Package name: 1,8-dihydroxy-4-nitroxanthen-9-one

Package ID: 1934
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:24
Modified at 2016-09-03 23:08:24

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 23:08:24 | Modified at 2016-09-03 23:08:24 | [download zip]
Type Description Hash (SHA1)
Topology MNX-neutral.itp e91e29b5789c0e77c3cac4305d6ad137a55c2295
Structure MNX-neutral.pdb fbb8b479806bb472f6bf7ac760e2a957179a1821

Compound details
Ligand code MNX
Molecule identifier B8207994F9AA84B1
Displayed name 1,8-dihydroxy-4-nitroxanthen-9-one
Canonical IUPAC name 4-nitro-1,8-bis(oxidanyl)xanthen-9-one
Formula C13H7NO6
Molecular weight 273.20
Charge 0
Number of atoms 27
SMILES OC1=C3C(=CC=C1)OC2=C(C=CC(=C2C3=O)O)[N](=O)=O
PubChem CID 5326637
CAS RN —
Other names 1,8-dihydroxy-4-nitroxanthen-9-one • 1,8-dihydroxy-4-nitro-xanthen-9-one • 1,8-dihydroxy-4-nitro-9-xanthenone • 1,8-dihydroxy-4-nitro-xanthone • 1,8-DI-HYDROXY-4-NITRO-XANTHEN-9-ONE • MNX

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

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