Package name: 1H-Imidazole

Package ID: 303
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:34
Modified at 2016-09-03 23:04:34

Abstract

The topology was generated using MOL2FF, using the original OPLS-AA force field parameters for imidazole.

Chemical structure
General view

 Detailed view

References
Authors: Beckstein O, Fourrier A, Iorga BI
Title: Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field.
Journal: J Comput Aided Mol Des
Year: 2014 Mar
Volume: 28
Pages: 265-76
DOI: 10.1007/s10822-014-9727-1
Pubmed ID:   24557853
Comments:

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 23:04:34 | Modified at 2016-09-03 23:04:34 | [download zip]
Type Description Hash (SHA1)
Topology Im_1A.itp a205cb2fc8552d366564562c082dceccb45ea173
Structure Im_1A.pdb da4c4c03d87238c8db3e07881de210abd64aff40

Compound details
Ligand code UNL
Molecule identifier BE0AA78EBCCE9EE5
Displayed name 1H-Imidazole
Canonical IUPAC name 1H-imidazole
Formula C3H4N2
Molecular weight 68.08
Charge 0
Number of atoms 9
SMILES [NH]1C=NC=C1
PubChem CID 795
CAS RN 288-32-4
Other names 1H-Imidazole • 116421-26-2 • 288-32-4 • 146117-15-9 • I2399_SIAL • IMIDAZOLE-RING • imidazole • 1,3-Diaza-2,4-cyclopentadiene- • AIDS-008702 • AIDS008702 • I5513_SIGMA • 56749_FLUKA • 1,3-Diazole • C01589 • Glyoxaline • 56748_FLUKA • 1,3-Diaza-2,4-cyclopentadiene • Formamidine, N,Nprime-vinylene- • Glyoxalin • Imidazol • Iminazole • Imutex • Methanimidamide, N,Nprime-1,2-ethenediyl- • Miazole • NSC60522 • Pyrro[b]monazole • Usaf ek-4733 • WLN: T5M CNJ • NCIStruc2_000693 • 56750_FLUKA • 1H-Imidazole (9CI) • Imidazole (8CI) • 68268_FLUKA • Glyoxaline solution • Imidazole buffer Solution • Imidazole solution • IMD • ZINC00901039 • 5-23-04-00191 (Beilstein Handbook Reference) • AI3-24703 • BRN 0103853 • CCRIS 3345 • EINECS 206-019-2 • Glioksal [Polish] • NSC 51860 • NSC 60522 • Pyrro(b)monazole • ST5214389 • NCGC00090984-01 • NCIStruc1_001975 • InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5 • I0125_SIGMA • CHEBI:16069 • Him • I0250_SIGMA

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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