Package name: (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

Package ID: 1911
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:21
Modified at 2016-09-03 23:08:21

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 23:08:21 | Modified at 2016-09-03 23:08:21 | [download zip]
Type Description Hash (SHA1)
Topology MIG-neutral.itp a34b8e5df02824fa0a30063ac4c3e58af3e988fc
Structure MIG-neutral.pdb dc001d3172e31abed09ebf2211c4c87fed8580b6

Compound details
Ligand code MIG
Molecule identifier 8509E55F809416D4
Displayed name (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
Canonical IUPAC name (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula C8H17NO5
Molecular weight 207.23
Charge 0
Number of atoms 31
SMILES C(N1[C@H](CO)[C@@H](O)[C@H](O)[C@H](C1)O)CO
PubChem CID 441314
CAS RN 72432-03-2
Other names (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol • (2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-methylol-piperidine-3,4,5-triol • 72432-03-2 • D00625 • Glyset • Glyset (TN) • Miglitol (JAN/USAN/INN) • Bay-m-1099 • Seibule • MLS000759514 • SMR000466381 • C07708 • Miglitol • Plumarol • SK-983 • Diastabol

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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