Chemical Components in the PDB

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DE1 : Summary

Code

DE1

One-letter code

X

Molecule name

DECAN-1-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 decan-1-ol
OpenEye OEToolkits 1.5.0 decan-1-ol

Formula

C10 H22 O

Formal charge

0

Molecular weight

158.281 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCO
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCO
Canonical SMILES CACTVS 3.341 CCCCCCCCCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCO

IUPAC InChI

InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

IUPAC InChI key

MWKFXSUHUHTGQN-UHFFFAOYSA-N
DE1

wwPDB Information

Atom count

33 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned