data_A1CCA
# 
_chem_comp.id                                    A1CCA 
_chem_comp.name                                  "(4R)-1-[(3-methylpyridin-4-yl)methyl]-4-(3,4,5-trifluorophenyl)pyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 F3 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-12 
_chem_comp.pdbx_modified_date                    2025-09-05 
_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                        320.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CCA 
_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        ? 
_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 
A1CCA C2  C1  C 0 1 N N N N N N ? ? ? 1.403  -2.083 -0.829 C2  A1CCA 1  
A1CCA C6  C2  C 0 1 Y N N N N N ? ? ? -3.133 -1.185 0.631  C6  A1CCA 2  
A1CCA C7  C3  C 0 1 Y N N N N N ? ? ? -4.230 -0.352 0.487  C7  A1CCA 3  
A1CCA C5  C4  C 0 1 Y N N N N N ? ? ? -1.908 -0.812 0.109  C5  A1CCA 4  
A1CCA C4  C5  C 0 1 N N R N N N ? ? ? -0.714 -1.717 0.271  C4  A1CCA 5  
A1CCA C3  C6  C 0 1 N N N N N N ? ? ? -0.085 -2.054 -1.101 C3  A1CCA 6  
A1CCA C10 C7  C 0 1 Y N N N N N ? ? ? -2.871 1.227  -0.703 C10 A1CCA 7  
A1CCA C16 C8  C 0 1 N N N N N N ? ? ? 3.013  -1.340 0.912  C16 A1CCA 8  
A1CCA C17 C9  C 0 1 Y N N N N N ? ? ? 3.630  -0.051 0.433  C17 A1CCA 9  
A1CCA C18 C10 C 0 1 Y N N N N N ? ? ? 4.539  -0.045 -0.614 C18 A1CCA 10 
A1CCA C23 C11 C 0 1 N N N N N N ? ? ? 2.310  1.204  2.163  C23 A1CCA 11 
A1CCA C9  C12 C 0 1 Y N N N N N ? ? ? -4.099 0.855  -0.180 C9  A1CCA 12 
A1CCA C12 C13 C 0 1 Y N N N N N ? ? ? -1.778 0.389  -0.562 C12 A1CCA 13 
A1CCA C14 C14 C 0 1 N N N N N N ? ? ? 0.445  -0.981 0.977  C14 A1CCA 14 
A1CCA C19 C15 C 0 1 Y N N N N N ? ? ? 5.083  1.156  -1.026 C19 A1CCA 15 
A1CCA C21 C16 C 0 1 Y N N N N N ? ? ? 3.883  2.320  0.559  C21 A1CCA 16 
A1CCA C22 C17 C 0 1 Y N N N N N ? ? ? 3.297  1.158  1.025  C22 A1CCA 17 
A1CCA F11 F1  F 0 1 N N N N N N ? ? ? -2.743 2.401  -1.359 F11 A1CCA 18 
A1CCA F13 F2  F 0 1 N N N N N N ? ? ? -5.169 1.669  -0.322 F13 A1CCA 19 
A1CCA F8  F3  F 0 1 N N N N N N ? ? ? -5.426 -0.717 0.997  F8  A1CCA 20 
A1CCA N15 N1  N 0 1 N N N N N N ? ? ? 1.671  -1.480 0.342  N15 A1CCA 21 
A1CCA N20 N2  N 0 1 Y N N N N N ? ? ? 4.748  2.287  -0.436 N20 A1CCA 22 
A1CCA O1  O1  O 0 1 N N N N N N ? ? ? 2.233  -2.581 -1.560 O1  A1CCA 23 
A1CCA H1  H1  H 0 1 N N N N N N ? ? ? -3.233 -2.124 1.154  H1  A1CCA 24 
A1CCA H2  H2  H 0 1 N N N N N N ? ? ? -0.986 -2.625 0.809  H2  A1CCA 25 
A1CCA H3  H3  H 0 1 N N N N N N ? ? ? -0.325 -1.281 -1.831 H3  A1CCA 26 
A1CCA H4  H4  H 0 1 N N N N N N ? ? ? -0.428 -3.028 -1.449 H4  A1CCA 27 
A1CCA H5  H5  H 0 1 N N N N N N ? ? ? 3.632  -2.179 0.594  H5  A1CCA 28 
A1CCA H6  H6  H 0 1 N N N N N N ? ? ? 2.947  -1.329 2.000  H6  A1CCA 29 
A1CCA H7  H7  H 0 1 N N N N N N ? ? ? 4.817  -0.967 -1.102 H7  A1CCA 30 
A1CCA H8  H8  H 0 1 N N N N N N ? ? ? 2.841  1.097  3.109  H8  A1CCA 31 
A1CCA H9  H9  H 0 1 N N N N N N ? ? ? 1.783  2.158  2.148  H9  A1CCA 32 
A1CCA H10 H10 H 0 1 N N N N N N ? ? ? 1.593  0.391  2.055  H10 A1CCA 33 
A1CCA H11 H11 H 0 1 N N N N N N ? ? ? -0.820 0.679  -0.969 H11 A1CCA 34 
A1CCA H12 H12 H 0 1 N N N N N N ? ? ? 0.355  0.095  0.829  H12 A1CCA 35 
