Package name: (2R,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Package ID: 2318
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:18
Modified at 2016-09-03 23:09:18

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 23:09:18 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology RGG.itp 02930847cf41e7bbe25c35e6800468412beb891c
Structure RGG.pdb 86d1a918d0c181a30b5f803d9ff93a8aaaea4271

Compound details
Ligand code RGG
Molecule identifier CAA6C97681CB56E2
Displayed name (2R,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical IUPAC name (2R,3R,4S,5R,6R)-2-[(2R)-2,3-bis(oxidanyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula C9H18O8
Molecular weight 254.24
Charge 0
Number of atoms 35
SMILES O([C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C[C@H](O)CO
PubChem CID 16048618
CAS RN —
Other names (2R,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol • (2R,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2R)-2,3-dihydroxypropyl beta-D-galactopyranoside • 3-O-beta-D-galactosyl-sn-glycerol • CHEBI:15754

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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