Chemical Components in the PDB

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MSA : Summary

Code

MSA

One-letter code

G

Molecule name

(2-S-METHYL) SARCOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-(methylamino)(methylsulfanyl)ethanoic acid
OpenEye OEToolkits 1.5.0 (2R)-2-methylamino-2-methylsulfanyl-ethanoic acid

Formula

C4 H9 N O2 S

Formal charge

0

Molecular weight

135.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(SC)NC
SMILES CACTVS 3.341 CN[CH](SC)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CNC(C(=O)O)SC
Canonical SMILES CACTVS 3.341 CN[C@H](SC)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN[C@@H](C(=O)O)SC

IUPAC InChI

InChI=1S/C4H9NO2S/c1-5-3(8-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1

IUPAC InChI key

MOIPICHFNZESGC-GSVOUGTGSA-N
MSA

wwPDB Information

Atom count

17 (8 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

HETAIN

Is modified

Yes

Standard parent

GLY

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned