Ketcher 02081715492D 1   1.00000     0.00000     0

 21 20  0     1  0            999 V2000
   10.6636   -4.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6636   -5.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973   -4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5303   -4.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308   -4.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973   -3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2631   -4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2631   -3.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966   -4.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1296   -4.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966   -5.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9287   -1.5387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   -2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593   -1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2631   -6.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2631   -7.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308   -5.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7973   -6.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0641   -6.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1298   -7.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966   -7.5259    0.0000 O   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
  8  7  2  0     0  0
  9  7  1  0     0  0
 10  7  1  0     0  0
  9  4  1  6     0  0
 11  9  1  0     0  0
 13 12  1  0     0  0
 14 12  1  0     0  0
 13  6  1  0     0  0
 11 15  1  0     0  0
 15 16  1  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
 16 20  1  0     0  0
 16 21  2  0     0  0
M  END
> <ID>
CHEBI:134471

> <NAME>
N-acetyl-L-methionyl-L-glutamine

> <DEFINITION>
A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-glutamine.

> <STAR>
3

> <SYNONYM>
N-acetylmethionylglutamine; Ac-Met-Gln

> <IUPAC_NAME>
N-acetyl-L-methionyl-L-glutamine

> <FORMULA>
C12H21N3O5S

> <MASS>
319.379

> <MONOISOTOPIC_MASS>
319.12019

> <CHARGE>
0

> <SMILES>
C(=O)([C@@H](NC(C)=O)CCSC)N[C@H](C(=O)O)CCC(N)=O

> <INCHI>
InChI=1S/C12H21N3O5S/c1-7(16)14-8(5-6-21-2)11(18)15-9(12(19)20)3-4-10(13)17/h8-9H,3-6H2,1-2H3,(H2,13,17)(H,14,16)(H,15,18)(H,19,20)/t8-,9-/m0/s1

> <INCHIKEY>
XLRWKKDCCMERDU-IUCAKERBSA-N

$$$$