Marvin  07301310582D          

 21 21  0  0  1  0            999 V2000
    6.5620   -5.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -5.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -4.6449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2765   -4.6449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -5.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -3.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055   -4.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055   -3.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9909   -5.0575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4201   -5.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328   -2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -3.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039   -3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184   -2.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039   -2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -2.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9908   -5.8825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2764   -6.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052   -7.1200    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
 16 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <ID>
CHEBI:74993

> <NAME>
Tyr-Ile

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

> <STAR>
3

> <SYNONYM>
YI; tyrosylisoleucine; Tyrosyl-Isoleucine; L-Tyr-L-Ile

> <IUPAC_NAME>
L-tyrosyl-L-isoleucine

> <FORMULA>
C15H22N2O4

> <MASS>
294.34620

> <MONOISOTOPIC_MASS>
294.15796

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C15H22N2O4/c1-3-9(2)13(15(20)21)17-14(19)12(16)8-10-4-6-11(18)7-5-10/h4-7,9,12-13,18H,3,8,16H2,1-2H3,(H,17,19)(H,20,21)/t9-,12-,13-/m0/s1

> <INCHIKEY>
QJKMCQRFHJRIPU-XDTLVQLUSA-N

> <REAXYS_REGISTRY_NUMBER>
3559679

$$$$