Package name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,6-tris(oxidanyl)oxan-2-yl]methoxy]-3,5-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol

Package ID: 1839
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:11
Modified at 2016-09-03 23:08:11

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 23:08:11 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology M5S.itp c8d4ab1427e96eb6ec80eddcc204c2adb3b0a97f
Structure M5S.pdb 61eabcbd35dab39aee743de84fc6ff6ae88395e6

Compound details
Ligand code M5S
Molecule identifier 4BD8333EB1A72738
Displayed name (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,6-tris(oxidanyl)oxan-2-yl]methoxy]-3,5-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
Canonical IUPAC name (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,6-tris(oxidanyl)oxan-2-yl]methoxy]-3,5-bis(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
Formula C30H52O26
Molecular weight 828.73
Charge 0
Number of atoms 108
SMILES O5[C@H](OC[C@H]4O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]2O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]5CO
PubChem CID 49867276
CAS RN —
Other names

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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