Chemical Components in the PDB

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HEZ : Summary

Code

HEZ

One-letter code

X

Molecule name

HEXANE-1,6-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 hexane-1,6-diol
OpenEye OEToolkits 1.5.0 hexane-1,6-diol

Formula

C6 H14 O2

Formal charge

0

Molecular weight

118.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCCCCCO
SMILES CACTVS 3.341 OCCCCCCO
SMILES OpenEye OEToolkits 1.5.0 C(CCCO)CCO
Canonical SMILES CACTVS 3.341 OCCCCCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCCO)CCO

IUPAC InChI

InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

IUPAC InChI key

XXMIOPMDWAUFGU-UHFFFAOYSA-N
HEZ

wwPDB Information

Atom count

22 (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