Chemical Components in the PDB

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TNE : Summary

Code

TNE

One-letter code

X

Molecule name

8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE

Synonyms

TROPINONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
OpenEye OEToolkits 1.5.0 (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one

Formula

C8 H13 N O

Formal charge

0

Molecular weight

139.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1CC2N(C)C(C1)CC2
SMILES CACTVS 3.341 CN1[CH]2CC[CH]1CC(=O)C2
SMILES OpenEye OEToolkits 1.5.0 CN1C2CCC1CC(=O)C2
Canonical SMILES CACTVS 3.341 CN1[C@H]2CC[C@@H]1CC(=O)C2
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1[C@H]2CC[C@@H]1CC(=O)C2

IUPAC InChI

InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+

IUPAC InChI key

QQXLDOJGLXJCSE-KNVOCYPGSA-N
TNE

wwPDB Information

Atom count

23 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-05-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned