L-isoleucine   Click here for help

GtoPdb Ligand ID: 3311

Abbreviated name: L-Ile
PDB Ligand
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2D Structure
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Physico-chemical Properties
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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
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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 or derivative
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
PubChem CID 6306
RCSB PDB Ligand ILE
Search Google for chemical match using the InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N
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Wikipedia Isoleucine