Package name: N-(Phenylmethyl)-1,3,5-triazine-2,4-diamine

Package ID: 2841
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:41
Modified at 2016-09-03 23:10:41

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 23:10:41 | Modified at 2016-09-03 23:10:41 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_027.itp 750437889b93d65c962040f60867c888ddde1c5c
Structure SAMPL5_027.pdb 639e1143ad38ac79ccb96429ee8f928fa0f15860

Compound details
Ligand code UNL
Molecule identifier 48449F6DF7B21BB6
Displayed name N-(Phenylmethyl)-1,3,5-triazine-2,4-diamine
Canonical IUPAC name N2-(phenylmethyl)-1,3,5-triazine-2,4-diamine
Formula C10H11N5
Molecular weight 201.23
Charge 0
Number of atoms 26
SMILES C(NC1=NC(=NC=N1)N)C2=CC=CC=C2
PubChem CID 77707
CAS RN —
Other names N-(Phenylmethyl)-1,3,5-triazine-2,4-diamine • (4-amino-s-triazin-2-yl)-(benzyl)amine • 4086-63-9 • 1,3,5-Triazine-2,4-diamine, N-(phenylmethyl)- • STK293191 • 2-Benzylamino-6-aminotriazine

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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