Chemical Components in the PDB

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MDX : Summary

Code

MDX

One-letter code

X

Molecule name

11-MERCAPTOUNDECANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 11-sulfanylundecanoic acid
OpenEye OEToolkits 1.5.0 11-sulfanylundecanoic acid

Formula

C11 H22 O2 S

Formal charge

0

Molecular weight

218.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCCCCCS
SMILES CACTVS 3.341 OC(=O)CCCCCCCCCCS
SMILES OpenEye OEToolkits 1.5.0 C(CCCCCS)CCCCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCCCCCCCCCS
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCCCCS)CCCCC(=O)O

IUPAC InChI

InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)

IUPAC InChI key

GWOLZNVIRIHJHB-UHFFFAOYSA-N
MDX

wwPDB Information

Atom count

36 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned