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

Package ID: 2270
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:11
Modified at 2016-09-03 23:09:11

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 23:09:11 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology PTO-ion-1.itp 472a34c141617aba833bed4202ecee3961c7556d
Structure PTO-ion-1.pdb e51e71693b9101e8324a9f4ab5ba4ca3d80d1c62

Compound details

Ligand code PTO
Molecule identifier A2882F79AE901F2A
Displayed name (1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
Canonical IUPAC name (1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
Formula C8H16NO
Molecular weight 142.22
Charge 1
Number of atoms 26
SMILES C[NH+]1[C@@H]2CC[C@H]1C[C@H](O)C2
PubChem CID 11859618
CAS RN 120-29-6
Other names (1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol • ZINC00158421 • ZINC00158422

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)