A1CCA H13 H13 H 0 1 N N N N N N ? ? ? 0.448  -1.215 2.042  H13 A1CCA 36 
A1CCA H14 H14 H 0 1 N N N N N N ? ? ? 5.792  1.170  -1.841 H14 A1CCA 37 
A1CCA H15 H15 H 0 1 N N N N N N ? ? ? 3.633  3.265  1.018  H15 A1CCA 38 
# 
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 
A1CCA F8  C7  SING N N 1  
A1CCA C7  C6  DOUB Y N 2  
A1CCA C7  C9  SING Y N 3  
A1CCA F13 C9  SING N N 4  
A1CCA C6  C5  SING Y N 5  
A1CCA C9  C10 DOUB Y N 6  
A1CCA O1  C2  DOUB N N 7  
A1CCA C2  C3  SING N N 8  
A1CCA C2  N15 SING N N 9  
A1CCA C5  C4  SING N N 10 
A1CCA C5  C12 DOUB Y N 11 
A1CCA C10 C12 SING Y N 12 
A1CCA C10 F11 SING N N 13 
A1CCA C3  C4  SING N N 14 
A1CCA N15 C14 SING N N 15 
A1CCA N15 C16 SING N N 16 
A1CCA C14 C4  SING N N 17 
A1CCA C16 C17 SING N N 18 
A1CCA C23 C22 SING N N 19 
A1CCA C17 C22 DOUB Y N 20 
A1CCA C17 C18 SING Y N 21 
A1CCA C22 C21 SING Y N 22 
A1CCA C18 C19 DOUB Y N 23 
A1CCA C21 N20 DOUB Y N 24 
A1CCA C19 N20 SING Y N 25 
A1CCA C6  H1  SING N N 26 
A1CCA C4  H2  SING N N 27 
A1CCA C3  H3  SING N N 28 
A1CCA C3  H4  SING N N 29 
A1CCA C16 H5  SING N N 30 
A1CCA C16 H6  SING N N 31 
A1CCA C18 H7  SING N N 32 
A1CCA C23 H8  SING N N 33 
A1CCA C23 H9  SING N N 34 
A1CCA C23 H10 SING N N 35 
A1CCA C12 H11 SING N N 36 
A1CCA C14 H12 SING N N 37 
A1CCA C14 H13 SING N N 38 
A1CCA C19 H14 SING N N 39 
A1CCA C21 H15 SING N N 40 
# 
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 
A1CCA SMILES           ACDLabs              14.52   "Fc1cc(cc(F)c1F)C1CC(=O)N(Cc2ccncc2C)C1"                                                                                       
A1CCA InChI            InChI                1.06    "InChI=1S/C17H15F3N2O/c1-10-7-21-3-2-11(10)8-22-9-13(6-16(22)23)12-4-14(18)17(20)15(19)5-12/h2-5,7,13H,6,8-9H2,1H3/t13-/m0/s1" 
A1CCA InChIKey         InChI                1.06    RFSDYRVOGWHOFT-ZDUSSCGKSA-N                                                                                                    
A1CCA SMILES_CANONICAL CACTVS               3.385   "Cc1cnccc1CN2C[C@H](CC2=O)c3cc(F)c(F)c(F)c3"                                                                                   
A1CCA SMILES           CACTVS               3.385   "Cc1cnccc1CN2C[CH](CC2=O)c3cc(F)c(F)c(F)c3"                                                                                    
A1CCA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cnccc1CN2C[C@H](CC2=O)c3cc(c(c(c3)F)F)F"                                                                                   
A1CCA SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cnccc1CN2CC(CC2=O)c3cc(c(c(c3)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 
A1CCA "SYSTEMATIC NAME" ACDLabs              14.52   "(4R)-1-[(3-methylpyridin-4-yl)methyl]-4-(3,4,5-trifluorophenyl)pyrrolidin-2-one"          
A1CCA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(4~{R})-1-[(3-methylpyridin-4-yl)methyl]-4-[3,4,5-tris(fluoranyl)phenyl]pyrrolidin-2-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 
A1CCA "Create component"   2025-05-12 RCSB 
A1CCA "Modify coordinates" 2025-09-04 RCSB 
A1CCA "Initial release"    2025-09-10 RCSB 
# 
