Package name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Package ID: 1772
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:02
Modified at 2016-09-03 23:08:02

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 23:08:02 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology LMD.itp c77087e77abce69a94cc3052dcf264bf8c40bc56
Structure LMD.pdb acc24b70a80e8f85ddca9652cff73c41d07cb76b

Compound details
Ligand code LMD
Molecule identifier FF7257AB66EF1C76
Displayed name (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical IUPAC name (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-tetradecoxy-oxan-3-yl]oxy-oxane-3,4,5-triol
Formula C26H50O11
Molecular weight 538.67
Charge 0
Number of atoms 87
SMILES O(CCCCCCCCCCCCCC)[C@@H]2O[C@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]2O
PubChem CID 9937070
CAS RN 18449-82-6
Other names (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol • (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecoxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecoxy-3-tetrahydropyranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-methylol-6-myristyloxy-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol • (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecoxy-oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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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