Chemical Components in the PDB

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CNX : Summary

Code

CNX

One-letter code

X

Molecule name

heptanenitrile

Synonyms

1-cyanohexane

Systematic names

ProgramVersionName
ACDLabs 10.04 heptanenitrile
OpenEye OEToolkits 1.5.0 heptanenitrile

Formula

C7 H13 N

Formal charge

0

Molecular weight

111.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#CCCCCCC
SMILES CACTVS 3.341 CCCCCCC#N
SMILES OpenEye OEToolkits 1.5.0 CCCCCCC#N
Canonical SMILES CACTVS 3.341 CCCCCCC#N
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCC#N

IUPAC InChI

InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3

IUPAC InChI key

SDAXRHHPNYTELL-UHFFFAOYSA-N
CNX

wwPDB Information

Atom count

21 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned