Marvin  07171310012D          

 26 28  0  0  1  0            999 V2000
   15.9905   -7.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9905   -8.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2760   -7.3872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7050   -7.3872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5615   -7.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2760   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1338   -7.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1338   -6.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4193   -7.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8482   -7.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5615   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5615   -5.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8471   -6.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -6.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8471   -4.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1327   -5.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4193   -8.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1337   -9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4395   -9.3148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8874   -8.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2199   -9.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0270  -10.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6680  -10.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2819  -10.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9229  -11.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7299  -11.4270    0.0000 C   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  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 15 12  1  0  0  0  0
 14 13  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 18  1  0  0  0  0
 17 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <ID>
CHEBI:74751

> <NAME>
Phe-Trp

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

> <STAR>
3

> <SYNONYM>
phenylalanyltryptophan; Phenylalanyl-Tryptophan; N-L-phenylalanyl-L-tryptophan; N-(3-phenyl-L-alanyl)-L-tryptophan; L-Phe-L-Trp; FW

> <IUPAC_NAME>
L-phenylalanyl-L-tryptophan

> <FORMULA>
C20H21N3O3

> <MASS>
351.39900

> <MONOISOTOPIC_MASS>
351.15829

> <CHARGE>
0

> <SMILES>
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

> <INCHI>
InChI=1S/C20H21N3O3/c21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1

> <INCHIKEY>
JMCOUWKXLXDERB-WMZOPIPTSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
5145119

> <CAS_REGISTRY_NUMBER>
24587-41-5

> <REAXYS_REGISTRY_NUMBER>
5145119

> <CHEMIDPLUS>
24587-41-5

$$$$