Package name: 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid

Package ID: 2069
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:43
Modified at 2016-09-03 23:08:43

Abstract

The topology was generated using MOL2FF.

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 23:08:43 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology OAL-neutral.itp 0bc770cedfe479c26ab1ac31a64e406577fd7434
Structure OAL-neutral.pdb 542cfc8bf3de9389220132f0f5f8c979b359c915

Compound details
Ligand code OAL
Molecule identifier BBEE0B3629E9536C
Displayed name 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid
Canonical IUPAC name 2-[1,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]ethanoic acid
Formula C16H10O6
Molecular weight 298.25
Charge 0
Number of atoms 32
SMILES OC(=O)CC1=CC=C3C(=C1O)C(C2=C(O)C=CC=C2C3=O)=O
PubChem CID 3266379
CAS RN —
Other names 2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid • 2-(1,8-dihydroxy-9,10-dioxo-2-anthryl)acetic acid • 2-(1,8-dihydroxy-9,10-diketo-2-anthryl)acetic acid • 2-(1,8-dihydroxy-9,10-dioxo-anthracen-2-yl)ethanoic acid • (1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid • CHEBI:44492 • (1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDRO-ANTHRACEN-2-YL)-ACETIC ACID • OAL • OXIDIZED ACETYL DITHRANOL

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

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

Actions
Documentation
Support

"Ramones For Ever" (P.J. Van Maaren)