Marvin  05201315282D          

 29 28  0  0  1  0            999 V2000
    9.4524   -8.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4524   -9.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375   -7.9763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1673   -7.9763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0226   -8.3890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7375   -7.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0226   -6.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078   -7.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0226   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6000   -7.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6033   -7.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8843   -8.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3124   -8.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   -9.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4723   -4.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450   -8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1912   -4.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450   -9.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4669   -5.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0306   -7.9852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7803   -4.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4595   -7.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7530   -5.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0306   -7.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7451   -6.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5966  -10.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3154  -10.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5999   -9.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8745  -10.8824    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
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 11 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 12  4  1  6  0  0  0
 17 15  2  0  0  0  0
 19 15  1  0  0  0  0
 21 15  1  0  0  0  0
 20 16  1  0  0  0  0
 18 16  2  0  0  0  0
 22 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 20 13  1  1  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 28 26  1  0  0  0  0
 27 26  2  0  0  0  0
 29 26  1  0  0  0  0
 28 14  1  0  0  0  0
M  END
> <ID>
CHEBI:73447

> <NAME>
Asp-Gln-Arg

> <DEFINITION>
A tripeptide composed of L-aspartic acid, L-glutamine and L-arginine joined in sequence by peptide linkages.

> <STAR>
3

> <SYNONYM>
L-Asp-L-Gln-L-Arg; DQR; D-Q-R

> <IUPAC_NAME>
L-alpha-aspartyl-L-glutaminyl-L-arginine

> <FORMULA>
C15H27N7O7

> <MASS>
417.41760

> <MONOISOTOPIC_MASS>
417.19720

> <CHARGE>
0

> <SMILES>
N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI>
InChI=1S/C15H27N7O7/c16-7(6-11(24)25)12(26)21-8(3-4-10(17)23)13(27)22-9(14(28)29)2-1-5-20-15(18)19/h7-9H,1-6,16H2,(H2,17,23)(H,21,26)(H,22,27)(H,24,25)(H,28,29)(H4,18,19,20)/t7-,8-,9-/m0/s1

> <INCHIKEY>
RSMIHCFQDCVVBR-CIUDSAMLSA-N

$$$$