Chemical Components in the PDB

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HEX : Summary

Code

HEX

One-letter code

X

Molecule name

HEXANE

Systematic names

ProgramVersionName
ACDLabs 10.04 hexane
OpenEye OEToolkits 1.5.0 hexane

Formula

C6 H14

Formal charge

0

Molecular weight

86.175 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3

IUPAC InChI key

VLKZOEOYAKHREP-UHFFFAOYSA-N
HEX

wwPDB Information

Atom count

20 (6 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