data_A1IG7
# 
_chem_comp.id                                    A1IG7 
_chem_comp.name                                  "(5~{S})-5-methylpyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-03 
_chem_comp.pdbx_modified_date                    2025-11-27 
_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                        99.131 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IG7 
_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        8PQO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IG7 C2 C1 C 0 1 N N N N N N 22.911 25.933 1.861 -0.521 1.240  -0.362 C2 A1IG7 1  
A1IG7 C3 C2 C 0 1 N N N N N N 22.178 26.852 2.840 0.836  1.268  0.379  C3 A1IG7 2  
A1IG7 C4 C3 C 0 1 N N S N N N 22.365 26.170 4.202 1.163  -0.237 0.494  C4 A1IG7 3  
A1IG7 C6 C4 C 0 1 N N N N N N 23.079 24.620 2.567 -1.097 -0.119 -0.032 C6 A1IG7 4  
A1IG7 C9 C5 C 0 1 N N N N N N 23.491 26.758 5.032 2.036  -0.681 -0.681 C9 A1IG7 5  
A1IG7 N7 N1 N 0 1 N N N Y Y N 22.608 24.753 3.875 -0.134 -0.924 0.450  N7 A1IG7 6  
A1IG7 O8 O1 O 0 1 N N N N N N 23.581 23.616 2.083 -2.258 -0.436 -0.180 O8 A1IG7 7  
A1IG7 H1 H1 H 0 1 N N N N N N 23.893 26.356 1.603 -1.174 2.031  0.007  H1 A1IG7 8  
A1IG7 H2 H2 H 0 1 N N N N N N 22.317 25.800 0.945 -0.371 1.340  -1.437 H2 A1IG7 9  
A1IG7 H3 H3 H 0 1 N N N N N N 22.625 27.857 2.842 1.592  1.787  -0.210 H3 A1IG7 10 
A1IG7 H4 H4 H 0 1 N N N N N N 21.111 26.925 2.583 0.733  1.721  1.365  H4 A1IG7 11 
A1IG7 H5 H5 H 0 1 N N N N N N 21.426 26.257 4.768 1.668  -0.443 1.438  H5 A1IG7 12 
A1IG7 H6 H6 H 0 1 N N N N N N 23.562 26.219 5.988 2.967  -0.113 -0.676 H6 A1IG7 13 
A1IG7 H7 H7 H 0 1 N N N N N N 24.440 26.660 4.484 2.259  -1.744 -0.587 H7 A1IG7 14 
A1IG7 H8 H8 H 0 1 N N N N N N 23.287 27.822 5.225 1.506  -0.502 -1.616 H8 A1IG7 15 
A1IG7 H9 H9 H 0 1 N Y N Y Y N 22.456 23.991 4.504 -0.278 -1.841 0.733  H9 A1IG7 16 
# 
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 
A1IG7 C2 C6 SING N N 1  
A1IG7 C2 C3 SING N N 2  
A1IG7 O8 C6 DOUB N N 3  
A1IG7 C6 N7 SING N N 4  
A1IG7 C3 C4 SING N N 5  
A1IG7 N7 C4 SING N N 6  
A1IG7 C4 C9 SING N N 7  
A1IG7 C2 H1 SING N N 8  
A1IG7 C2 H2 SING N N 9  
A1IG7 C3 H3 SING N N 10 
A1IG7 C3 H4 SING N N 11 
A1IG7 C4 H5 SING N N 12 
A1IG7 C9 H6 SING N N 13 
A1IG7 C9 H7 SING N N 14 
A1IG7 C9 H8 SING N N 15 
A1IG7 N7 H9 SING N N 16 
# 
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 
A1IG7 InChI            InChI                1.06  "InChI=1S/C5H9NO/c1-4-2-3-5(7)6-4/h4H,2-3H2,1H3,(H,6,7)/t4-/m0/s1" 
A1IG7 InChIKey         InChI                1.06  YVIVRJLWYJGJTJ-BYPYZUCNSA-N                                        
A1IG7 SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CCC(=O)N1"                                                 
A1IG7 SMILES           CACTVS               3.385 "C[CH]1CCC(=O)N1"                                                  
A1IG7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCC(=O)N1"                                                 
A1IG7 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CCC(=O)N1"                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IG7 
_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        "(5~{S})-5-methylpyrrolidin-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 
A1IG7 "Create component" 2024-07-03 PDBE 
A1IG7 "Initial release"  2024-07-10 RCSB 
A1IG7 "Modify backbone"  2024-07-12 PDBE 
A1IG7 "Modify PCM"       2024-09-27 PDBE 
A1IG7 "Modify PCM"       2025-11-27 PDBE 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 A1IG7 ?   None "Non-standard residue"           "Amino-acid side chain and backbone" C-terminal     ?  ?  ? ? 
2 A1IG7 CYS None "Covalent chemical modification" "Amino-acid side chain"              "Any position" C3 SG ? ? 
# 
