Marvin  07231316382D          

 22 22  0  0  1  0            999 V2000
   10.9334   -6.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9334   -6.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2190   -5.7253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6480   -5.7253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044   -6.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2190   -4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0768   -5.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0768   -4.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3624   -6.1378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7913   -6.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044   -4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3624   -6.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044   -3.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7899   -3.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7899   -4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -3.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754   -4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610   -3.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0769   -7.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0769   -8.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7913   -8.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3623   -8.6129    0.0000 N   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
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  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
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <ID>
CHEBI:74881

> <NAME>
Tyr-Gln

> <DEFINITION>
A dipeptide formed from L-tyrosine and L-glutamine residues.

> <STAR>
3

> <SYNONYM>
YQ; tyrosylglutamine; Tyrosyl-Glutamine; L-Tyr-L-Gln

> <IUPAC_NAME>
L-tyrosyl-L-glutamine

> <FORMULA>
C14H19N3O5

> <MASS>
309.31780

> <MONOISOTOPIC_MASS>
309.13247

> <CHARGE>
0

> <SMILES>
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(O)=O

> <INCHI>
InChI=1S/C14H19N3O5/c15-10(7-8-1-3-9(18)4-2-8)13(20)17-11(14(21)22)5-6-12(16)19/h1-4,10-11,18H,5-7,15H2,(H2,16,19)(H,17,20)(H,21,22)/t10-,11-/m0/s1

> <INCHIKEY>
UBAQSAUDKMIEQZ-QWRGUYRKSA-N

> <REAXYS_REGISTRY_NUMBER>
2545192

$$$$