Package name: 6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole

Package ID: 2838
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:40
Modified at 2016-09-03 23:10:40

Abstract

The topology was generated using MOL2FF. Parametrization of 1,3,4-thiadiazole using CM5 charges.

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 23:10:40 | Modified at 2016-09-03 23:10:40 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_021.itp f6357805919a344a0332f002cb7a571f69299ac0
Structure SAMPL5_021.pdb 02fa14cdb04c2163a121127bf61c76d9cee84e94

Compound details
Ligand code UNL
Molecule identifier FDC68E7D633DD0AF
Displayed name 6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole
Canonical IUPAC name 6-(3-methoxyphenyl)-2-methyl-imidazo[2,1-b][1,3,4]thiadiazole
Formula C12H11N3OS
Molecular weight 245.30
Charge 0
Number of atoms 28
SMILES C1(=CC(=CC=C1)C3=C[N]2N=C(C)SC2=N3)OC
PubChem CID 9122827
CAS RN —
Other names 6-(3-methoxyphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole • 6-(3-methoxyphenyl)-2-methyl-imidazo[2,1-b][1,3,4]thiadiazole • ZINC07994981

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

Actions
Documentation
Support

"Uh-oh .... Right Again" (Laurie Anderson)