Chemical Components in the PDB

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060 : Summary

Code

060

One-letter code

X

Molecule name

S-methyl-D-cysteine

Systematic names

ProgramVersionName
ACDLabs 12.01 S-methyl-D-cysteine
OpenEye OEToolkits 1.9.2 (2S)-2-azanyl-3-methylsulfanyl-propanoic acid

Formula

C4 H9 N O2 S

Formal charge

0

Molecular weight

135.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CSC
SMILES CACTVS 3.385 CSC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CSCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 CSC[C@@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CSC[C@H](C(=O)O)N

IUPAC InChI

InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

IUPAC InChI key

IDIDJDIHTAOVLG-GSVOUGTGSA-N

Is part of

WT4
060

wwPDB Information

Atom count

17 (8 without Hydrogen)

Polymer type

Amino Acid

Type description

D-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-25

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned