Package name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Package ID: 1854
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 MAB.itp 9c2ba37d8e44c7b7df057d09b1c616981ab8ed7f
Structure MAB.pdb 54ff6041a852c04363c73c66cd9e23a263fde559

Compound details
Ligand code MAB
Molecule identifier 3FA32EA160670263
Displayed name (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Canonical IUPAC name (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
Formula C12H22O11
Molecular weight 342.30
Charge 0
Number of atoms 45
SMILES O2[C@@H](O[C@H]1[C@H](O)[C@@H]([C@H](O)O[C@@H]1CO)O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2CO
PubChem CID 448165
CAS RN —
Other names (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol • (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol • (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]tetrahydropyran-3,4,5-triol • (2R,3S,4S,5S,6S)-2-methylol-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol • (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol • MAB • 4-O-beta-D-mannopyranosyl-beta-D-mannopyranose • CHEBI:28085 • beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranose • beta-mannobiose • Mannobiose

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

Actions
Documentation
Support

"Is That a Real Poncho ?" (F. Zappa)