Ketcher 08091815352D 1   1.00000     0.00000     0

 19 19  0     1  0            999 V2000
    6.7374   -7.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374   -8.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735   -7.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -7.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093   -7.5808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735   -6.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3298   -7.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4657   -8.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4659   -7.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3298   -6.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1939   -7.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5974   -9.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -9.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331  -10.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897   -5.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053   -5.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -4.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183   -5.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002   -4.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  3  5  1  1     0  0
  6  3  1  0     0  0
  9  7  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
  9  8  1  0     0  0
  9  4  1  6     0  0
  8 12  1  6     0  0
  8 13  1  0     0  0
 13 14  1  0     0  0
 16 15  1  0     0  0
 18 15  2  0     0  0
  6 16  1  0     0  0
 19 16  2  0     0  0
 18 17  1  0     0  0
 19 17  1  0     0  0
M  END
> <ID>
CHEBI:141437

> <NAME>
His-Ile

> <DEFINITION>
A dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-isoleucine.

> <STAR>
3

> <SYNONYM>
L-histidinyl-L-isoleucine; histidylisoleucine; histidine isoleucine dipeptide; HI dipeptide; HI; H-I dipeptide; H-I; (2S,3S)-2-{[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino}-3-methylpentanoic acid

> <IUPAC_NAME>
L-histidyl-L-isoleucine

> <FORMULA>
C12H20N4O3

> <MASS>
268.313

> <MONOISOTOPIC_MASS>
268.15354

> <CHARGE>
0

> <SMILES>
C(=O)([C@@H](N)CC=1N=CNC1)N[C@H](C(=O)O)[C@@H](C)CC

> <INCHI>
InChI=1S/C12H20N4O3/c1-3-7(2)10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1

> <INCHIKEY>
IDXZDKMBEXLFMB-HGNGGELXSA-N

$$$$