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

Package ID: 2330
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:20
Modified at 2016-09-03 23:09:20

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 23:09:20 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology RM4.itp ebc9224caa657defbfbe9c20f31d68a211a1ef75
Structure RM4.pdb 8b7925ab77955bcc296297e8bfb1890e55a2efa0

Compound details
Ligand code RM4
Molecule identifier 9CC3B531240ACD3E
Displayed name (2S,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol
Canonical IUPAC name (2S,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 439730
CAS RN —
Other names (2S,3R,4R,5R,6S)-6-methyloxane-2,3,4,5-tetrol • (2S,3R,4R,5R,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol • ZINC03861281 • 6-deoxy-beta-L-mannopyranose • CHEBI:27586 • beta-L-rhamnopyranose • C02338 • beta-6-Deoxy-L-mannose • beta-L-Mannomethylose • beta-L-Rhamnose • beta-L-Rhamnoside • 6-deoxy-beta-L-mannopyranoside • CHEBI:27426 • beta-L-rhamnosides

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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