Package name: (2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol

Package ID: 1481
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:21
Modified at 2016-09-03 23:07:21

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 23:07:21 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GMH.itp 15e902536c3f668603a431a237f7c6a620281e70
Structure GMH.pdb 5092546e936e9fb9902faa43b1c6ac0525cac2d5

Compound details
Ligand code GMH
Molecule identifier 9BA1E97ED21FAEB3
Displayed name (2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
Canonical IUPAC name (2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol
Formula C7H14O7
Molecular weight 210.18
Charge 0
Number of atoms 28
SMILES O1[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]([C@H]1O)O
PubChem CID 125414
CAS RN 130272-67-2
Other names (2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol • (2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]tetrahydropyran-2,3,4,5-tetrol • 130272-67-2 • GMH • L-GLYCERO-D-MANNO-HEPTOPYRANOSE • CHEBI:42976 • Glc-man-hepp • Glycero-alpha-manno-Heptopyranose • L-glycero-alpha-D-manno-Heptopyranose

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

Actions
Documentation
Support

"I Like You. I Will Kill You Last" (Tyler in Fishtank)