Chemical Components in the PDB

pdbe.org/chem
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

CNL : Summary

Code

CNL

One-letter code

X

Molecule name

1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1s,4s)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
OpenEye OEToolkits 1.5.0 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

Formula

C10 H18 O

Formal charge

0

Molecular weight

154.249 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O2C1(CCC(CC1)C2(C)C)C
SMILES CACTVS 3.341 CC12CCC(CC1)C(C)(C)O2
SMILES OpenEye OEToolkits 1.5.0 CC1(C2CCC(O1)(CC2)C)C
Canonical SMILES CACTVS 3.341 CC12CCC(CC1)C(C)(C)O2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(C2CCC(O1)(CC2)C)C

IUPAC InChI

InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+

IUPAC InChI key

WEEGYLXZBRQIMU-WAAGHKOSSA-N
CNL

wwPDB Information

Atom count

29 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-04-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned