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

Package ID: 869
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:59
Modified at 2016-09-03 23:05:59

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 23:05:59 | Modified at 2016-09-03 23:05:59 | [download zip]
Type Description Hash (SHA1)
Topology B7G.itp e3f4f13622e66a5e3a48f155ed61c95c95b560e6
Structure B7G.pdb 3d9dd40b359bdf75f6d5b865cee6d77ce3cbc905

Compound details
Ligand code B7G
Molecule identifier 5725A0E6FE89B30A
Displayed name (2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical IUPAC name (2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula C13H26O6
Molecular weight 278.34
Charge 0
Number of atoms 45
SMILES O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCCCCCC
PubChem CID 448173
CAS RN 78617-12-6
Other names (2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)oxane-3,4,5-triol • (2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2R,3R,4S,5S,6R)-2-heptoxy-6-methylol-tetrahydropyran-3,4,5-triol • B7G • HEPTYL-BETA-D-GLUCOPYRANOSIDE • H1389_SIGMA • n-Heptyl beta-D-glucopyranoside • 44615_FLUKA • Detergent Screening Solution 02/Fluka kit no 66317 • Heptyl-beta-D-glucopyranoside 150 mM solution • Heptyl-beta-D-glucopyranoside solution

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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