Package name: (1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one

Package ID: 2493
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:44
Modified at 2016-09-03 23:09:44

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:09:44 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TNE-ion-1.itp 587972c534d732cdb76332d7f0f3672da3172277
Structure TNE-ion-1.pdb 8787d086c5c5f73ac18e67f027bfb314e9f11266

Compound details
Ligand code TNE
Molecule identifier DB0E5BEFF43A2974
Displayed name (1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one
Canonical IUPAC name (1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one
Formula C8H14NO
Molecular weight 140.20
Charge 1
Number of atoms 24
SMILES C[NH+]1[C@@H]2CC(=O)C[C@H]1CC2
PubChem CID 698003
CAS RN 532-24-1
Other names (1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-one • ZINC00074847 • ZINC00074846

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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