data_A1IGS
# 
_chem_comp.id                                    A1IGS 
_chem_comp.name                                  "(4R)-4-pyridin-4-ylpyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-01 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        162.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGS 
_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        9FWK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IGS C4   C1  C 0 1 N N R N N N 14.064 -23.205 2.172  0.539  -0.772 -0.198 C4   A1IGS 1  
A1IGS C5   C2  C 0 1 Y N N N N N 13.637 -21.759 2.056  -0.894 -0.313 -0.109 C5   A1IGS 2  
A1IGS C6   C3  C 0 1 Y N N N N N 13.638 -21.110 0.835  -1.930 -1.142 -0.511 C6   A1IGS 3  
A1IGS C11  C4  C 0 1 N N N N N N 13.080 -24.103 2.936  1.207  -0.772 1.195  C11  A1IGS 4  
A1IGS C7   C5  C 0 1 Y N N N N N 13.218 -19.797 0.773  -3.232 -0.687 -0.415 C7   A1IGS 5  
A1IGS C9   C6  C 0 1 Y N N N N N 12.810 -19.739 3.007  -2.532 1.331  0.447  C9   A1IGS 6  
A1IGS C10  C7  C 0 1 Y N N N N N 13.212 -21.048 3.164  -1.207 0.945  0.381  C10  A1IGS 7  
A1IGS C3   C8  C 0 1 N N N N N N 15.390 -23.437 2.899  1.404  0.258  -0.962 C3   A1IGS 8  
A1IGS O1   O1  O 0 1 N N N N N N 16.085 -25.403 4.165  3.769  0.688  -0.675 O1   A1IGS 9  
A1IGS C2   C9  C 0 1 N N N N N N 15.211 -24.763 3.592  2.731  0.238  -0.236 C2   A1IGS 10 
A1IGS N8   N1  N 0 1 Y N N N N N 12.805 -19.104 1.834  -3.492 0.518  0.052  N8   A1IGS 11 
A1IGS N12  N2  N 0 1 N N N N N N 13.945 -25.136 3.476  2.593  -0.348 0.965  N12  A1IGS 12 
A1IGS H4   H1  H 0 1 N N N N N N 14.165 -23.611 1.155  0.604  -1.757 -0.661 H4   A1IGS 13 
A1IGS H6   H2  H 0 1 N N N N N N 13.963 -21.624 -0.058 -1.723 -2.130 -0.894 H6   A1IGS 14 
A1IGS H11B H3  H 0 0 N N N N N N 12.577 -23.546 3.740  0.701  -0.067 1.856  H11B A1IGS 15 
A1IGS H11A H4  H 0 0 N N N N N N 12.326 -24.531 2.259  1.185  -1.773 1.624  H11A A1IGS 16 
A1IGS H7   H5  H 0 1 N N N N N N 13.224 -19.304 -0.188 -4.045 -1.327 -0.726 H7   A1IGS 17 
A1IGS H9   H6  H 0 1 N N N N N N 12.481 -19.198 3.882  -2.785 2.310  0.828  H9   A1IGS 18 
A1IGS H10  H7  H 0 1 N N N N N N 13.195 -21.512 4.139  -0.425 1.616  0.706  H10  A1IGS 19 
A1IGS H3B  H8  H 0 1 N N N N N N 15.578 -22.638 3.631  1.532  -0.048 -2.000 H3B  A1IGS 20 
A1IGS H3A  H9  H 0 1 N N N N N N 16.224 -23.482 2.183  0.952  1.248  -0.910 H3A  A1IGS 21 
A1IGS H12  H10 H 0 1 N N N N N N 13.616 -26.044 3.736  3.316  -0.474 1.599  H12  A1IGS 22 
# 
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 
A1IGS O1  C2   DOUB N N 1  
A1IGS C2  C3   SING N N 2  
A1IGS C3  C4   SING N N 3  
A1IGS C4  C5   SING N N 4  
A1IGS C5  C6   DOUB Y N 5  
A1IGS C6  C7   SING Y N 6  
A1IGS C7  N8   DOUB Y N 7  
A1IGS N8  C9   SING Y N 8  
A1IGS C9  C10  DOUB Y N 9  
A1IGS C4  C11  SING N N 10 
A1IGS C11 N12  SING N N 11 
A1IGS N12 C2   SING N N 12 
A1IGS C10 C5   SING Y N 13 
A1IGS C4  H4   SING N N 14 
A1IGS C6  H6   SING N N 15 
A1IGS C11 H11B SING N N 16 
A1IGS C11 H11A SING N N 17 
A1IGS C7  H7   SING N N 18 
A1IGS C9  H9   SING N N 19 
A1IGS C10 H10  SING N N 20 
A1IGS C3  H3B  SING N N 21 
A1IGS C3  H3A  SING N N 22 
A1IGS N12 H12  SING N N 23 
# 
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 
A1IGS InChI            InChI                1.06  "InChI=1S/C9H10N2O/c12-9-5-8(6-11-9)7-1-3-10-4-2-7/h1-4,8H,5-6H2,(H,11,12)" 
A1IGS InChIKey         InChI                1.06  NGECHVBQXAJIFW-UHFFFAOYSA-N                                                 
A1IGS SMILES_CANONICAL CACTVS               3.385 "O=C1C[C@@H](CN1)c2ccncc2"                                                  
A1IGS SMILES           CACTVS               3.385 "O=C1C[CH](CN1)c2ccncc2"                                                    
A1IGS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnccc1[C@H]2CC(=O)NC2"                                                   
A1IGS SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnccc1C2CC(=O)NC2"                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IGS 
_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~{R})-4-pyridin-4-ylpyrrolidin-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 
A1IGS "Create component" 2024-07-01 PDBE 
A1IGS "Initial release"  2025-08-20 RCSB 
# 
