Chemical Components in the PDB

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AAE : Summary

Code

AAE

One-letter code

X

Molecule name

ACETOACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-oxobutanoic acid
OpenEye OEToolkits 1.5.0 3-oxobutanoic acid

Formula

C4 H6 O3

Formal charge

0

Molecular weight

102.089 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

IUPAC InChI key

WDJHALXBUFZDSR-UHFFFAOYSA-N
AAE

wwPDB Information

Atom count

13 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned