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

Package ID: 1179
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:40
Modified at 2016-09-03 23:06:40

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 23:06:40 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DGJ-neutral.itp b7bad4e8c8f7cef04987443a52ae99f45a14a259
Structure DGJ-neutral.pdb a3713d74be1a87d0b8d2fa2b1f198fb4a987f594

Compound details
Ligand code DGJ
Molecule identifier C7E69D0323FC07B9
Displayed name (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
Canonical IUPAC name (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula C6H13NO4
Molecular weight 163.17
Charge 0
Number of atoms 24
SMILES N1C[C@H](O)[C@@H](O)[C@H]([C@H]1CO)O
PubChem CID 176077
CAS RN 108147-54-2
Other names (2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol • (2R,3S,4R,5S)-2-methylolpiperidine-3,4,5-triol • 108147-54-2 • NCGC00025085-01 • Tocris-1258 • 2-(Hydroxymethyl)-3,4,5-piperidinetriol hydrochloride • 1,5-Dideoxy-1,5-iminogalactitol • D-Galactitol, 1,5-dideoxy-1,5-imino- • DDIG • AIDS-158008 • AIDS158008 • NSC658776 (HYDROCHLORIDE SALT)

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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