Marvin  05281314212D          

 20 21  0  0  1  0            999 V2000
   10.6036   -6.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0326   -6.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0326   -5.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3182   -6.6300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7470   -6.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1760   -6.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1760   -7.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4615   -6.2175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8904   -6.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4615   -5.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3182   -7.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1760   -4.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4814   -4.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9300   -5.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2613   -4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0682   -3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7086   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3222   -3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9628   -2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7696   -2.5895    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  6  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  8  5  1  1  0  0  0
 10  8  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <ID>
CHEBI:73808

> <NAME>
Ala-Trp

> <DEFINITION>
A dipeptide formed from L-alanyl and L-tryptophan residues.

> <STAR>
3

> <SYNONYM>
N-L-Alanyl-L-tryptophan; L-Ala-L-Trp; AW; alanyltryptophan

> <IUPAC_NAME>
L-alanyl-L-tryptophan

> <FORMULA>
C14H17N3O3

> <MASS>
275.30310

> <MONOISOTOPIC_MASS>
275.12699

> <CHARGE>
0

> <SMILES>
C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

> <INCHI>
InChI=1S/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,12-/m0/s1

> <INCHIKEY>
WUGMRIBZSVSJNP-UFBFGSQYSA-N

> <CAS_REGISTRY_NUMBER>
16305-75-2

> <REAXYS_REGISTRY_NUMBER>
4910138

> <CHEMIDPLUS>
16305-75-2

$$$$