Chemical Components in the PDB

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CCN : Summary

Code

CCN

One-letter code

X

Molecule name

ACETONITRILE

Systematic names

ProgramVersionName
ACDLabs 11.02 acetonitrile
OpenEye OEToolkits 1.6.1 ethanenitrile

Formula

C2 H3 N

Formal charge

0

Molecular weight

41.052 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 N#CC
SMILES CACTVS 3.352 CC#N
SMILES OpenEye OEToolkits 1.7.0 CC#N
Canonical SMILES CACTVS 3.352 CC#N
Canonical SMILES OpenEye OEToolkits 1.7.0 CC#N

IUPAC InChI

InChI=1S/C2H3N/c1-2-3/h1H3

IUPAC InChI key

WEVYAHXRMPXWCK-UHFFFAOYSA-N
CCN

wwPDB Information

Atom count

6 (3 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