Package name: (2R,4S,5R,6R)-4,6-dimethyloxane-2,4,5-triol

Package ID: 1158
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:37
Modified at 2016-09-03 23:06:37

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 23:06:37 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DDB.itp f4bfbb1e38c4d4afda6b5a9577b5b19782f8d76f
Structure DDB.pdb 612cb7db35fa0d629df517680b525af26be79b9b

Compound details
Ligand code DDB
Molecule identifier BB19D5FE0550C2D1
Displayed name (2R,4S,5R,6R)-4,6-dimethyloxane-2,4,5-triol
Canonical IUPAC name (2R,4S,5R,6R)-4,6-dimethyloxane-2,4,5-triol
Formula C7H14O4
Molecular weight 162.19
Charge 0
Number of atoms 25
SMILES O1[C@@H]([C@@H](O)[C@](O)(C)C[C@@H]1O)C
PubChem CID 444064
CAS RN —
Other names (2R,4S,5R,6R)-4,6-dimethyloxane-2,4,5-triol • (2R,4S,5R,6R)-4,6-dimethyltetrahydropyran-2,4,5-triol • 3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRANOSE • 3-O-METHYL-2,6-DIDEOXY-BETA-D-ALTROPYRANOSE • 2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOSIDE

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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