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

Package ID: 1270
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:52
Modified at	2016-09-03 23:06:52
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

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

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	DR5.itp	aa774f009dcc476bf1ec878cce5a8d91ddbb0782
Structure	DR5.pdb	9b68d3481b955ff4a99758dbe7b54767806b0d60

Compound details
Ligand code	DR5
Molecule identifier	71C15B9EE6AA5144
Displayed name	(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical IUPAC name	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(oxidanyl)oxan-3-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]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H]2O)C
PubChem CID	121942
CAS RN	—
Other names	(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol • (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2S,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-3-tetrahydropyranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol • (2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol • 7216-69-5 • Methyl beta-lactoside • DR5 • M5026_SIGMA • Methyl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranoside • beta-D-Gal-[1->4]-beta-D-Glc-1->OMe • BETA-METHYLLACTOSIDE • METHYL 4-O-L-GLUCOPYRANOSYL-ALPHA-L-RIBO-HEXOPYRANOSIDE • Methyl alpha-lactoside • Methyl-beta-D-lactoside • Methyl-beta-lactoside • beta-D-Glucopyranoside, methyl 4-O-beta-D-galactopyranosyl- • methyl lactoside

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)