data_A1IGT
# 
_chem_comp.id                                    A1IGT 
_chem_comp.name                                  "(4S)-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                     A1IGT 
_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 
A1IGT C4   C1  C 0 1 N N S N N N -2.460 21.029 12.307 0.539  0.770  -0.205 C4   A1IGT 1  
A1IGT C5   C2  C 0 1 Y N N N N N -2.495 19.539 12.574 -0.894 0.313  -0.110 C5   A1IGT 2  
A1IGT C6   C3  C 0 1 Y N N N N N -1.334 18.862 12.899 -1.930 1.137  -0.521 C6   A1IGT 3  
A1IGT C7   C4  C 0 1 Y N N N N N -1.399 17.514 13.182 -3.232 0.684  -0.419 C7   A1IGT 4  
A1IGT C10  C5  C 0 1 Y N N N N N -3.675 18.818 12.548 -1.206 -0.944 0.384  C10  A1IGT 5  
A1IGT N12  N1  N 0 1 N N N N N N -3.868 22.833 11.757 2.593  0.359  0.961  N12  A1IGT 6  
A1IGT O1   O1  O 0 1 N N N N N N -3.448 24.228 13.495 3.768  -0.696 -0.668 O1   A1IGT 7  
A1IGT C2   C6  C 0 1 N N N N N N -3.393 23.128 12.958 2.731  -0.241 -0.234 C2   A1IGT 8  
A1IGT C3   C7  C 0 1 N N N N N N -2.772 21.886 13.533 1.403  -0.268 -0.958 C3   A1IGT 9  
A1IGT N8   N2  N 0 1 Y N N N N N -2.531 16.809 13.160 -3.492 -0.516 0.061  N8   A1IGT 10 
A1IGT C9   C8  C 0 1 Y N N N N N -3.643 17.471 12.845 -2.532 -1.329 0.456  C9   A1IGT 11 
A1IGT C11  C9  C 0 1 N N N N N N -3.441 21.547 11.229 1.208  0.786  1.187  C11  A1IGT 12 
A1IGT H4   H1  H 0 1 N N N N N N -1.443 21.285 11.974 0.603  1.749  -0.680 H4   A1IGT 13 
A1IGT H6   H2  H 0 1 N N N N N N -0.388 19.382 12.931 -1.723 2.122  -0.914 H6   A1IGT 14 
A1IGT H7   H3  H 0 1 N N N N N N -0.483 17.001 13.435 -4.045 1.320  -0.736 H7   A1IGT 15 
A1IGT H10  H4  H 0 1 N N N N N N -4.608 19.302 12.299 -0.424 -1.614 0.709  H10  A1IGT 16 
A1IGT H12  H5  H 0 1 N N N N N N -4.474 23.448 11.252 3.317  0.493  1.593  H12  A1IGT 17 
A1IGT H3A  H6  H 0 1 N N N N N N -1.852 22.128 14.085 0.952  -1.259 -0.891 H3A  A1IGT 18 
A1IGT H3B  H7  H 0 1 N N N N N N -3.476 21.370 14.202 1.530  0.025  -2.000 H3B  A1IGT 19 
A1IGT H9   H8  H 0 1 N N N N N N -4.573 16.922 12.821 -2.784 -2.305 0.843  H9   A1IGT 20 
A1IGT H11A H9  H 0 0 N N N N N N -2.934 21.667 10.260 1.187  1.793  1.605  H11A A1IGT 21 
A1IGT H11B H10 H 0 0 N N N N N N -4.296 20.865 11.114 0.703  0.089  1.856  H11B A1IGT 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 
A1IGT O1  C2   DOUB N N 1  
A1IGT C2  C3   SING N N 2  
A1IGT C3  C4   SING N N 3  
A1IGT C4  C5   SING N N 4  
A1IGT C5  C6   DOUB Y N 5  
A1IGT C6  C7   SING Y N 6  
A1IGT C7  N8   DOUB Y N 7  
A1IGT N8  C9   SING Y N 8  
A1IGT C9  C10  DOUB Y N 9  
A1IGT C4  C11  SING N N 10 
A1IGT C11 N12  SING N N 11 
A1IGT N12 C2   SING N N 12 
A1IGT C10 C5   SING Y N 13 
A1IGT C4  H4   SING N N 14 
A1IGT C6  H6   SING N N 15 
A1IGT C7  H7   SING N N 16 
A1IGT C10 H10  SING N N 17 
A1IGT N12 H12  SING N N 18 
A1IGT C3  H3A  SING N N 19 
A1IGT C3  H3B  SING N N 20 
A1IGT C9  H9   SING N N 21 
A1IGT C11 H11A SING N N 22 
A1IGT C11 H11B 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 
A1IGT 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)/t8-/m1/s1" 
A1IGT InChIKey         InChI                1.06  NGECHVBQXAJIFW-MRVPVSSYSA-N                                                           
A1IGT SMILES_CANONICAL CACTVS               3.385 "O=C1C[C@H](CN1)c2ccncc2"                                                             
A1IGT SMILES           CACTVS               3.385 "O=C1C[CH](CN1)c2ccncc2"                                                              
A1IGT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnccc1[C@@H]2CC(=O)NC2"                                                            
A1IGT SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnccc1C2CC(=O)NC2"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IGT 
_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~{S})-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 
A1IGT "Create component" 2024-07-01 PDBE 
A1IGT "Initial release"  2025-08-20 RCSB 
# 
