Chemical Components in the PDB

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4AT : Summary

Code

4AT

One-letter code

X

Molecule name

5-OXOHEXANOIC ACID

Synonyms

4-ACETYLBUTYRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5-oxohexanoic acid
OpenEye OEToolkits 1.5.0 5-oxohexanoic acid

Formula

C6 H10 O3

Formal charge

0

Molecular weight

130.142 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)

IUPAC InChI key

MGTZCLMLSSAXLD-UHFFFAOYSA-N
4AT

wwPDB Information

Atom count

19 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned