Chemical Components in the PDB

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PDT : Summary

Code

PDT

One-letter code

X

Molecule name

1,3-PROPANEDITHIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 propane-1,3-dithiol
OpenEye OEToolkits 1.5.0 propane-1,3-dithiol

Formula

C3 H8 S2

Formal charge

0

Molecular weight

108.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 SCCCS
SMILES CACTVS 3.341 SCCCS
SMILES OpenEye OEToolkits 1.5.0 C(CS)CS
Canonical SMILES CACTVS 3.341 SCCCS
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CS)CS

IUPAC InChI

InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2

IUPAC InChI key

ZJLMKPKYJBQJNH-UHFFFAOYSA-N
PDT

wwPDB Information

Atom count

13 (5 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