data_QCI
# 
_chem_comp.id                                    QCI 
_chem_comp.name                                  L-2-Aminoglutarimide 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H8 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               GLN 
_chem_comp.pdbx_synonyms                         "(3S)-3-azanylpiperidine-2,6-dione; (S)-2-Aminoglutarimide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-25 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        128.129 
_chem_comp.one_letter_code                       Q 
_chem_comp.three_letter_code                     QCI 
_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        8BC7 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
QCI NE2  N1 N 0 1 N N N N N N 22.451 12.910 25.928 -0.654 -1.058 -0.052 NE2  QCI 1  
QCI C    C1 C 0 1 N N N Y N Y 22.847 14.041 26.595 0.657  -0.817 0.103  C    QCI 2  
QCI CA   C2 C 0 1 N N S Y N N 24.201 14.003 27.250 1.170  0.573  0.371  CA   QCI 3  
QCI CB   C3 C 0 1 N N N N N N 24.595 12.681 27.677 0.219  1.592  -0.266 CB   QCI 4  
QCI CG   C4 C 0 1 N N N N N N 24.480 11.707 26.550 -1.194 1.343  0.272  CG   QCI 5  
QCI CD   C5 C 0 1 N N N N N N 23.168 11.752 25.859 -1.579 -0.088 0.005  CD   QCI 6  
QCI O    O1 O 0 1 N N N Y N Y 22.219 15.075 26.544 1.443  -1.736 0.026  O    QCI 7  
QCI OE1  O2 O 0 1 N N N N N N 22.782 10.835 25.214 -2.746 -0.370 -0.158 OE1  QCI 8  
QCI N    N2 N 0 1 N N N Y Y N 24.127 14.876 28.421 2.510  0.722  -0.211 N    QCI 9  
QCI HE21 H1 H 0 0 N N N N N N 21.570 12.936 25.456 -0.944 -1.969 -0.214 HE21 QCI 10 
QCI HA   H2 H 0 1 N N N Y N N 24.946 14.401 26.546 1.217  0.743  1.447  HA   QCI 11 
QCI HB3  H3 H 0 1 N N N N N N 23.942 12.358 28.502 0.537  2.602  -0.007 HB3  QCI 12 
QCI HB2  H4 H 0 1 N N N N N N 25.638 12.710 28.025 0.227  1.472  -1.350 HB2  QCI 13 
QCI HG3  H5 H 0 1 N N N N N N 24.628 10.693 26.950 -1.214 1.535  1.345  HG3  QCI 14 
QCI HG2  H6 H 0 1 N N N N N N 25.268 11.930 25.816 -1.898 2.008  -0.230 HG2  QCI 15 
QCI H    H7 H 0 1 N N N Y Y N 25.010 14.881 28.890 3.155  0.057  0.191  H    QCI 16 
QCI H2   H8 H 0 1 N Y N Y Y N 23.899 15.805 28.130 2.480  0.636  -1.215 H2   QCI 17 
# 
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 
QCI OE1 CD   DOUB N N 1  
QCI CD  NE2  SING N N 2  
QCI CD  CG   SING N N 3  
QCI O   C    DOUB N N 4  
QCI CG  CB   SING N N 5  
QCI C   CA   SING N N 6  
QCI CA  CB   SING N N 7  
QCI CA  N    SING N N 8  
QCI NE2 HE21 SING N N 9  
QCI CA  HA   SING N N 10 
QCI CB  HB3  SING N N 11 
QCI CB  HB2  SING N N 12 
QCI CG  HG3  SING N N 13 
QCI CG  HG2  SING N N 14 
QCI N   H    SING N N 15 
QCI N   H2   SING N N 16 
QCI C   NE2  SING N N 17 
# 
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 
QCI InChI            InChI                1.06    "InChI=1S/C5H8N2O2/c6-3-1-2-4(8)7-5(3)9/h3H,1-2,6H2,(H,7,8,9)/t3-/m0/s1" 
QCI InChIKey         InChI                1.06    NPWMTBZSRRLQNJ-VKHMYHEASA-N                                              
QCI SMILES_CANONICAL CACTVS               3.385   "N[C@H]1CCC(=O)NC1=O"                                                    
QCI SMILES           CACTVS               3.385   "N[CH]1CCC(=O)NC1=O"                                                     
QCI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1CC(=O)NC(=O)[C@H]1N"                                                  
QCI SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CC(=O)NC(=O)C1N"                                                      
# 
_pdbx_chem_comp_identifier.comp_id           QCI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "(3~{S})-3-azanylpiperidine-2,6-dione" 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 QCI "(3S)-3-azanylpiperidine-2,6-dione" PDB     ? 
2 QCI "(S)-2-Aminoglutarimide"            PUBCHEM ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QCI "Create component" 2022-10-27 PDBE 
QCI "Initial release"  2023-01-11 RCSB 
QCI "Modify backbone"  2023-11-03 PDBE 
QCI "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            QCI 
_pdbx_chem_comp_pcm.modified_residue_id                GLN 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_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      ? 
# 
