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

Package ID: 896
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:03
Modified at 2016-09-03 23:06:03

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 23:06:03 | Modified at 2016-09-03 23:06:03 | [download zip]
Type Description Hash (SHA1)
Topology BGC.itp dbdcbc96a0bd717d72cd2f9b3c8f40a8bc654ee8
Structure BGC.pdb 40de9395257703f10728d8c99dfe75fe1e37e0be

Compound details
Ligand code BGC
Molecule identifier CEED78E6DEA2362E
Displayed name (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Canonical IUPAC name (2R,3R,4S,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 64689
CAS RN 492-61-5
Other names (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol • (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol • (2R,3R,4S,5S,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol • 108942-17-2 • 28905-12-6 • 492-64-8 • 50986-29-3 • 53991-51-8 • 492-61-5 • C00221 • CHEBI:15903 • EINECS 207-756-2 • beta-D-Glucopyranose, anhydrous • ZINC03833800 • nchembio850-comp3 • BGC • InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s

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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