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

Package ID: 868
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:05:59
Modified at	2016-09-03 23:05:59
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	B4G.itp	a429ee83892b26b53ac6c7449d0faa5b30304c7e
Structure	B4G.pdb	6e5975cee71994dc36bae63922b748444b1197ae

Compound details
Ligand code	B4G
Molecule identifier	4BDDAB6C1E47A0B4
Displayed name	(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical IUPAC name	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
Formula	C18H32O16
Molecular weight	504.44
Charge	0
Number of atoms	66
SMILES	O3[C@@H](O[C@@H]1[C@H](O)[C@H]([C@@H](O[C@@H]1CO)O[C@@H]2[C@H](O)[C@H]([C@H](O)O[C@@H]2CO)O)O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO
PubChem CID	448924
CAS RN	—
Other names	(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol • (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]-3-tetrahydropyranyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol • (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-methylol-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol • (2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol • B4G • BETA-1,4-GALACTOTRIOSIDE • GALACTOTRIOSE • GAL-(1-4)GAL-(1-4)GAL

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)