Package name: 4-(dihydroxyamino)benzene-1,2-diol

Package ID: 640
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:28
Modified at 2016-09-03 23:05:28

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 23:05:28 | Modified at 2016-09-03 23:05:28 | [download zip]
Type Description Hash (SHA1)
Topology 4NC-neutral.itp 95b6d70a4b70280e2d6ab5ee721d34963dcd6c99
Structure 4NC-neutral.pdb 4b8e098a6077eb2df33328ae19d9de6059007a69

Compound details
Ligand code 4NC
Molecule identifier 81D51F4322029D45
Displayed name 4-(dihydroxyamino)benzene-1,2-diol
Canonical IUPAC name 4-nitrobenzene-1,2-diol
Formula C6H5NO4
Molecular weight 155.11
Charge 0
Number of atoms 16
SMILES OC1=C(O)C=C(C=C1)[N](=O)=O
PubChem CID 3505109
CAS RN 42496963200
Other names 4-(dihydroxyamino)benzene-1,2-diol • 4-nitrobenzene-1,2-diol • 4-NITROPYROCATECHOL • 4-(dihydroxyamino)pyrocatechol • 3316-09-4 • 4NC • 1,2-Dihydroxy-4-nitrobenzene • 4-Nitrocatechol • C02235 • N7126_SIGMA • XX2 • 73240_FLUKA • c0263 • N15553_ALDRICH • CHEBI:16318 • NSC80651 • EINECS 222-009-0 • NSC 80651

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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