Marvin  06271216002D          

 24 26  0  0  1  0            999 V2000
    9.2736   -7.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736   -7.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9881   -6.6645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9881   -5.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736   -5.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736   -4.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592   -5.8395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5592   -6.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447   -5.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7025   -7.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1267   -5.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4206   -6.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4267   -5.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1320   -7.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   -5.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8495   -6.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8556   -5.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292   -6.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159   -7.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977   -5.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002   -6.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -7.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5731   -5.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  3 10  1  1  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  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 11  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <ID>
CHEBI:65063

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

> <DEFINITION>
A cyclo(tyrosyl-tyrosyl) in which both stereocentres have L-configuration. Synthesized by Mycobacterium tuberculosis.

> <STAR>
3

> <SYNONYM>
cYY; cyclodi-L-tyrosine; cyclo-(L-tyrosyl-L-tyrosine); cyclo-(L-Tyr-L-Tyr); cyclo-(L-Tyr)2; cyclo(Tyr-Tyr); cyclo(L-tyrosyl-L-tyrosyl); cyclo(L-tyrosyl-L-tyrosine); (3S)-cis-3,6-bis-(4-hydroxy-benzyl)-piperazine-2,5-dione

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

> <FORMULA>
C18H18N2O4

> <MASS>
326.34650

> <MONOISOTOPIC_MASS>
326.12666

> <CHARGE>
0

> <SMILES>
Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1

> <INCHI>
InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1

> <INCHIKEY>
NGPCLOGFGKJCBP-HOTGVXAUSA-N

> <CAS_REGISTRY_NUMBER>
10125-11-8

> <REAXYS_REGISTRY_NUMBER>
94441

> <PUBMED_CITATION>
19430487; 20852636; 21325056

$$$$