L-leucine   Click here for help

GtoPdb Ligand ID: 3312

Abbreviated name: L-Leu
PDB Ligand
Compound class: Metabolite

L-leucine is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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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 -1.39
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES NC(C(=O)O)CC(C)C
Isomeric SMILES N[C@H](C(=O)O)CC(C)C
InChI InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
InChI Key ROHFNLRQFUQHCH-YFKPBYRVSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Metabolite
IUPAC Name Click here for help
(2S)-2-amino-4-methylpentanoic acid
International Nonproprietary Names Click here for help
INN number INN
6165 leucine
Database Links Click here for help
CAS Registry No. 61-90-5 (source: Scifinder)
ChEBI CHEBI:15603
ChEMBL Ligand CHEMBL291962
DrugBank Ligand DB01746
DrugCentral Ligand 1557
GtoPdb PubChem SID 178100346
PubChem CID 6106
RCSB PDB Ligand LEU
Search Google for chemical match using the InChIKey ROHFNLRQFUQHCH-YFKPBYRVSA-N
Search Google for chemicals with the same backbone ROHFNLRQFUQHCH
Search PubMed clinical trials leucine
Search PubMed titles leucine
Search PubMed titles/abstracts leucine
UniChem Compound Search for chemical match using the InChIKey ROHFNLRQFUQHCH-YFKPBYRVSA-N
UniChem Connectivity Search for chemical match using the InChIKey ROHFNLRQFUQHCH-YFKPBYRVSA-N
Wikipedia Leucine

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MedChemExpress
L-Leucine (links to external site)
Cat. No. HY-N0486