Ketcher 02191614012D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
   15.3766   -4.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3766   -3.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5011   -5.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5011   -6.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236   -4.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9991   -5.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6256   -4.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746   -4.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7501   -5.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2522   -5.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726   -4.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225   -5.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378   -3.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8005   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -5.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2481   -5.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2481   -6.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  3  4  1  0     0  0
  3  7  1  0     0  0
  5  6  1  0     0  0
  6  8  1  0     0  0
  7  9  1  0     0  0
  8  9  1  0     0  0
 10  1  1  0     0  0
 12 11  1  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 15 14  1  0     0  0
 12 16  1  0     0  0
 11 17  1  0     0  0
 17  5  1  0     0  0
 17 18  2  0     0  0
M  END
> <ID>
CHEBI:91273

> <NAME>
pyrrolysine

> <DEFINITION>
An N-acyl-amino acid that is lysine in which one of the amino nitrogens at position N6 is replaced by a 3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl group.

> <STAR>
3

> <IUPAC_NAME>
N(6)-(3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl)lysine

> <FORMULA>
C12H21N3O3

> <MASS>
255.314

> <MONOISOTOPIC_MASS>
255.15829

> <CHARGE>
0

> <SMILES>
C(=O)(C(N)CCCCNC(C1C(CC=N1)C)=O)O

> <INCHI>
InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)

> <INCHIKEY>
ZFOMKMMPBOQKMC-UHFFFAOYSA-N

$$$$