Package name: (2S,3S,4R,5S)-oxane-2,3,4,5-tetrol

Package ID: 1812
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:07
Modified at 2016-09-03 23:08:07


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 23:08:07 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology LXC.itp 84a76b5dd8199a59f66c3d50ca9acfebb0775925
Structure LXC.pdb 4da19c5fdb1bc99d17cc2c008dcbe02cfb954be4

Compound details

Ligand code LXC
Molecule identifier DD3945C821F01F91
Displayed name (2S,3S,4R,5S)-oxane-2,3,4,5-tetrol
Canonical IUPAC name (2S,3S,4R,5S)-oxane-2,3,4,5-tetrol
Formula C5H10O5
Molecular weight 150.13
Charge 0
Number of atoms 20
SMILES O1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1
PubChem CID 445916
CAS RN 609-06-3
Other names (2S,3S,4R,5S)-oxane-2,3,4,5-tetrol • (2S,3S,4R,5S)-tetrahydropyran-2,3,4,5-tetrol • L-XYLOSE (CYCLIC FORM) • LXC • ZINC01532561 • BETA-L-XYLOPYRANOSE


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