Chemical Components in the PDB

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OC9 : Summary

Code

OC9

One-letter code

X

Molecule name

OCTAN-1-OL

Systematic names

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

Formula

C8 H18 O

Formal charge

0

Molecular weight

130.228 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCO
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCO
Canonical SMILES CACTVS 3.341 CCCCCCCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCO

IUPAC InChI

InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

IUPAC InChI key

KBPLFHHGFOOTCA-UHFFFAOYSA-N
OC9

wwPDB Information

Atom count

27 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-05-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned