Chemical Components in the PDB

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KPL : Summary

Code

KPL

One-letter code

X

Molecule name

KETOPANTOATE

Synonyms

2-DEHYDROPANTOATE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-hydroxy-3,3-dimethyl-2-oxobutanoic acid
OpenEye OEToolkits 1.5.0 4-hydroxy-3,3-dimethyl-2-oxo-butanoic acid

Formula

C6 H10 O4

Formal charge

0

Molecular weight

146.141 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=O)C(C)(C)CO
SMILES CACTVS 3.341 CC(C)(CO)C(=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(CO)C(=O)C(=O)O
Canonical SMILES CACTVS 3.341 CC(C)(CO)C(=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(CO)C(=O)C(=O)O

IUPAC InChI

InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)

IUPAC InChI key

PKVVTUWHANFMQC-UHFFFAOYSA-N
KPL

wwPDB Information

Atom count

20 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned