Chemical Components in the PDB

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AKR : Summary

Code

AKR

One-letter code

X

Molecule name

ACRYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 prop-2-enoic acid
OpenEye OEToolkits 1.5.0 prop-2-enoic acid

Formula

C3 H4 O2

Formal charge

0

Molecular weight

72.063 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)

IUPAC InChI key

NIXOWILDQLNWCW-UHFFFAOYSA-N
AKR

wwPDB Information

Atom count

9 (5 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned