Chemical Components in the PDB

pdbe.org/chem
spacer

CME : Summary

Code

CME

One-letter code

C

Molecule name

S,S-(2-HYDROXYETHYL)THIOCYSTEINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(2-hydroxyethyl)disulfanyl]-L-alanine
OpenEye OEToolkits 1.5.0 (2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoic acid

Formula

C5 H11 N O3 S2

Formal charge

0

Molecular weight

197.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CSSCCO
SMILES CACTVS 3.341 N[CH](CSSCCO)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CSSCC(C(=O)O)N)O
Canonical SMILES CACTVS 3.341 N[C@@H](CSSCCO)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CSSC[C@@H](C(=O)O)N)O

IUPAC InChI

InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

IUPAC InChI key

YPUBRSXDQSFQBA-BYPYZUCNSA-N
CME

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned