Marvin  06141313572D          

 17 16  0  0  1  0            999 V2000
    4.1057   -7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202   -7.9582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5347   -7.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2492   -7.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9637   -7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782   -7.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913   -7.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768   -8.3707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202   -8.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -9.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   -9.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2492   -8.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926   -7.5457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1071   -7.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3926   -6.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216   -7.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1071   -8.7832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  3  0  0  0  0
  2  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <ID>
CHEBI:10565

> <NAME>
gamma-glutamyl-beta-cyanoalanine

> <DEFINITION>
A dipeptide composed of 3-cyano-L-alanine and L-glutamine joined by a peptide linkage formed from the side-chain of glutamine.

> <STAR>
3

> <IUPAC_NAME>
N-[(1S)-1-carboxy-2-cyanoethyl]-L-glutamine

> <FORMULA>
C9H13N3O5

> <MASS>
243.21660

> <MONOISOTOPIC_MASS>
243.08552

> <CHARGE>
0

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CC#N)C(O)=O)C(O)=O

> <INCHI>
InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1

> <INCHIKEY>
QUAADUAOVLZBJM-WDSKDSINSA-N

> <CAS_REGISTRY_NUMBER>
16051-95-9

> <REAXYS_REGISTRY_NUMBER>
2419844

> <CHEMIDPLUS>
16051-95-9

> <KEGG_COMPOUND_ACCESSION>
C05711

> <AGRICOLA_CITATION>
IND20632297

> <PUBMED_CITATION>
14254031

$$$$