Chemical Components in the PDB

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HED : Summary

Code

HED

One-letter code

X

Molecule name

2-HYDROXYETHYL DISULFIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2,2'-disulfanediyldiethanol
OpenEye OEToolkits 1.5.0 2-(2-hydroxyethyldisulfanyl)ethanol

Formula

C4 H10 O2 S2

Formal charge

0

Molecular weight

154.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCSSCCO
SMILES CACTVS 3.341 OCCSSCCO
SMILES OpenEye OEToolkits 1.5.0 C(CSSCCO)O
Canonical SMILES CACTVS 3.341 OCCSSCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CSSCCO)O

IUPAC InChI

InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2

IUPAC InChI key

KYNFOMQIXZUKRK-UHFFFAOYSA-N
HED

wwPDB Information

Atom count

18 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned