Package name: (1S,4R,5R,6R,7R)-7-(hydroxymethyl)-3-(phenylmethyl)-3-azabicyclo[2.2.2]octane-1,5,6-triol

Package ID: 2557
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:55
Modified at 2016-09-03 23:09:55

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 23:09:55 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology VBZ-neutral.itp 1518af7d5cbc7a98feab8a20d7c6b2abdbe550f3
Structure VBZ-neutral.pdb ebdf4dfb2d800779f580a1f047d2731acd3469d1

Compound details
Ligand code VBZ
Molecule identifier CCF7FCF919D145E6
Displayed name (1S,4R,5R,6R,7R)-7-(hydroxymethyl)-3-(phenylmethyl)-3-azabicyclo[2.2.2]octane-1,5,6-triol
Canonical IUPAC name (1R,4S,5R,6R,8R)-8-(hydroxymethyl)-2-(phenylmethyl)-2-azabicyclo[2.2.2]octane-4,5,6-triol
Formula C15H21NO4
Molecular weight 279.34
Charge 0
Number of atoms 41
SMILES C1N([C@H]2[C@@H](O)[C@@H](O)[C@]1(O)[C@@H](CO)C2)CC3=CC=CC=C3
PubChem CID 10016442
CAS RN —
Other names (1S,4R,5R,6R,7R)-7-(hydroxymethyl)-3-(phenylmethyl)-3-azabicyclo[2.2.2]octane-1,5,6-triol • (1S,4R,5R,6R,7R)-3-(benzyl)-7-methylol-3-azabicyclo[2.2.2]octane-1,5,6-triol

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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