Package name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid

Package ID: 2832
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_011.itp 241608e76ed1477ff708d3d56ed3a7d35e501e34
Structure SAMPL5_011.pdb f78cbbc7baa86b68cfa45f4a3fa2c9c26e28682e

Compound details
Ligand code UNL
Molecule identifier 2BC78B64EBE921E2
Displayed name 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
Canonical IUPAC name 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
Formula C13H13N3O2
Molecular weight 243.26
Charge 0
Number of atoms 31
SMILES N(C1=NC(=CC(=N1)C)C)C2=C(C=CC=C2)C(=O)O
PubChem CID 671328
CAS RN —
Other names 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid • 2-[(4,6-dimethyl-2-pyrimidinyl)amino]benzoic acid • Oprea1_347058 • Oprea1_262405 • A2238/0094204 • IDI1_003941 • UNM000011039501 • ChemDiv2_005226 • 2-(4,6-Dimethyl-pyrimidin-2-ylamino)-benzoic acid • BAS 01117816 • Peakdale1_000451

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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