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

Package ID: 2720
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:21
Modified at 2016-09-03 23:10:21

Abstract

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 N/A

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:21 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_047_1.itp ac67307b37b193ac4cc7be0bb92abd844fcd6bfb
Topology SAMPL4_047_1.prm bf1aa9c6aecb3d50f1b3dbb4975b96d0d7b56045
Structure SAMPL4_047_1.pdb b4823e27a0e3438eb9ca2026398cb7e1153967ac

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 Jan Domanski
Email (hidden)
Source CGENFF Paramchem.org (https://cgenff.paramchem.org/)

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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