Package name: Oxanthrene

Package ID: 2811
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_049_1.itp 9aa67b8cf2faea95d20c4b51ce722ae2a129fcd4
Topology SAMPL4_049_1.top 2340627eea86a89cbc8a9f40f0314ff50071e9e7
Structure SAMPL4_049_1.pdb 72e0f07543857703076c42b9ad95024b2fa3d140

Compound details
Ligand code UNL
Molecule identifier 9A93986D9A853D9F
Displayed name Oxanthrene
Canonical IUPAC name dibenzo-p-dioxin
Formula C12H8O2
Molecular weight 184.19
Charge 0
Number of atoms 22
SMILES C13=C(OC2=C(O1)C=CC=C2)C=CC=C3
PubChem CID 9216
CAS RN 262-12-4
Other names Oxanthrene • 262-12-4 • CHEBI:28891 • dibenzo[1,4]dioxine • dibenzo[b,e][1,4]dioxine • ZINC00262400 • STK047865 • Dibenzo[1,4]dioxin • c0426 • InChI=1/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8 • dibenzo[b,e][1,4]dioxin • AI3 08911 • CCRIS 211 • Dibenzo(1,4)dioxin • Dibenzo(b,e)(1,4)dioxin • Dibenzo-para-dioxin • Dibenzodioxin • Diphenylene dioxide • EINECS 205-974-2 • HSDB 4112 • NCI-C03656 • Phenodioxin • C07732 • Dibenzo-p-dioxin

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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