Package name: 5-Dimethylaminonaphthalene-1-sulfonamide

Package ID: 1932
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:23
Modified at 2016-09-03 23:08:23

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 23:08:23 | Modified at 2016-09-03 23:08:23 | [download zip]
Type Description Hash (SHA1)
Topology MNS.itp 7c6c5fddb8027db17d92bba579b1089bda9c75e5
Structure MNS.pdb 9d4aa6a4740a2499c2bb464204f56a28845993f7

Compound details
Ligand code MNS
Molecule identifier F290CF8DBD816DCA
Displayed name 5-Dimethylaminonaphthalene-1-sulfonamide
Canonical IUPAC name
Formula C12H14N2O2S
Molecular weight 250.31
Charge 0
Number of atoms 31
SMILES C2(=C1C=CC=C(N(C)C)C1=CC=C2)[S](=O)(=O)N
PubChem CID —
CAS RN —
Other names 5-Dimethylaminonaphthalene-1-sulfonamide • 5-dimethylamino-1-naphthalenesulfonamide • 1431-39-6 • 39225_FLUKA • 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE • DANSYLAMIDE • MNS • 1-Dimethylaminonaphthalene-5-sulfonamide • 5-(Dimethylamino)naphthalene-1-sulphonamide • EINECS 215-854-1 • 218898_ALDRICH • DNSA • Dansyl amide • ZINC00056543 • ST5308455

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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