Chemical Components in the PDB

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SSB : Summary

Code

SSB

One-letter code

X

Molecule name

3-BUTYLTHIOLANE 1-OXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3S)-3-butyltetrahydrothiophene 1-oxide
OpenEye OEToolkits 1.5.0 (1S,3S)-3-butylthiolane 1-oxide

Formula

C8 H16 O S

Formal charge

0

Molecular weight

160.277 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S1CCC(CCCC)C1
SMILES CACTVS 3.385 CCCC[CH]1CC[S](=O)C1
SMILES OpenEye OEToolkits 1.7.5 CCCCC1CCS(=O)C1
Canonical SMILES CACTVS 3.385 CCCC[C@H]1CC[S@](=O)C1
Canonical SMILES OpenEye OEToolkits 1.7.5 CCCC[C@H]1CC[S@](=O)C1

IUPAC InChI

InChI=1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10-/m0/s1

IUPAC InChI key

QVVQIIIFHZDBDL-WPRPVWTQSA-N
SSB

wwPDB Information

Atom count

26 (10 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

2012-01-05

Status

Released

Obsoleted

Not Assigned