Marvin  06041311182D          

 13 12  0  0  1  0            999 V2000
    6.2696   -3.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -3.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -4.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9839   -3.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125   -3.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8415   -3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267   -4.6447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1270   -3.8197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8416   -2.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5559   -3.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446   -5.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -5.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122   -5.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  5  1  6  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  6  0  0  0
M  END
> <ID>
CHEBI:73907

> <NAME>
Gly-Ile

> <DEFINITION>
A dipeptide formed from glycine and L-isoleucine residues.

> <STAR>
3

> <SYNONYM>
N-glycyl-L-isoleucine; glycylisoleucine; Glycyl-Isoleucine; Gly-L-Ile; GI

> <IUPAC_NAME>
glycyl-L-isoleucine

> <FORMULA>
C8H16N2O3

> <MASS>
188.22420

> <MONOISOTOPIC_MASS>
188.11609

> <CHARGE>
0

> <SMILES>
CC[C@H](C)[C@H](NC(=O)CN)C(O)=O

> <INCHI>
InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1

> <INCHIKEY>
KGVHCTWYMPWEGN-FSPLSTOPSA-N

> <CAS_REGISTRY_NUMBER>
19461-38-2

> <REAXYS_REGISTRY_NUMBER>
1726353

> <CHEMIDPLUS>
19461-38-2

$$$$