Chemical Components in the PDB

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ACN : Summary

Code

ACN

One-letter code

X

Molecule name

ACETONE

Systematic names

ProgramVersionName
ACDLabs 11.02 propan-2-one
OpenEye OEToolkits 1.6.1 propan-2-one

Formula

C3 H6 O

Formal charge

0

Molecular weight

58.079 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(C)C
SMILES CACTVS 3.352 CC(C)=O
SMILES OpenEye OEToolkits 1.7.0 CC(=O)C
Canonical SMILES CACTVS 3.352 CC(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(=O)C

IUPAC InChI

InChI=1S/C3H6O/c1-3(2)4/h1-2H3

IUPAC InChI key

CSCPPACGZOOCGX-UHFFFAOYSA-N
ACN

wwPDB Information

Atom count

10 (4 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