10268419
  CDK     1106201352

 23 22  0  0  0  0  0  0  0  0999 V2000
    5.6655    2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.2870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    1.6995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0 
  2 19  1  0  0  0  0 
  3 19  2  0  0  0  0 
  4 21  2  0  0  0  0 
 12  5  1  1  0  0  0 
  5 15  1  0  0  0  0 
 11  6  1  6  0  0  0 
  6 21  1  0  0  0  0 
  7 20  1  0  0  0  0 
  7 23  2  0  0  0  0 
  8 22  1  0  0  0  0 
  9 23  1  0  0  0  0 
 10 23  1  0  0  0  0 
 11 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 19  1  0  0  0  0 
 13 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  END
> <ID>
CHEBI:163482

> <NAME>
Gly-Arg-Val

> <STAR>
2

> <IUPAC_NAME>
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid

> <FORMULA>
C13H26N6O4

> <MASS>
330.389

> <MONOISOTOPIC_MASS>
330.20155

> <CHARGE>
0

> <SMILES>
O=C(N[C@@H](C(C)C)C(O)=O)[C@@H](NC(=O)CN)CCCN=C(N)N

> <INCHI>
InChI=1S/C13H26N6O4/c1-7(2)10(12(22)23)19-11(21)8(18-9(20)6-14)4-3-5-17-13(15)16/h7-8,10H,3-6,14H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)(H4,15,16,17)/t8-,10-/m0/s1

> <INCHIKEY>
WKJKBELXHCTHIJ-WPRPVWTQSA-N

$$$$