Chemical Components in the PDB

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QT8 : Summary

Code

QT8

One-letter code

X

Molecule name

3-oxidanylidenepentanoic acid

Synonyms

3-oxovalerate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-oxidanylidenepentanoic acid

Formula

C5 H8 O3

Formal charge

0

Molecular weight

116.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)CC(=O)O
Canonical SMILES CACTVS 3.385 CCC(=O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)CC(=O)O

IUPAC InChI

InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)

IUPAC InChI key

FHSUFDYFOHSYHI-UHFFFAOYSA-N
QT8

wwPDB Information

Atom count

16 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-05

Last modified at

2020-10-02

Status

Released

Obsoleted

Not Assigned