Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:

N-Acetyl-L-Glutamine image

View large 3D structure

Molecular Formula: C7 H12 N2 O4

Natural Isotopic Abundance Mass: 188.1811800000

Mono-Isotopic Molecular Masses:

  • C12N14: 188.079706884
  • C13N14: 195.103190749
  • C12N15: 190.07377667
  • C13N15: 197.097260535

InChI String: InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1

isomeric and canonical SMILES: CC(=O)NC(CCC(=O)N)C(=O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye
2-acetamido-4-carbamoyl-butanoic acid

IUPAC systematic
2-acetamido-4-aminocarbonyl-butanoic acid

PubChem Substance (SID):   85164974   680315
PubChem Compound (CID):   25561
KEGG: Compound ID   n/a
CAS Registry IDs:   2490-97-3   30703-24-3   7577-60-8
PDB Chemical Component   NLQ
Miscellaneous Databases and IDs:   NSC 186896   EINECS 219-647-7

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,