Package name: 1-(2-hydroxyethylamino)anthracene-9,10-dione

Package ID: 2809
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:36
Modified at 2016-09-03 23:10:36

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

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 23:10:36 | Modified at 2016-09-03 23:10:36 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_047_1.itp 8d6581343fe1a2e00d99c12bfb9d039d80f50433
Topology SAMPL4_047_1.top e651a75e60ab1c0f0e10e2d605a27c18d2d8682b
Structure SAMPL4_047_1.pdb 98cb30c0d7de7534fa17d3fcfd275ff3be32fa64

Compound details
Ligand code UNL
Molecule identifier 573FA021AC901E4B
Displayed name 1-(2-hydroxyethylamino)anthracene-9,10-dione
Canonical IUPAC name 1-(2-hydroxyethylamino)anthracene-9,10-dione
Formula C16H13NO3
Molecular weight 267.28
Charge 0
Number of atoms 33
SMILES N(C1=C3C(=CC=C1)C(C2=CC=CC=C2C3=O)=O)CCO
PubChem CID 20528
CAS RN —
Other names 1-(2-hydroxyethylamino)anthracene-9,10-dione • 1-(2-Hydroxyethylamino)-9,10-anthraquinone • 4465-58-1 • 61902-14-5 • BAS 00546781 • 1-(2-Hydroxethylamino)anthraquinone • AIDS-019977 • AIDS019977 • STOCK3S-45568 • 1-((2-Hydroxyethyl)amino)anthraquinone • 1-(N-(2-Hydroxyethyl)amino)anthraquinone • 9,10-Anthracenedione, 1-((2-hydroxyethyl)amino)- • C.I. DISPERSE RED 3 • EINECS 224-731-1 • ZINC04409858 • AG-690/11426124 • 9,10-Anthracenedione, 1-[(2-hydroxyethyl)amino]- • 1-(2-Hydroxy-ethylamino)-anthraquinone

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE

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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