Chemical Components in the PDB

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M2S : Summary

Code

M2S

One-letter code

M

Molecule name

3-{[(R)-methylsulfinyl]methyl}-L-valine

Synonyms

3,3-dimethyl-methionine sulfoxide

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{[(R)-methylsulfinyl]methyl}-L-valine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoic acid

Formula

C7 H15 N O3 S

Formal charge

0

Molecular weight

193.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(C)CC(C)(C)C(N)C(=O)O
SMILES CACTVS 3.341 C[S](=O)CC(C)(C)[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(CS(=O)C)C(C(=O)O)N
Canonical SMILES CACTVS 3.341 C[S@@](=O)CC(C)(C)[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C[S@](=O)C)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C7H15NO3S/c1-7(2,4-12(3)11)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-,12-/m1/s1

IUPAC InChI key

MOBZVMLNWJMVLB-DAZVOFDJSA-N
M2S

wwPDB Information

Atom count

27 (12 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

MET

Defined at

2008-06-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned