10 A1CEM 15 
A1CEM C4  C16 C 0 1 N N N N N N 19.104 9.152  -16.310 -2.120 2.459  0.002  C4  A1CEM 16 
A1CEM C8  C17 C 0 1 N N N N N N 17.812 12.479 -20.856 -3.940 -2.981 -0.088 C8  A1CEM 17 
A1CEM C9  C18 C 0 1 N N N N N N 18.326 11.401 -17.297 -1.657 0.008  0.039  C9  A1CEM 18 
A1CEM F1  F1  F 0 1 N N N N N N 20.154 9.543  -15.602 -0.724 2.493  0.087  F1  A1CEM 19 
A1CEM F2  F2  F 0 1 N N N N N N 18.074 9.006  -15.470 -2.532 3.102  -1.169 F2  A1CEM 20 
A1CEM F3  F3  F 0 1 N N N N N N 19.414 7.932  -16.738 -2.671 3.110  1.111  F3  A1CEM 21 
A1CEM N11 N1  N 0 1 N N N N N N 18.965 9.598  -18.716 -3.904 0.758  -0.100 N11 A1CEM 22 
A1CEM N16 N2  N 0 1 N N N N N N 17.652 15.230 -12.011 4.739  0.095  -0.166 N16 A1CEM 23 
A1CEM N5  N3  N 0 1 N N N N N N 18.465 12.314 -21.999 -5.264 -3.229 -0.048 N5  A1CEM 24 
A1CEM O17 O1  O 0 1 N N N N N N 19.029 17.517 -13.036 6.736  -1.878 -0.106 O17 A1CEM 25 
A1CEM O6  O2  O 0 1 N N N N N N 16.918 13.324 -20.709 -3.150 -3.905 -0.145 O6  A1CEM 26 
A1CEM O7  O3  O 0 1 N N N N N N 18.859 9.706  -20.974 -5.557 -0.721 -0.200 O7  A1CEM 27 
A1CEM H31 H1  H 0 1 N N N N N N 17.694 13.159 -18.361 -1.371 -2.137 0.065  H31 A1CEM 28 
A1CEM H32 H2  H 0 1 N N N N N N 20.056 11.808 -15.262 0.023  -0.512 2.090  H32 A1CEM 29 
A1CEM H33 H3  H 0 1 N N N N N N 15.996 12.447 -16.407 -0.126 1.231  -1.821 H33 A1CEM 30 
A1CEM H34 H4  H 0 1 N N N N N N 17.824 13.243 -11.379 4.176  2.119  -0.217 H34 A1CEM 31 
A1CEM H35 H5  H 0 1 N N N N N N 16.187 13.739 -11.929 4.239  1.394  1.407  H35 A1CEM 32 
A1CEM H36 H6  H 0 1 N N N N N N 19.589 12.794 -13.070 2.424  0.007  2.220  H36 A1CEM 33 
A1CEM H37 H7  H 0 1 N N N N N N 15.543 13.464 -14.223 2.276  1.743  -1.674 H37 A1CEM 34 
A1CEM H39 H8  H 0 1 N N N N N N 19.482 14.862 -11.037 6.579  0.694  0.655  H39 A1CEM 35 
A1CEM H38 H9  H 0 1 N N N N N N 19.561 14.890 -12.831 6.242  1.323  -0.976 H38 A1CEM 36 
A1CEM H40 H10 H 0 1 N N N N N N 17.503 15.575 -14.081 3.540  -1.358 0.766  H40 A1CEM 37 
A1CEM H41 H11 H 0 1 N N N N N N 16.041 15.997 -13.126 4.992  -0.880 1.679  H41 A1CEM 38 
A1CEM H42 H12 H 0 1 N N N N N N 20.609 16.885 -11.879 6.526  -0.928 -1.931 H42 A1CEM 39 
A1CEM H43 H13 H 0 1 N N N N N N 19.095 17.274 -10.994 7.975  -0.482 -0.997 H43 A1CEM 40 
A1CEM H45 H14 H 0 1 N N N N N N 17.228 17.886 -12.115 5.311  -3.126 0.722  H45 A1CEM 41 
A1CEM H44 H15 H 0 1 N N N N N N 17.232 18.005 -13.907 4.935  -2.507 -0.904 H44 A1CEM 42 
A1CEM H30 H16 H 0 1 N N N N N N 19.317 8.665  -18.792 -4.537 1.492  -0.141 H30 A1CEM 43 
A1CEM H29 H18 H 0 1 N N N N N N 18.242 12.885 -22.789 -5.896 -2.493 -0.077 H29 A1CEM 44 
A1CEM H28 H19 H 0 1 N N N N N N 19.180 11.618 -22.071 -5.586 -4.142 0.010  H28 A1CEM 45 
# 
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 
A1CEM F1  C4  SING N N 1  
A1CEM F2  C4  SING N N 2  
A1CEM F3  C4  SING N N 3  
A1CEM C4  C10 SING N N 4  
A1CEM N5  C8  SING N N 5  
A1CEM O6  C8  DOUB N N 6  
A1CEM O7  C12 DOUB N N 7  
A1CEM C8  C13 SING N N 8  
A1CEM C9  C10 DOUB N N 9  
A1CEM C9  C14 SING N N 10 
A1CEM C9  C15 SING N N 11 
A1CEM C10 N11 SING N N 12 
A1CEM N11 C12 SING N N 13 
A1CEM C12 C13 SING N N 14 
A1CEM C13 C14 DOUB N N 15 
A1CEM C15 C18 DOUB Y N 16 
A1CEM C15 C19 SING Y N 17 
A1CEM N16 C20 SING N N 18 
A1CEM N16 C24 SING N N 19 
A1CEM N16 C25 SING N N 20 
A1CEM O17 C27 SING N N 21 
A1CEM O17 C26 SING N N 22 
A1CEM C18 C22 SING Y N 23 
A1CEM C19 C23 DOUB Y N 24 
A1CEM C20 C21 SING N N 25 
A1CEM C21 C22 DOUB Y N 26 
A1CEM C21 C23 SING Y N 27 
A1CEM C24 C26 SING N N 28 
A1CEM C25 C27 SING N N 29 
A1CEM C14 H31 SING N N 30 
A1CEM C18 H32 SING N N 31 
A1CEM C19 H33 SING N N 32 
A1CEM C20 H34 SING N N 33 
A1CEM C20 H35 SING N N 34 
A1CEM C22 H36 SING N N 35 
A1CEM C23 H37 SING N N 36 
A1CEM C24 H39 SING N N 37 
A1CEM C24 H38 SING N N 38 
A1CEM C25 H40 SING N N 39 
A1CEM C25 H41 SING N N 40 
A1CEM C26 H42 SING N N 41 
A1CEM C26 H43 SING N N 42 
A1CEM C27 H45 SING N N 43 
A1CEM C27 H44 SING N N 44 
A1CEM N11 H30 SING N N 45 
A1CEM N5  H29 SING N N 46 
A1CEM N5  H28 SING N N 47 
# 
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 
A1CEM SMILES           ACDLabs              14.52   "NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c1ccc(cc1)CN1CCOCC1"                                                                                            
A1CEM InChI            InChI                1.06    "InChI=1S/C18H18F3N3O3/c19-18(20,21)15-13(9-14(16(22)25)17(26)23-15)12-3-1-11(2-4-12)10-24-5-7-27-8-6-24/h1-4,9H,5-8,10H2,(H2,22,25)(H,23,26)" 
A1CEM InChIKey         InChI                1.06    GWUOZGGTMJELQQ-UHFFFAOYSA-N                                                                                                                    
A1CEM SMILES_CANONICAL CACTVS               3.385   "NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c2ccc(CN3CCOCC3)cc2"                                                                                            
A1CEM SMILES           CACTVS               3.385   "NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c2ccc(CN3CCOCC3)cc2"                                                                                            
A1CEM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1CN2CCOCC2)C3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F"                                                                                          
A1CEM SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1CN2CCOCC2)C3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F"                                                                                          
# 
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 
A1CEM "SYSTEMATIC NAME" ACDLabs              14.52   "5-{4-[(morpholin-4-yl)methyl]phenyl}-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide"    
A1CEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-[4-(morpholin-4-ylmethyl)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 
A1CEM "Create component" 2025-05-29 RCSB 
A1CEM "Initial release"  2025-08-06 RCSB 
# 
