Chemical Components in the PDB

pdbe.org/chem
spacer

MVA : Summary

Code

MVA

One-letter code

V

Molecule name

N-METHYLVALINE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-L-valine
OpenEye OEToolkits 1.7.0 (2S)-3-methyl-2-(methylamino)butanoic acid

Formula

C6 H13 N O2

Formal charge

0

Molecular weight

131.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC)C(C)C
SMILES CACTVS 3.370 CN[CH](C(C)C)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(C)C(C(=O)O)NC
Canonical SMILES CACTVS 3.370 CN[C@@H](C(C)C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)[C@@H](C(=O)O)NC

IUPAC InChI

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

IUPAC InChI key

AKCRVYNORCOYQT-YFKPBYRVSA-N

Is part of

4Q5
MVA

wwPDB Information

Atom count

22 (9 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

VAL

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned