Package name: 4-Nitrobenzenesulfonamide

Package ID: 643
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 4NZ.itp 2387322af71c7f0af6a1ed89b4abccbec93725d2
Structure 4NZ.pdb 48c37e281856ef4adb067d82f3f819d76c4ba6c0

Compound details
Ligand code 4NZ
Molecule identifier A17353D758519580
Displayed name 4-Nitrobenzenesulfonamide
Canonical IUPAC name 4-nitrobenzenesulfonamide
Formula C6H6N2O4S
Molecular weight 202.18
Charge 0
Number of atoms 19
SMILES [S](=O)(=O)(N)C1=CC=C(C=C1)[N](=O)=O
PubChem CID 22784
CAS RN —
Other names 4-Nitrobenzenesulfonamide • 6325-93-5 • Benzenesulfonamide, p-nitro- • NSC31148 • WLN: ZSWR DNW • p-Nitrobenzenesulfonamide • p-Nitrophenylsulfonamide • ST5319418 • 120502_ALDRICH • STK079155 • 4-11-00-00193 (Beilstein Handbook Reference) • 4-Nitrobenzenesulphonamide • BRN 2214218 • EINECS 228-691-6 • NSC 31148 • ZINC01031283 • AE-641/00009013 • 4-Nitrobenzolesulfamide • Benzenesulfonamide, 4-nitro-

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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