Package name: 2-Methylpyridine

Package ID: 2901
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:51
Modified at 2016-09-03 23:10:51

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 23:10:51 | Modified at 2016-09-03 23:10:51 | [download zip]
Type Description Hash (SHA1)
Topology V48-2-methylpyridine.itp b4c2b1399610232e05ff36f049a1af89be32e432
Structure V48-2-methylpyridine.pdb 82634a7e20722e8ff7ca0da5f735e3d4e89a0c29

Compound details
Ligand code UNL
Molecule identifier 707E30D4ECF219A9
Displayed name 2-Methylpyridine
Canonical IUPAC name 2-methylpyridine
Formula C6H7N
Molecular weight 93.13
Charge 0
Number of atoms 14
SMILES C1=CC=CC(=N1)C
PubChem CID 7975
CAS RN 109-06-8
Other names 2-Methylpyridine • 109-06-8 • 52962-96-6 • 45505-34-8 • 82005-07-0 • 2-Mepy • CHEBI:32545 • o-methylpyridine • 2-Pyridylmethyl radica1 • ZINC00967365 • NCIOpen2_007919 • 80221_FLUKA • NCIOpen2_007826 • NCGC00160644-01 • AI3-2409 • AI3-24109 • CCRIS 1721 • EINECS 203-643-7 • HSDB 101 • NSC 3409 • RCRA waste no. U191 • RCRA waste number U191 • alpha-Methylpyridine • alpha-Picoline • o-Picoline [UN2313] [Flammable liquid] • .alpha.-Methylpyridine • .alpha.-Picoline • 2-Picoline • NSC3409 • PICOLINE, ALPHA • Picoline • Pyridine, 2-methyl- • WLN: T6NJ B1 • o-Picoline • AC-907/34117032 • C14447 • 2-METHYL-PYRIDINE • InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H • 109835_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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