Marvin  05171313552D          

 20 20  0  0  1  0            999 V2000
    8.5375   -7.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375   -8.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233   -7.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2518   -7.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1091   -7.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233   -6.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804   -7.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804   -6.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9662   -7.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3946   -7.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8236   -7.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089   -6.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1091   -7.1998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8237   -8.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5380   -7.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5839   -6.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8267   -5.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7240   -4.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1385   -5.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9132   -5.1360    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  0  0  0  0
 13 11  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 10  1  1  0  0  0
 17 16  1  0  0  0  0
 19 16  1  0  0  0  0
 12 17  1  0  0  0  0
 20 17  2  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <ID>
CHEBI:73348

> <NAME>
Ala-Gly-His

> <DEFINITION>
A tripeptide composed of L-alanine, glycine, and L-histidine joined in sequence by peptide linkages.

> <STAR>
3

> <SYNONYM>
L-Ala-Gly-L-His; AGH; A-G-H

> <IUPAC_NAME>
L-alanylglycyl-L-histidine

> <FORMULA>
C11H17N5O4

> <MASS>
283.28380

> <MONOISOTOPIC_MASS>
283.12805

> <CHARGE>
0

> <SMILES>
C[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O

> <INCHI>
InChI=1S/C11H17N5O4/c1-6(12)10(18)14-4-9(17)16-8(11(19)20)2-7-3-13-5-15-7/h3,5-6,8H,2,4,12H2,1H3,(H,13,15)(H,14,18)(H,16,17)(H,19,20)/t6-,8-/m0/s1

> <INCHIKEY>
BTBUEVAGZCKULD-XPUUQOCRSA-N

$$$$