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

Package ID: 1255
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:50
Modified at	2016-09-03 23:06:50
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	DOM.itp	505d908a965974a140473fdb723e344b565d0abd
Structure	DOM.pdb	93222027756234a03065c407bc40deb1812db613

Compound details
Ligand code	DOM
Molecule identifier	7E3B92F87CACFAD8
Displayed name	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,6S)-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
Canonical IUPAC name	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,6S)-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
Formula	C12H22O10
Molecular weight	326.30
Charge	0
Number of atoms	44
SMILES	O2[C@H](O[C@H]1[C@H](O)C[C@H](O[C@@H]1CO)O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO
PubChem CID	17753954
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)