L-valine   

GtoPdb Ligand ID: 4794

Abbreviated name: L-Val
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 63.32
Molecular weight 117.08
XLogP -2.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(C(=O)O)C(C)C
Isomeric SMILES N[C@H](C(=O)O)C(C)C
InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
InChI Key KZSNJWFQEVHDMF-BYPYZUCNSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2S)-2-amino-3-methylbutanoic acid
International Nonproprietary Names
INN number INN
6175 valine
Database Links
CAS Registry No. 72-18-4 (source: Scifinder)
ChEBI CHEBI:16414
ChEMBL Ligand CHEMBL43068
DrugBank Ligand DB00161
DrugCentral Ligand 4128
GtoPdb PubChem SID 178101496
PubChem CID 6287
RCSB PDB Ligand VAL
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Wikipedia Valine