Package name: 2-Methylbut-2-ene

Package ID: 499
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:10
Modified at 2016-09-03 23:05:10

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 23:05:10 | Modified at 2016-09-03 23:05:10 | [download zip]
Type Description Hash (SHA1)
Topology 2MB.itp e95f89f7d30c77f9392511f56f39d8deb87286ec
Structure 2MB.pdb 33ee5524841eb77e06c69bd46703306e58959178

Compound details
Ligand code 2MB
Molecule identifier 87DB04812B7B3DB6
Displayed name 2-Methylbut-2-ene
Canonical IUPAC name 2-methylbut-2-ene
Formula C5H10
Molecular weight 70.13
Charge 0
Number of atoms 15
SMILES C(=CC)(C)C
PubChem CID 10553
CAS RN 513-35-9
Other names 2-Methylbut-2-ene • Amylene • 513-35-9 • 379263_ALDRICH • M32704_ALDRICH • InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H • b-isoamylene • A07603500 • 86262_FLUKA • .beta.-Isoamylene • 1,1,2-Trimethylethylene • 2-Butene, 2-methyl- • 2-Methyl-2-butene • 3-Methyl-2-butene • Ethylene, trimethyl- • Methyl butene • NSC74118 • Trimethylethylene • WLN: 2UY1&1 • n-Amylene • 2-Methyl-2-butene [UN2460] [Flammable liquid] • AI3-37711 • Amylene (VAN) • EINECS 208-156-3 • HSDB 2072 • NSC 74118 • UN2460 • beta-Isoamylene • 66050_FLUKA • 2-Methyl-2-butene solution • 304042_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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