Package name: 11-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]undecanoic acid

Package ID: 445
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:03
Modified at 2016-09-03 23:05:03

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 23:05:03 | Modified at 2016-09-03 23:05:03 | [download zip]
Type Description Hash (SHA1)
Topology 11D-neutral.itp 4fd7fabd75b74331dd16a1378197587c9465054f
Structure 11D-neutral.pdb 6e143e3ae6de57d86b25fdebc7af1d3eecdc5666

Compound details
Ligand code 11D
Molecule identifier D993464242030ECE
Displayed name 11-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]undecanoic acid
Canonical IUPAC name 11-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]undecanoic acid
Formula C23H34N2O4S
Molecular weight 434.59
Charge 0
Number of atoms 64
SMILES C2(=C1C=CC=C(N(C)C)C1=CC=C2)[S](=O)(=O)NCCCCCCCCCCC(=O)O
PubChem CID 122016
CAS RN 73025-02-2
Other names 11-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]undecanoic acid • 11-[(5-dimethylamino-1-naphthyl)sulfonylamino]undecanoic acid • 73025-02-2 • 11-[5-(Dimethylamino)-1-naphthalenesulfonylamino]undecanoic acid • 39235_FLUKA • 11-((5-Dimethylaminonaphthalene-1-sulfonyl)amino)undecanoic acid • 11-(dansylamino)undecanoic acid • Dauda-11 • Undecanoic acid, 11-(((5-(dimethylamino)-1-naphthalenyl)sulfonyl)amino)-

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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