Chemical Components in the PDB

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ODI : Summary

Code

ODI

One-letter code

X

Molecule name

OCTANE-1,8-DIOL

Synonyms

1,8-OCTANEDIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 octane-1,8-diol
OpenEye OEToolkits 1.5.0 octane-1,8-diol

Formula

C8 H18 O2

Formal charge

0

Molecular weight

146.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCCCCCCCO
SMILES CACTVS 3.341 OCCCCCCCCO
SMILES OpenEye OEToolkits 1.5.0 C(CCCCO)CCCO
Canonical SMILES CACTVS 3.341 OCCCCCCCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCCCO)CCCO

IUPAC InChI

InChI=1S/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2

IUPAC InChI key

OEIJHBUUFURJLI-UHFFFAOYSA-N
ODI

wwPDB Information

Atom count

28 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned