Package name: 2-aminoanthracene-9,10-dione

Package ID: 2807
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:35
Modified at 2016-09-03 23:10:35

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 23:10:35 | Modified at 2016-09-03 23:10:35 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_045_1.itp 994cf4897e54c25cf5d1cf1390716c97ccf83681
Topology SAMPL4_045_1.top c1a9208b6dbf4562cce969637216f1f5534d2a6f
Structure SAMPL4_045_1.pdb faf2369dd88f281186de5e7706b6b27b31da3c70

Compound details
Ligand code UNL
Molecule identifier DB0E43A7D1960354
Displayed name 2-aminoanthracene-9,10-dione
Canonical IUPAC name 2-azanylanthracene-9,10-dione
Formula C14H9NO2
Molecular weight 223.23
Charge 0
Number of atoms 26
SMILES C3(=CC=C2C(C1=CC=CC=C1C(C2=C3)=O)=O)N
PubChem CID 8341
CAS RN 117-79-3
Other names 2-aminoanthracene-9,10-dione • 2-Amino-9,10-anthraquinone • 117-79-3 • HSDB 4088 • NSC 5 • beta-Anthraquinonylamine • SBB000619 • .beta.-Aminoanthraquinone • 2-AAQ • 2-Amino-9,10-anthracenedione • 2-Aminoanthraquinone • 9,10-Anthracenedione, 2-amino- • AAQ • Anthraquinone, 2-amino- • NCI-C01876 • NSC5 • WLN: L C666 BV IVJ EZ • AIDS-019965 • AIDS019965 • 165549_ALDRICH • C14444 • NCGC00091610-02 • CBMicro_011266 • ZINC03874029 • NCGC00091610-01 • BIM-0011444.P001 • InChI=1/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H • AI3-09063 • Aminoanthraquinone • CCRIS 23 • EINECS 204-208-4

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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