Package name: (2S,3R,4S,5S)-oxane-2,3,4,5-tetrol

Package ID: 829
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:54
Modified at 2016-09-03 23:05:54

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 23:05:54 | Modified at 2016-09-03 23:05:54 | [download zip]
Type Description Hash (SHA1)
Topology ARB.itp 6c9cb2d4d71124109c34f5703759668cb2240e54
Structure ARB.pdb 13607376296ecd4dfd9383199c5090756d054ec8

Compound details
Ligand code ARB
Molecule identifier E55FAFF26A85249B
Displayed name (2S,3R,4S,5S)-oxane-2,3,4,5-tetrol
Canonical IUPAC name (2S,3R,4S,5S)-oxane-2,3,4,5-tetrol
Formula C5H10O5
Molecular weight 150.13
Charge 0
Number of atoms 20
SMILES O1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1
PubChem CID 439764
CAS RN —
Other names (2S,3R,4S,5S)-oxane-2,3,4,5-tetrol • (2S,3R,4S,5S)-tetrahydropyran-2,3,4,5-tetrol • ARB • NCGC00160355-01 • beta-L-arabinopyranose • alpha-L-Arabinose • CHEBI:40886 • C02604 • ZINC03860202

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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