Package name: 3-[3-azaniumylpropyl-(9,10-dioxoanthracen-2-yl)sulfonylamino]propylazanium

Package ID: 827
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:54
Modified at 2016-09-03 23:05:54

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 23:05:54 | Modified at 2016-09-03 23:05:54 | [download zip]
Type Description Hash (SHA1)
Topology AQS.itp f34e40ff9f99f833225fdbf2dce0c979322b007b
Structure AQS.pdb fd49ef6d68c628704bf3df28db0d9c4cbcc92a79

Compound details
Ligand code AQS
Molecule identifier EC3F803243AD10A4
Displayed name 3-[3-azaniumylpropyl-(9,10-dioxoanthracen-2-yl)sulfonylamino]propylazanium
Canonical IUPAC name 3-[3-azaniumylpropyl-[9,10-bis(oxidanylidene)anthracen-2-yl]sulfonyl-amino]propylazanium
Formula C20H25N3O4S
Molecular weight 403.50
Charge 2
Number of atoms 53
SMILES [S](=O)(=O)(N(CCC[NH3+])CCC[NH3+])C1=CC3=C(C=C1)C(=O)C2=C(C=CC=C2)C3=O
PubChem CID 4472717
CAS RN —
Other names 3-[3-azaniumylpropyl-(9,10-dioxoanthracen-2-yl)sulfonylamino]propylazanium • 3-[3-azaniumylpropyl-[(9,10-dioxo-2-anthryl)sulfonyl]amino]propylammonium • 3-[3-ammoniopropyl-[(9,10-dioxo-2-anthryl)sulfonyl]amino]propylammonium • 3-[3-ammoniopropyl-[(9,10-diketo-2-anthryl)sulfonyl]amino]propylammonium • 3-[3-azaniumylpropyl-(9,10-dioxoanthracen-2-yl)sulfonyl-amino]propylazanium • AQS • N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE

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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