Chemical Components in the PDB

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OCT : Summary

Code

OCT

One-letter code

X

Molecule name

N-OCTANE

Systematic names

ProgramVersionName
ACDLabs 10.04 octane
OpenEye OEToolkits 1.5.0 octane

Formula

C8 H18

Formal charge

0

Molecular weight

114.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 CCCCCCCC
SMILES CACTVS 3.341 CCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC

IUPAC InChI

InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

IUPAC InChI key

TVMXDCGIABBOFY-UHFFFAOYSA-N
OCT

wwPDB Information

Atom count

26 (8 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