Chemical Components in the PDB

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KMT : Summary

Code

KMT

One-letter code

X

Molecule name

4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(methylsulfanyl)-2-oxobutanoic acid
OpenEye OEToolkits 1.5.0 4-methylsulfanyl-2-oxo-butanoic acid

Formula

C5 H8 O3 S

Formal charge

0

Molecular weight

148.18 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=O)CCSC
SMILES CACTVS 3.341 CSCCC(=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CSCCC(=O)C(=O)O
Canonical SMILES CACTVS 3.341 CSCCC(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CSCCC(=O)C(=O)O

IUPAC InChI

InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

IUPAC InChI key

SXFSQZDSUWACKX-UHFFFAOYSA-N
KMT

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-10-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned