Package name: 2,6-Dimethylpyridine

Package ID: 2914
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:53
Modified at 2016-09-03 23:10:53

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

Created at 2016-09-03 23:10:53 | Modified at 2016-09-03 23:10:53 | [download zip]
Type Description Hash (SHA1)
Topology V71-2,6-dimethylpyridine.itp ab9e3ab7484024d1316ca21c8adae84020869c35
Structure V71-2,6-dimethylpyridine.pdb d3ce27f5b2de21b28966c611e77869c20419f3a5

Compound details
Ligand code UNL
Molecule identifier 43404AEC9252A162
Displayed name 2,6-Dimethylpyridine
Canonical IUPAC name 2,6-dimethylpyridine
Formula C7H9N
Molecular weight 107.15
Charge 0
Number of atoms 17
SMILES C1=CC=C(N=C1C)C
PubChem CID 7937
CAS RN 108-48-5
Other names 2,6-Dimethylpyridine • 108-48-5 • InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H • 04991_FLUKA • .alpha.,.alpha.prime-Dimethylpyridine • .alpha.,.alpha.prime-Lutidine • 2,6-Lutidine • NSC2155 • Pyridine, 2,6-dimethyl- • 2,6-Dimethypyridine • AI3-24282 • EINECS 203-587-3 • FEMA No. 3540 • HSDB 79 • NSC 2155 • alpha,alphaprime-Dimethylpyridine • alpha,alphaprime-Lutidine • L3900_SIAL • AC-907/25014177 • CHEBI:32548 • lutidine • W354007_ALDRICH • ZINC00967330 • 336106_ALDRICH

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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