Package name: 1-aminoanthracene-9,10-dione

Package ID: 2808
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_046_1.itp 0d09613916ebf0bd6700554366ca257fd62d6f4f
Topology SAMPL4_046_1.top db48ce9b1ee3e3c4f0cf66970bdde25a0d28206c
Structure SAMPL4_046_1.pdb 3833510353eac9e9383baacc71c76d89347a9e2e

Compound details
Ligand code UNL
Molecule identifier D1FCE91A1B8C20B3
Displayed name 1-aminoanthracene-9,10-dione
Canonical IUPAC name 1-azanylanthracene-9,10-dione
Formula C14H9NO2
Molecular weight 223.23
Charge 0
Number of atoms 26
SMILES C1(=C3C(=CC=C1)C(C2=CC=CC=C2C3=O)=O)N
PubChem CID 6710
CAS RN 82-45-1
Other names 1-aminoanthracene-9,10-dione • 1-Amino-9,10-anthraquinone • 82-45-1 • 25620-59-1 • 9,10-Anthracenedione, amino- • AMINO-9,10-ANTHRACENEDIONE • 06770_FLUKA • ST5307809 • InChI=1/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H • 1-Aminoanthraquinone;alpha.-Aminoanthraquinone • AIDS-001367 • AIDS001367 • ZINC03850741 • A39009_SIAL • .alpha.-Aminoanthraquinone • .alpha.-Anthraquinonylamine • 1-Aminoanthrachinon • 1-Aminoanthraquinone • 9,10-Anthracenedione, 1-amino- • Anthraquinone, 1-amino- • C.I. 37275 • Diazo Fast Red AL • NSC458 • WLN: L C666 BV IVJ DZ • 1-Amino-9,10-anthracenedione • 1-Aminoanthrachinon [Czech] • AI3-08918 • BRN 0396360 • EINECS 201-423-5 • NSC 30415 • NSC 458 • alpha-Aminoanthraquinone • alpha-Anthraquinonylamine • l-Aminoanthraquinone • NSC30415

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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