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

Package ID: 1861
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:14
Modified at 2016-09-03 23:08:14

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 23:08:14 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MAN.itp 282ed8ff4d68e83cb875e005e4c1b53d281ae949
Structure MAN.pdb 30847bb564403bbdd080548bc37691ef8a9ac517

Compound details
Ligand code MAN
Molecule identifier BBB310517200CD3A
Displayed name (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Canonical IUPAC name (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Formula C6H12O6
Molecular weight 180.16
Charge 0
Number of atoms 24
SMILES O1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO
PubChem CID 185698
CAS RN 29696-75-1
Other names (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol • (2S,3S,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol • (2S,3S,4S,5S,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol • 29696-75-1 • C00936 • alpha-D-Mannose • MAN • ZINC03860903 • CHEBI:28729 • alpha-D-Man • alpha-D-mannopyranose

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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