Marvin  05011313532D          

 21 21  0  0  1  0            999 V2000
    9.4468   -8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4468   -9.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323   -7.9716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1613   -7.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178   -8.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323   -7.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178   -6.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3034   -7.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178   -5.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902   -7.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8758   -8.3841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5902   -7.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8758   -9.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902   -9.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3047   -8.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0192  -10.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3047   -9.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902  -10.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0192   -9.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3047  -10.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7336  -10.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  1  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 15 10  1  0  0  0  0
 13 11  1  0  0  0  0
 11  4  1  6  0  0  0
 14 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <ID>
CHEBI:73455

> <NAME>
Asp-Tyr

> <DEFINITION>
A dipeptide composed of L-aspartic acid and L-tyrosine joined by a peptide linkage.

> <STAR>
3

> <SYNONYM>
L-Asp-L-Tyr; DY; D-Y

> <IUPAC_NAME>
L-alpha-aspartyl-L-tyrosine

> <FORMULA>
C13H16N2O6

> <MASS>
296.27590

> <MONOISOTOPIC_MASS>
296.10084

> <CHARGE>
0

> <SMILES>
N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O

> <INCHI>
InChI=1S/C13H16N2O6/c14-9(6-11(17)18)12(19)15-10(13(20)21)5-7-1-3-8(16)4-2-7/h1-4,9-10,16H,5-6,14H2,(H,15,19)(H,17,18)(H,20,21)/t9-,10-/m0/s1

> <INCHIKEY>
NALWOULWGHTVDA-UWVGGRQHSA-N

> <CAS_REGISTRY_NUMBER>
22840-03-5

> <REAXYS_REGISTRY_NUMBER>
3106026

> <CHEMIDPLUS>
22840-03-5

$$$$