Chemical Components in the PDB

pdbe.org/chem
spacer

DTD : Summary

Code

DTD

One-letter code

X

Molecule name

DITHIANE DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R,5R)-1,2-dithiane-4,5-diol
OpenEye OEToolkits 1.5.0 (4R,5R)-1,2-dithiane-4,5-diol

Formula

C4 H8 O2 S2

Formal charge

0

Molecular weight

152.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1CSSCC1O
SMILES CACTVS 3.341 O[CH]1CSSC[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(CSS1)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1CSSC[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H](CSS1)O)O

IUPAC InChI

InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1

IUPAC InChI key

YPGMOWHXEQDBBV-IMJSIDKUSA-N
DTD

wwPDB Information

Atom count

16 (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