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

Package ID: 1175
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 DFU-neutral.itp b4ce811b359370f339356c064f5365f71a1b802e
Structure DFU-neutral.pdb 50f284d3adc3b4f2b453d7e33ef4e33836453483

Compound details
Ligand code DFU
Molecule identifier F4EAC59685E3627D
Displayed name (2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol
Canonical IUPAC name (2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol
Formula C6H13NO3
Molecular weight 147.17
Charge 0
Number of atoms 23
SMILES N1[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](C1)O
PubChem CID 122618
CAS RN 99212-30-3
Other names (2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol • 99212-30-3 • L-fuco-Deoxynojirimycin • DFU • D-Galactitol, 1,2,6-trideoxy-2,6-imino- • 1,2,6-Trideoxy-2,6-imino-D-galactitol • 1,5-Dideoxy-1,5-iminofucitol • 1,5-Dideoxy-1,5-imino-L-fucitol • 3,4,5-Piperidinetriol, 2-methyl-, (2S,3R,4S,5R)- • AIDS-001134 • AIDS001134 • Deoxyfuconojirimycin

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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