Chemical Components in the PDB

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CAE : Summary

Code

CAE

One-letter code

X

Molecule name

CAMPHANE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1s,4s)-1,7,7-trimethylbicyclo[2.2.1]heptane
OpenEye OEToolkits 1.5.0 1,7,7-trimethylbicyclo[2.2.1]heptane

Formula

C10 H18

Formal charge

0

Molecular weight

138.25 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 CC2(C)C1CCC2(CC1)C
SMILES CACTVS 3.341 CC12CCC(CC1)C2(C)C
SMILES OpenEye OEToolkits 1.5.0 CC1(C2CCC1(CC2)C)C
Canonical SMILES CACTVS 3.341 CC12CCC(CC1)C2(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(C2CCC1(CC2)C)C

IUPAC InChI

InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+

IUPAC InChI key

BEWYHVAWEKZDPP-WAAGHKOSSA-N
CAE

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

2001-01-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned