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


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

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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 23:06:37 | 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
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


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