Marvin  01181312102D          

 23 25  0  0  0  0            999 V2000
   11.1670  -18.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4525  -18.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4525  -19.4170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1670  -19.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8814  -19.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8814  -18.5920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1670  -17.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1670  -20.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7380  -18.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0236  -18.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3091  -18.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946  -18.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946  -19.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3091  -19.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0236  -19.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5959  -19.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3104  -19.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0248  -19.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3104  -18.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0248  -18.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393  -19.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393  -18.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8802  -19.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  1  0  0  0
  9 10  1  0  0  0  0
 15 10  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  1  0  0  0
 16 17  1  0  0  0  0
 20 19  1  0  0  0  0
 19 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <ID>
CHEBI:71611

> <NAME>
cyclo(L-tyrosyl-L-phenylalanyl)

> <DEFINITION>
A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and 4-hydroxybenzyl groups (the 3S,6S-diastereomer).

> <STAR>
3

> <SYNONYM>
cYF; cyclo(TyrPhe); cyclo(Phe-Tyr); cyclo(L-Tyr-L-Phe); cyclo(L-phenylalanyl-L-tyrosyl); cyclo(L-Phe-L-Tyr)

> <IUPAC_NAME>
(3S,6S)-3-benzyl-6-(4-hydroxybenzyl)piperazine-2,5-dione

> <FORMULA>
C18H18N2O3

> <MASS>
310.34710

> <MONOISOTOPIC_MASS>
310.13174

> <CHARGE>
0

> <SMILES>
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1

> <INCHI>
InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/t15-,16-/m0/s1

> <INCHIKEY>
GRWVBLRIPRGGPD-HOTGVXAUSA-N

> <REAXYS_REGISTRY_NUMBER>
92718

> <PUBMED_CITATION>
19430487

$$$$