Package name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-oxidanylpentoxy)oxane-3,4,5-triol

Package ID: 1298
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


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

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 E5G.itp 977aefbb588efafda2668dff269af2fadac23987
Structure E5G.pdb d33169952fadf7034ade37b1ad49dc18e27f9ac6

Compound details

Ligand code E5G
Molecule identifier DC7CE252506D7A0E
Displayed name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-oxidanylpentoxy)oxane-3,4,5-triol
Canonical IUPAC name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-oxidanylpentoxy)oxane-3,4,5-triol
Formula C11H22O7
Molecular weight 266.29
Charge 0
Number of atoms 40
PubChem CID 56603822
Other names


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (