Marvin  04301316252D          

 21 21  0  0  1  0            999 V2000
    8.4941   -9.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4941   -9.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796   -8.6974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2086   -8.6974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -9.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796   -7.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -7.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652   -6.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507   -7.8724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6376   -8.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9231   -9.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6376   -7.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9231   -9.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6376  -10.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3520   -9.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0665  -11.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3520   -9.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6376  -11.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0665  -10.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3520  -11.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7810  -11.5849    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:73427

> <NAME>
Asn-Tyr

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

> <STAR>
3

> <SYNONYM>
NY; N-Y; L-Asn-L-Tyr

> <IUPAC_NAME>
L-asparaginyl-L-tyrosine

> <FORMULA>
C13H17N3O5

> <MASS>
295.29120

> <MONOISOTOPIC_MASS>
295.11682

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C13H17N3O5/c14-9(6-11(15)18)12(19)16-10(13(20)21)5-7-1-3-8(17)4-2-7/h1-4,9-10,17H,5-6,14H2,(H2,15,18)(H,16,19)(H,20,21)/t9-,10-/m0/s1

> <INCHIKEY>
FYRVDDJMNISIKJ-UWVGGRQHSA-N

> <REAXYS_REGISTRY_NUMBER>
6343016

$$$$