Ketcher 11211915132D 1   1.00000     0.00000     0

 18 18  0     1  0            999 V2000
   11.5758   -7.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5758   -6.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002   -7.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002   -8.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -7.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982   -7.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8247   -7.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0737   -7.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493   -7.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4513   -7.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717   -7.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -7.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -6.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995   -6.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650   -6.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -8.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472   -7.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472   -8.8310    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  1     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  6     0  0
 11 17  1  1     0  0
 17  5  1  0     0  0
 17 18  2  0     0  0
M  END
> <ID>
CHEBI:21860

> <NAME>
L-pyrrolysine

> <DEFINITION>
A N6-acyl-L-lysine having (2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl as the N6-acyl group.

> <STAR>
3

> <SYNONYM>
Pyrrolysine; pyrrolysine; N6-(4-methyl-delta-1-pyrroline-5-carboxyl)-L-lysine; N6-(4-methyl-1,2-didehydropyrrolidine-5-carboxyl)-L-lysine; N6-((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl)-L-lysine; monomethylamine methyltransferase cofactor lysine adduct; (2S)-2-amino-6-[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]aminohexanoic acid

> <IUPAC_NAME>
N(6)-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine

> <FORMULA>
C12H21N3O3

> <MASS>
255.318

> <MONOISOTOPIC_MASS>
255.15829

> <CHARGE>
0

> <SMILES>
C(=O)([C@@H](N)CCCCNC([C@H]1[C@@H](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)/t8-,9+,10-/m1/s1

> <INCHIKEY>
ZFOMKMMPBOQKMC-KXUCPTDWSA-N

> <CAS_REGISTRY_NUMBER>
448235-52-7

> <CHEMIDPLUS>
448235-52-7

> <KEGG_COMPOUND_ACCESSION>
C16138

> <METACYC_ACCESSION>
CPD-3321

> <PDBECHEM_ACCESSION>
PYL

> <WIKIPEDIA_ACCESSION>
Pyrrolysine

> <PUBMED_CITATION>
15329732; 16256420; 17360621; 17626042; 19063902; 19796638

$$$$