L-isoleucine   Click here for help

GtoPdb Ligand ID: 3311

Abbreviated name: L-Ile
PDB Ligand
Compound class: Metabolite
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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 Click here for help
Compound class Metabolite
IUPAC Name Click here for help
(2S,3S)-2-Amino-3-methylpentanoic acid
International Nonproprietary Names Click here for help
INN number INN
6164 isoleucine
Database Links Click here for help
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
LIPID MAPS LMFA01100047
PubChem CID 6306
RCSB PDB Ligand ILE
Search Google for chemical match using the InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N
Search Google for chemicals with the same backbone AGPKZVBTJJNPAG
Search PubMed clinical trials isoleucine
Search PubMed titles isoleucine
Search PubMed titles/abstracts isoleucine
UniChem Compound Search for chemical match using the InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N
UniChem Connectivity Search for chemical match using the InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N
Wikipedia Isoleucine