Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PAF : Summary

Code

PAF

One-letter code

X

Molecule name

PANTOATE

Synonyms

2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2,4-dihydroxy-3,3-dimethylbutanoate
OpenEye OEToolkits 1.5.0 (2R)-2,4-dihydroxy-3,3-dimethyl-butanoate

Formula

C6 H11 O4

Formal charge

-1

Molecular weight

147.149 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C([O-])C(O)C(C)(C)CO
SMILES CACTVS 3.341 CC(C)(CO)[CH](O)C([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(CO)C(C(=O)[O-])O
Canonical SMILES CACTVS 3.341 CC(C)(CO)[C@@H](O)C([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(CO)[C@H](C(=O)[O-])O

IUPAC InChI

InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1

IUPAC InChI key

OTOIIPJYVQJATP-BYPYZUCNSA-M

Is part of

PN4 , 0JR
PAF

wwPDB Information

Atom count

21 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-11-05

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned