Package name: 2-(4-methylsulfanylphenyl)-N-thieno[3,2-e]pyrimidin-4-ylacetamide

Package ID: 2849
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).

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 23:10:42 | Modified at 2016-09-03 23:10:42 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_046.itp b6a573d60440a0476a235e51166499850b4e6508
Structure SAMPL5_046.pdb b6e7478fe44556b5a7b3ef2c4723a572d5fec434

Compound details
Ligand code UNL
Molecule identifier D329D6017C010C0F
Displayed name 2-(4-methylsulfanylphenyl)-N-thieno[3,2-e]pyrimidin-4-ylacetamide
Canonical IUPAC name 2-(4-methylsulfanylphenyl)-N-thieno[2,3-d]pyrimidin-4-yl-ethanamide
Formula C15H13N3OS2
Molecular weight 315.41
Charge 0
Number of atoms 34
SMILES C(=O)(NC1=C2C(=NC=N1)SC=C2)CC3=CC=C(SC)C=C3
PubChem CID 18586825
CAS RN 919846-25-6
Other names 2-(4-methylsulfanylphenyl)-N-thieno[3,2-e]pyrimidin-4-ylacetamide • 2-(4-methylsulfanylphenyl)-N-thieno[3,2-e]pyrimidin-4-yl-acetamide • 2-[4-(methylthio)phenyl]-N-(4-thieno[3,2-e]pyrimidinyl)acetamide • 2-[4-(methylthio)phenyl]-N-thieno[3,2-e]pyrimidin-4-yl-acetamide • 2-(4-methylsulfanylphenyl)-N-thieno[3,2-e]pyrimidin-4-yl-ethanamide

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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