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

Package ID: 1989
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:32
Modified at 2016-09-03 23:08:32

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 23:08:32 | Modified at 2016-09-03 23:08:32 | [download zip]
Type Description Hash (SHA1)
Topology NBV-neutral.itp 0fa56dc35bd18b8a75826b36932e4f8489652071
Structure NBV-neutral.pdb 85a09e9fb2c57194e9d6a0f2b6bd6c6665bb4e46

Compound details
Ligand code NBV
Molecule identifier A62C41481E64AB64
Displayed name (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
Canonical IUPAC name (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
Formula C10H21NO4
Molecular weight 219.28
Charge 0
Number of atoms 36
SMILES C(N1C[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O)CCC
PubChem CID 51634
CAS RN 72599-27-0
Other names (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol • (2R,3R,4R,5S)-1-butyl-2-methylol-piperidine-3,4,5-triol • 134282-77-2 • 72599-27-0 • AIDS-000261 • 1,5-Dideoxy-1,5-N-butylimino-D-glucitol • AIDS000261 • N-Butyl-DNJ • N-Bu-DNJ • N-Butyl-deoxynojirimycin • OGT-918 • Vevesca • NBV • N-(n-butyl)-1,5-dideoxy-1,5-imino-D-glucitol • nchembio850-comp5 • D05032 • Miglustat (USAN) • Zavesca (TN) • 1,5-(BUTYLIMINO)-1,5-DIDEOXY-D-GLUCITOL • 3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, (2R,3r,4R,5S)- • 3,4,5-Piperidinetriol, 1-butyl-2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,5beta))- • BuDNJ • D-Glucitol, 1,5-(butylimino)-1,5-dideoxy- • Miglustat • N-(n-Butyl)deoxynojirimycin • N-Butylmoranoline • N-butyl-1-deoxynojirimycin • OGT 918 • SC 48334 • SC-48334 • Zavesca • n-Butyl deoxynojirimycin • n-Butyl dnj

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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