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

Package ID: 1296
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:56
Modified at 2016-09-03 23:06:56

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 23:06:56 | Modified at 2016-09-03 23:06:56 | [download zip]
Type Description Hash (SHA1)
Topology DXI.itp 8391e4077206a62179485d35b0496338447bf0b7
Structure DXI.pdb 7ff51cbb7a106070bd631ca986ee1a8508ecf93e

Compound details
Ligand code DXI
Molecule identifier CE11D4D911340276
Displayed name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
Canonical IUPAC name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-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 44229007
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)

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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