Package name: (2R,3R,4R,5R,6S)-2-methoxy-6-methyloxane-3,4,5-triol

Package ID: 2304
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:16
Modified at 2016-09-03 23:09:16

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 23:09:16 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology RAO.itp 774e6f8b7bc48bff201d50bed2848a7ecc4cfb42
Structure RAO.pdb 67d1a9ff4d1569b08ae5938904289bb4c202bb59

Compound details
Ligand code RAO
Molecule identifier 88CC4C598C852815
Displayed name (2R,3R,4R,5R,6S)-2-methoxy-6-methyloxane-3,4,5-triol
Canonical IUPAC name (2R,3R,4R,5R,6S)-2-methoxy-6-methyl-oxane-3,4,5-triol
Formula C7H14O5
Molecular weight 178.18
Charge 0
Number of atoms 26
SMILES O([C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)C
PubChem CID 84695
CAS RN 151334-31-5
Other names (2R,3R,4R,5R,6S)-2-methoxy-6-methyloxane-3,4,5-triol • (2R,3R,4R,5R,6S)-2-methoxy-6-methyl-tetrahydropyran-3,4,5-triol • (2R,3R,4R,5R,6S)-2-methoxy-6-methyltetrahydropyran-3,4,5-triol • (2R,3R,4R,5R,6S)-2-methoxy-6-methyl-oxane-3,4,5-triol • M5275_SIGMA • Methyl alpha-L-rhamnopyranoside • 1-O-METHYL-ALPHA-RHAMNOSE • RAO • EINECS 238-987-7 • Methyl 6-deoxy-alpha-L-mannopyranoside • Methyl rhamnopyranoside

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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