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

Package ID: 1874
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:16
Modified at 2016-09-03 23:08:16

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 23:08:16 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MDM.itp b420384813d904af2b0d0f95f4529ef435f8a0ad
Structure MDM.pdb 9a7954f82dad8975fddc54448c17be72f178c89b

Compound details
Ligand code MDM
Molecule identifier 5D31A1002DF91425
Displayed name (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical IUPAC name (2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
Formula C13H24O11
Molecular weight 356.33
Charge 0
Number of atoms 48
SMILES O([C@H]2O[C@H](CO)[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
PubChem CID 3080923
CAS RN 72028-62-7
Other names (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol • (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-4-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2R,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-4-tetrahydropyranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-methylol-tetrahydropyran-4-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol • (2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol • 72028-62-7 • MAN-(1-3)MAM • M 3-O-MM • MDM • Methyl 3-O-alpha-D-mannopyranosyl-alpha-D-mannopyranoside • Methyl 3-O-mannopyranosylmannopyranoside • alpha-D-Mannopyranoside, methyl 3-O-alpha-D-mannopyranosyl- • MAN-(1-3)MMA • Man(alpha1-3)man(alpha1)-ome • METHYL-O3-(ALPHA-D-MANNOSE)-ALPHA-D-MANNOSE

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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