Package name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide

Package ID: 2850
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:42
Modified at 2016-09-03 23:10:42

Abstract

The topology was generated using MOL2FF. Parametrization of thiophene 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).

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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 23:10:42 | Modified at 2016-09-03 23:10:42 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_047.itp 8edb4fc5de8de3b563ae626eda5ebb8c1b96b822
Structure SAMPL5_047.pdb e1b6fdf6c59ef1c65e128195bd776f972d71bc81

Compound details
Ligand code UNL
Molecule identifier 0F0168EB241AEB61
Displayed name N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide
Canonical IUPAC name N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide
Formula C13H11N3O2S
Molecular weight 273.31
Charge 0
Number of atoms 30
SMILES C2(=C(C1=C(CCCC1)S2)C#N)NC(C3=CC=NO3)=O
PubChem CID 18587249
CAS RN 941993-72-2
Other names N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-oxazole-5-carboxamide • N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)isoxazole-5-carboxamide • N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-5-isoxazolecarboxamide

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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