ChemComp-O7G: N,N-dimethyl-L-valine

Basic information

• Entry: Database: PDB chemical components / ID: O7G
• Name: Name: N,N-dimethyl-L-valine

Chemical information

Composition

Formula: C₇H₁₅NO₂ / Number of atoms: 25 / Formula weight: 145.2 / Formal charge: 0

Others

6pbs

VAL

Type: L-peptide NH3 amino terminus / PDB classification: ATOMP / Three letter code: O7G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PBS / Parent comp.: VAL

History

Create component	Jun 17, 2019
Initial release	May 13, 2020
Modify backbone	Nov 3, 2023

• External links: UniChem / ChemSpider / ChEBI / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: N(C)(C)C(C(=O)O)C(C)C
• CACTVS 3.385: CC(C)[CH](N(C)C)C(O)=O
• OpenEye OEToolkits 2.0.7: CC(C)C(C(=O)O)N(C)C

SMILES CANONICAL

• CACTVS 3.385: CC(C)[C@H](N(C)C)C(O)=O
• OpenEye OEToolkits 2.0.7: CC(C)[C@@H](C(=O)O)N(C)C

InChI

• InChI 1.03: InChI=1S/C7H15NO2/c1-5(2)6(7(9)10)8(3)4/h5-6H,1-4H3,(H,9,10)/t6-/m0/s1

InChIKey

• InChI 1.03: APGLTERDKORUHK-LURJTMIESA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N,N-dimethyl-L-valine
• OpenEye OEToolkits 2.0.7: (2~{S})-2-(dimethylamino)-3-methyl-butanoic acid

PDB entries

No item found