L-isoleucine   

GtoPdb Ligand ID: 3311

Abbreviated name: L-Ile
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 63.32
Molecular weight 131.09
XLogP -1.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC(C(C(=O)O)N)C
Isomeric SMILES CC[C@@H]([C@@H](C(=O)O)N)C
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
InChI Key AGPKZVBTJJNPAG-WHFBIAKZSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2S,3S)-2-Amino-3-methylpentanoic acid
International Nonproprietary Names
INN number INN
6164 isoleucine
Database Links
CAS Registry No. 73-32-5 (source: Scifinder)
ChEBI CHEBI:17191
ChEMBL Ligand CHEMBL1233584
DrugBank Ligand DB00167
DrugCentral Ligand 4129
GtoPdb PubChem SID 178100345
Immunopaedia Search isoleucine
PubChem CID 6306
RCSB PDB Ligand ILE
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Wikipedia Isoleucine