Package name: 4-Methylpyridine

Package ID: 2902
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 V50-4-methylpyridine.itp 4af73d2be7b5e4bd1c03bf991f96f7bf4f02e76d
Structure V50-4-methylpyridine.pdb 4caa7f8ac9af8c14e9ada15e5acac58fae497e8d

Compound details
Ligand code UNL
Molecule identifier DD882F3EAC6F237E
Displayed name 4-Methylpyridine
Canonical IUPAC name 4-methylpyridine
Formula C6H7N
Molecular weight 93.13
Charge 0
Number of atoms 14
SMILES C1=CC(=CC=N1)C
PubChem CID 7963
CAS RN 108-89-4
Other names 4-Methylpyridine • 51010-00-5 • 82005-09-2 • 92075-35-9 • 108-89-4 • AC-907/34117033 • 4-Picoline (8CI) • AI3-24111 • CCRIS 1723 • EINECS 203-626-4 • HSDB 5386 • NSC 18252 • UN2313 • gamma-Methylpyridine • gamma-Picoline • p-Picoline [UN2313] [Flammable liquid] • 4-Pyridylmethyl • 4-Pyridylmethyl chloride • 4-Pyridylmethyl radical • Methyl, 4-pyridinyl- • 131490_ALDRICH • ZINC00967366 • RTE3_000025 • 4-Mepy • 239615_ALDRICH • CHEBI:32547 • AIDS020358 • NCIOpen2_007706 • AIDS-020358 • PK04_181300 • .gamma.-Methylpyridine • .gamma.-Picoline • 4-Picoline • Ba 35846 • NSC18252 • Pyridine, 4-methyl- • WLN: T6NJ D1 • p-Methylpyridine • p-Picoline • 4-METHYL-PYRIDINE (GAMMA-PICOLINE) • InChI=1/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H

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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