Chemical Components in the PDB

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KPC : Summary

Code

KPC

One-letter code

X

Molecule name

(2-[2-KETOPROPYLTHIO]ETHANESULFONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(2-oxopropyl)sulfanyl]ethanesulfonic acid
OpenEye OEToolkits 1.5.0 2-(2-oxopropylsulfanyl)ethanesulfonic acid

Formula

C5 H10 O4 S2

Formal charge

0

Molecular weight

198.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCSCC(=O)C
SMILES CACTVS 3.341 CC(=O)CSCC[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)CSCCS(=O)(=O)O
Canonical SMILES CACTVS 3.341 CC(=O)CSCC[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)CSCCS(=O)(=O)O

IUPAC InChI

InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)

IUPAC InChI key

CRNXHFXAXBWIRH-UHFFFAOYSA-N
KPC

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-09-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned