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

Package ID: 2303
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 RAM.itp 309da6df35a0dd04212f2edab247e57627a85a86
Structure RAM.pdb 520cb896fef48567941f0bdee9702ed8f44de838

Compound details
Ligand code RAA
Molecule identifier 7431DEFE1117908F
Displayed name (2R,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol
Canonical IUPAC name (2R,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol
Formula C6H12O5
Molecular weight 164.16
Charge 0
Number of atoms 23
SMILES O1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1C
PubChem CID 439710
CAS RN 10030-85-0
Other names (2R,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol • (2R,3R,4R,5R,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol • 10030-85-0 • alpha-L-Rhamnoside • 6-deoxy-alpha-L-mannopyranoside • CHEBI:27848 • alpha-L-rhamnosides • alpha-L-Rha • ALPHA-RHAMNOSE • RAA • 6-deoxy-alpha-L-mannopyranose • CHEBI:27907 • RAM • alpha-L-rhamnopyranose • C02476 • alpha-6-Deoxy-L-mannose • alpha-L-Mannomethylose • alpha-L-Rhamnose • ZINC03861280

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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