Package name: (2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

Package ID: 791
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:49
Modified at 2016-09-03 23:05:49

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 23:05:49 | Modified at 2016-09-03 23:05:49 | [download zip]
Type Description Hash (SHA1)
Topology ALL.itp ea1dcb966e799bf9b0722720af47660489b9a6d8
Structure ALL.pdb 57e11ff58f256b78eea81f51e1eddf403c8e3cb4

Compound details
Ligand code ALL
Molecule identifier AF3E19FF15A2C6FF
Displayed name (2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Canonical IUPAC name (2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Formula C6H12O6
Molecular weight 180.16
Charge 0
Number of atoms 24
SMILES O1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1CO
PubChem CID 448388
CAS RN 167683219200
Other names (2R,3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol • (2R,3R,4R,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol • (2R,3R,4R,5S,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol • 05750_FLUKA • CHEBI:40656 • ZINC04095659 • 285005_ALDRICH • A6390_SIGMA • ALL • beta-D-Allopyranose

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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