Package name: 1H-Imidazole

Package ID: 2818
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:37
Modified at 2016-09-03 23:10:37

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

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 23:10:37 | Modified at 2016-09-03 23:10:37 | [download zip]
Type Description Hash (SHA1)
Topology Im_1A.itp 90cb5df24cb74150f12f656c2c23c049b8af03fc
Topology Im_1A.top 5335bda43d44161370b1ca8065a6fc461f5eda0a
Structure Im_1A.pdb ffd1c9addfb2ac93c0e21d5a6ee85f4c52ce5d92

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 Antechamber/ACPYPE

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

Actions
Documentation
Support

"Shoot them in the back now" (The Ramones)