Package name: (2S)-2-amino-6-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]hexanoic acid

Package ID: 1249
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:49
Modified at 2016-09-03 23:06:49

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 23:06:49 | Modified at 2016-09-03 23:06:49 | [download zip]
Type Description Hash (SHA1)
Topology DNS-neutral.itp 61737b6e186eeefd642a380215b979cf1a99185f
Structure DNS-neutral.pdb 66a0ab8ba3963c047db619c291937a269d4b0a03

Compound details
Ligand code DNS
Molecule identifier AB6810999E4ACD89
Displayed name (2S)-2-amino-6-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]hexanoic acid
Canonical IUPAC name (2S)-2-azanyl-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
Formula C18H25N3O4S
Molecular weight 379.47
Charge 0
Number of atoms 51
SMILES C2(=C1C=CC=C(N(C)C)C1=CC=C2)[S](=O)(=O)NCCCC[C@H](N)C(=O)O
PubChem CID 121945
CAS RN —
Other names (2S)-2-amino-6-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]hexanoic acid • (2S)-2-amino-6-[(5-dimethylamino-1-naphthyl)sulfonylamino]hexanoic acid • 1101-84-4 • D9006_SIGMA • Nepsilon-Dansyl-L-lysine • Dns-lysine • L-Lysine, N6-((5-(dimethylamino)-1-naphthalenyl)sulfonyl)- • N(epsilon)-Dansyl-L-lysine • dansyllysine • DNS

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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