Ketcher 11211914402D 1   1.00000     0.00000     0

  9  8  0     1  0            999 V2000
    2.1651   -0.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   -0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0     0  0
  6  4  1  0     0  0
  8  6  1  0     0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  6  7  1  1     0  0
  8  9  1  6     0  0
M  END
> <ID>
CHEBI:17191

> <NAME>
L-isoleucine

> <DEFINITION>
The L-enantiomer of isoleucine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43290; CHEBI:43342; CHEBI:43366; CHEBI:6255; CHEBI:13127; CHEBI:21344

> <SYNONYM>
L-Isoleucine; ISOLEUCINE; Ile; I; alpha-amino-beta-methylvaleric acid; 2-Amino-3-methylvaleric acid; (2S,3S)-2-amino-3-methylpentanoic acid

> <IUPAC_NAME>
L-isoleucine

> <FORMULA>
C6H13NO2; C6H13NO2

> <MASS>
131.175

> <MONOISOTOPIC_MASS>
131.09463

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1

> <INCHIKEY>
AGPKZVBTJJNPAG-WHFBIAKZSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1721792

> <CAS_REGISTRY_NUMBER>
73-32-5

> <GMELIN_REGISTRY_NUMBER>
486381

> <REAXYS_REGISTRY_NUMBER>
1721792

> <CHEMIDPLUS>
73-32-5

> <DRUGBANK_ACCESSION>
DB00167

> <ECMDB_ACCESSION>
ECMDB00172

> <KEGG_COMPOUND_ACCESSION>
C00407

> <KEGG_DRUG_ACCESSION>
D00065

> <KNAPSACK_ACCESSION>
C00001374

> <METACYC_ACCESSION>
ILE

> <NIST_CHEMISTRY_WEBBOOK>
73-32-5

> <PDBECHEM_ACCESSION>
ILE

> <WIKIPEDIA_ACCESSION>
Isoleucine

> <YMDB_ACCESSION>
YMDB00038

> <PUBMED_CITATION>
14651987; 16140883; 17299083; 17409434; 22298573; 24284437; 24406630; 24738868; 24831709

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