Package name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

Package ID: 1505
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:24
Modified at 2016-09-03 23:07:24

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 23:07:24 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GYP.itp ff3f9bdc44782d39d2e0c4fc543979a73b8f10d5
Structure GYP.pdb aa07e8c748b71517d079b7599245af4b202170b9

Compound details
Ligand code GYP
Molecule identifier 0A28BE5A8ADF1D59
Displayed name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Canonical IUPAC name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol
Formula C7H14O6
Molecular weight 194.18
Charge 0
Number of atoms 27
SMILES O([C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C
PubChem CID 64947
CAS RN —
Other names (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol • (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3,4,5-triol • (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxytetrahydropyran-3,4,5-triol • (2S,3R,4S,5S,6R)-2-methoxy-6-methylol-tetrahydropyran-3,4,5-triol • (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol • 1321-19-3 • 15941-70-5 • 25281-47-4 • 25360-06-9 • 6817-79-4 • AI3-18790 • EINECS 202-571-3 • Glucopyranoside, methyl, alpha-D- • Methyl alpha-D-glucopyranoside • Methyl alpha-D-glucoside • Methyl alpha-D-glucoside (VAN) • Methyl-alpha-D-glucopyranoside • NSC 102101 • alpha-D-Glucopyranoside, methyl • alpha-D-Glucoside, methyl • alpha-Methyl D-glucose ether • alpha-Methyl-D-glucoside • alpha-Methylglucoside • ZINC03861272 • GYP • ALPHA-METHYL-D-GLUCOPYRANOSIDE • M9376_SIGMA • 66940_FLUKA

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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