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- ChemComp-VME: METHYL L-VALINATE -

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Basic information

EntryDatabase: PDB chemical components / ID: VME
NameName: methyl L-valinate / Synonyms: O-METHYLVALINE

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Chemical information

Composition
Formula: C6H13NO2 / Number of atoms: 22 / Formula weight: 131.173 / Formal charge: 0
OthersType: peptide-like / PDB classification: ATOMP / Three letter code: VME / Ideal coordinates details: Corina
History
Create componentNov 11, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(OC)C(N)C(C)C
CACTVS 3.370COC(=O)[CH](N)C(C)C
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)OC)N

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SMILES CANONICAL

CACTVS 3.370COC(=O)[C@@H](N)C(C)C
OpenEye OEToolkits 1.7.0CC(C)[C@@H](C(=O)OC)N

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InChI

InChI 1.03InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1

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InChIKey

InChI 1.03CEMZBWPSKYISTN-YFKPBYRVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl L-valinate
OpenEye OEToolkits 1.7.0methyl (2S)-2-azanyl-3-methyl-butanoate

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