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

Package ID: 1103
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:30
Modified at 2016-09-03 23:06:30

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 23:06:30 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology CVM.itp d739c0d905ecdc6af49be6161f29d3af08e5f1a8
Structure CVM.pdb 290c9ceddccff5902a2d92e32d201803b4d6fc55

Compound details
Ligand code CVM
Molecule identifier 2D7E0A8EC9B7B253
Displayed name (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(4-cyclohexylbutoxy)-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-(4-cyclohexylbutoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula C22H40O11
Molecular weight 480.55
Charge 0
Number of atoms 73
SMILES O3[C@H](O[C@H]2[C@H](O)[C@H]([C@H](OCCCCC1CCCCC1)O[C@@H]2CO)O)[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO
PubChem CID 11655939
CAS RN 181135-57-9
Other names (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(4-cyclohexylbutoxy)-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-(4-cyclohexylbutoxy)-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-(4-cyclohexylbutoxy)-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-(4-cyclohexylbutoxy)-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-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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