Chemical Components in the PDB

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HP6 : Summary

Code

HP6

One-letter code

X

Molecule name

HEPTANE

Systematic names

ProgramVersionName
ACDLabs 10.04 heptane
OpenEye OEToolkits 1.5.0 heptane

Formula

C7 H16

Formal charge

0

Molecular weight

100.202 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

IUPAC InChI key

IMNFDUFMRHMDMM-UHFFFAOYSA-N
HP6

wwPDB Information

Atom count

23 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-08-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned