Chemical Components in the PDB

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ASF : Summary

Code

ASF

One-letter code

X

Molecule name

3-(BUTYLSULPHONYL)-PROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(butylsulfonyl)propanoic acid
OpenEye OEToolkits 1.5.0 3-butylsulfonylpropanoic acid

Formula

C7 H14 O4 S

Formal charge

0

Molecular weight

194.249 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(CCC(=O)O)CCCC
SMILES CACTVS 3.341 CCCC[S](=O)(=O)CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCS(=O)(=O)CCC(=O)O
Canonical SMILES CACTVS 3.341 CCCC[S](=O)(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCS(=O)(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)

IUPAC InChI key

GSHVAQAKBLEIEY-UHFFFAOYSA-N
ASF

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2007-10-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned