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

Package ID: 1852
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:13
Modified at 2016-09-03 23:08:13

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 23:08:13 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MA5.itp 78cb3df9c46d120c27eef256ff7d6e8f0ca239c5
Structure MA5.pdb ddba10baaba42cdac72beafb596796a13cc5ac05

Compound details

Ligand code MA5
Molecule identifier C8DAAECCA6B67A01
Displayed name (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(2-cyclohexylethoxy)-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-(2-cyclohexylethoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula C20H36O11
Molecular weight 452.50
Charge 0
Number of atoms 67
SMILES O3[C@H](O[C@H]2[C@H](O)[C@H]([C@H](OCCC1CCCCC1)O[C@@H]2CO)O)[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO
PubChem CID 9547906
CAS RN 260804-65-7
Other names (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(2-cyclohexylethoxy)-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-(2-cyclohexylethoxy)-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-(2-cyclohexylethoxy)-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)-6-(2-cyclohexylethoxy)-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol • 2-Cyclohexylethyl beta-D-maltoside • 29395_FLUKA • Detergent Screening Solution 29/Fluka kit no 66317 • 19164_FLUKA • 2-Cyclohexylethyl beta-D-maltoside 200 mM solution • 2-(6-(2-CYCLOHEXYLETHOXY)-TETRAHYDRO-4,5-DIHYDROXY-2(HYDROXYMETHYL)-2H-PYRAN-3-YLOXY)-TETRAHYDRO-6(HYDROXYMETHYL)-2H-PYRAN-3,4,5-TRIOL • CYCLOHEXYLETHYL-BETA-D-MALTOSIDE • Cymal-2 • MA5 • 2-Cyclohexylethyl beta-D-maltoside 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)