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

Package ID: 2316
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:18
Modified at 2016-09-03 23:09:18

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 23:09:18 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology RER-neutral.itp 916254720227da2aa6fffadd5b3be331cba6a974
Structure RER-neutral.pdb 4c5a2df6a5dc8eb70f25b601fd23302c4b640e6d

Compound details
Ligand code RER
Molecule identifier 107E51E851435147
Displayed name (2R,4S,5S,6S)-4-amino-4,6-dimethyloxane-2,5-diol
Canonical IUPAC name (2R,4S,5S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5-diol
Formula C7H15NO3
Molecular weight 161.20
Charge 0
Number of atoms 26
SMILES [C@]1(N)(C)C[C@@H](O[C@H]([C@H]1O)C)O
PubChem CID 23250393
CAS RN —
Other names (2R,4S,5S,6S)-4-amino-4,6-dimethyloxane-2,5-diol • (2R,4S,5S,6S)-4-amino-4,6-dimethyl-tetrahydropyran-2,5-diol • (2R,4S,5S,6S)-4-amino-4,6-dimethyltetrahydropyran-2,5-diol • (2R,4S,5S,6S)-4-amino-4,6-dimethyl-oxane-2,5-diol

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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