Package name: 2,8-dimethylpyrido[2prime,3prime:3,4]pyrazolo[1,5-a]pyrimidin-4-ol

Package ID: 2853
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.

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 23:10:43 | Modified at 2016-09-03 23:10:43 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_050.itp 0fb4a43c7e326c820bc5a2a2a4f5589c3047357b
Structure SAMPL5_050.pdb 178f379e92b3bb36c4452345a81cdb75bfa2db42

Compound details

Ligand code UNL
Molecule identifier 14975CC4692933C8
Displayed name 2,8-dimethylpyrido[2prime,3prime:3,4]pyrazolo[1,5-a]pyrimidin-4-ol
Canonical IUPAC name
Formula C11H10N4O
Molecular weight 214.23
Charge 0
Number of atoms 26
SMILES C2=C(O)[N]1N=C3C(=C1N=C2C)C=CC(=N3)C
PubChem CID
CAS RN
Other names

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)