Ketcher 10111811252D 1   1.00000     0.00000     0

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   12.4422  -18.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3054  -17.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1692  -18.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0323  -17.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  2  0     0  0
  2  3  1  0     0  0
  7 29  2  0     0  0
 29  8  1  0     0  0
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  1 13  1  0     0  0
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 17 18  1  0     0  0
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  8  9  2  0     0  0
  9 10  1  0     0  0
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 11  7  1  0     0  0
  2  6  1  0     0  0
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  2  1  1  1     0  0
  6  7  1  0     0  0
 23 24  1  1     0  0
 21 23  1  0     0  0
 16 21  1  0     0  0
 23 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 26 28  1  0     0  0
 21 22  2  0     0  0
  3  4  1  0     0  0
M  END
> <ID>
CHEBI:6415

> <NAME>
Leu-Leu-Tyr

> <DEFINITION>
A tripeptide composed of L-leucine, L-leucine and L-tyrosine joined in sequence by peptide linkages.

> <STAR>
3

> <SYNONYM>
LLY; leucyl-leucyl-tyrosine; leu-leu-tyr; L-tyrosine, N-(N-L-leucyl-L-leucyl)-; L-leu-L-leu-L-tyr; L-L-Y; (2S)-2-{[(2S)-2-{[(2S)-2-amino-4-methylpentanoyl]amino}-4-methylpentanoyl]amino}-3-(4-hydroxyphenyl)propanoic acid

> <IUPAC_NAME>
L-leucyl-L-leucyl-L-tyrosine

> <FORMULA>
C21H33N3O5

> <MASS>
407.505

> <MONOISOTOPIC_MASS>
407.24202

> <CHARGE>
0

> <SMILES>
N(C([C@@H](NC([C@@H](N)CC(C)C)=O)CC(C)C)=O)[C@H](C(=O)O)CC1=CC=C(C=C1)O

> <INCHI>
InChI=1S/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1

> <INCHIKEY>
UCNNZELZXFXXJQ-BZSNNMDCSA-N

> <CAS_REGISTRY_NUMBER>
20368-24-5

> <REAXYS_REGISTRY_NUMBER>
6352510

> <CHEMIDPLUS>
20368-24-5

> <KEGG_COMPOUND_ACCESSION>
C11331

> <PUBMED_CITATION>
12526669

$$$$