Marvin  05131316082D          

 20 20  0  0  1  0            999 V2000
    9.1931   -9.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931   -9.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   -8.6928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9076   -8.6928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -9.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   -7.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365   -8.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365   -7.8679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6219   -9.1054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0509   -9.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6219   -9.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0497   -7.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353   -7.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0497   -6.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365  -10.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365  -11.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0509   -9.9304    0.0000 N   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
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  9  4  1  6  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  2  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <ID>
CHEBI:73633

> <NAME>
Phe-Asn

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

> <STAR>
3

> <SYNONYM>
L-Phe-L-Asn; FN; F-N

> <IUPAC_NAME>
L-phenylalanyl-L-asparagine

> <FORMULA>
C13H17N3O4

> <MASS>
279.29180

> <MONOISOTOPIC_MASS>
279.12191

> <CHARGE>
0

> <SMILES>
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(O)=O

> <INCHI>
InChI=1S/C13H17N3O4/c14-9(6-8-4-2-1-3-5-8)12(18)16-10(13(19)20)7-11(15)17/h1-5,9-10H,6-7,14H2,(H2,15,17)(H,16,18)(H,19,20)/t9-,10-/m0/s1

> <INCHIKEY>
BXNGIHFNNNSEOS-UWVGGRQHSA-N

> <REAXYS_REGISTRY_NUMBER>
15127311

$$$$