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

Package ID: 1780
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:03
Modified at 2016-09-03 23:08:03

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 23:08:03 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology LMT.itp b59836a52c17fe3bd2368c0d5793bc9a7f378f32
Structure LMT.pdb fc2bb4a30f25ba09227597a02d04ff5871b9aa6f

Compound details
Ligand code LMT
Molecule identifier 7AA2A714C25E513A
Displayed name (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical IUPAC name (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-dodecoxy-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula C24H46O11
Molecular weight 510.62
Charge 0
Number of atoms 81
SMILES O([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)CCCCCCCCCCCC
PubChem CID 114880
CAS RN 69227-93-6
Other names (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol • (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-lauryloxy-2-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol • 69227-93-6 • Lauryl maltoside • beta-D-Glucopyranoside, dodecyl 4-O-alpha-D-glucopyranosyl- • D4641_SIGMA • D5172_SIGMA • n-Dodecyl beta-D-maltoside • DODECYL-BETA-D-MALTOSIDE • LMT • Lauryl-beta-D-maltoside • Dodecyl maltoside

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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