Package name: 2-(4-methylphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide

Package ID: 2833
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.

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_013.itp ed8f9cea3655aad30a11254574507afb72915566
Structure SAMPL5_013.pdb 27799803d22c5903c159ec4ca3657753c55acbd8

Compound details
Ligand code UNL
Molecule identifier 93E737A7916046EB
Displayed name 2-(4-methylphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
Canonical IUPAC name 2-(4-methylphenyl)-8-oxidanylidene-9-phenyl-7H-purine-6-carboxamide
Formula C19H15N5O2
Molecular weight 345.36
Charge 0
Number of atoms 41
SMILES C2(=O)NC1=C(N=C(N=C1N2C3=CC=CC=C3)C4=CC=C(C)C=C4)C(N)=O
PubChem CID 23603278
CAS RN —
Other names 2-(4-methylphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide • 8-keto-2-(4-methylphenyl)-9-phenyl-7H-purine-6-carboxamide

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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