Package name: (2R,3R,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyoxane-2,3,5-triol

Package ID: 1700
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:52
Modified at 2016-09-03 23:07:52

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 23:07:52 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology KHO.itp 00800c8c472e523f381264258d4e0c148c9414f3
Structure KHO.pdb 5483fcc6e4436c66dd49155ffe29bbc36b61f158

Compound details
Ligand code KHO
Molecule identifier D92AAEE3FED16FF0
Displayed name (2R,3R,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyoxane-2,3,5-triol
Canonical IUPAC name (2R,3R,4S,5R)-4-[(2S,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxyoxane-2,3,5-triol
Formula C10H18O9
Molecular weight 282.25
Charge 0
Number of atoms 37
SMILES O2[C@@H](O[C@H]1[C@H](O)CO[C@@H](O)[C@@H]1O)[C@H](O)[C@@H](O)[C@@H]2CO
PubChem CID 448208
CAS RN —
Other names (2R,3R,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyoxane-2,3,5-triol • (2R,3R,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxytetrahydropyran-2,3,5-triol • (2R,3R,4S,5R)-4-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]oxy]tetrahydropyran-2,3,5-triol • (2R,3R,4S,5R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]oxytetrahydropyran-2,3,5-triol • ARA-ALPHA(1,3)-XYL • KHO • 4-(3,4-DIHYDROXY-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-2-YLOXY)-TETRAHYDRO-PYRAN-2,3,5-TRIOL

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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