Package name: [1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methanol

Package ID: 2829
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:39
Modified at 2016-09-03 23:10:39

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 23:10:39 | Modified at 2016-09-03 23:10:39 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_006.itp 6167791b854755fdc81db678ab25784920a48f07
Structure SAMPL5_006.pdb 283117b5bb93e6794522ff8ee18be21e3c7e69e9

Compound details
Ligand code UNL
Molecule identifier C242645FAD0EB247
Displayed name [1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methanol
Canonical IUPAC name [1-(2-bromanylprop-2-enyl)benzimidazol-2-yl]methanol
Formula C11H11BrN2O
Molecular weight 267.12
Charge 0
Number of atoms 26
SMILES [N]1(C(=NC2=CC=CC=C12)CO)CC(=C)Br
PubChem CID 2879847
CAS RN —
Other names [1-(2-bromoprop-2-enyl)benzimidazol-2-yl]methanol • [1-(2-bromoprop-2-enyl)-2-benzimidazolyl]methanol • 5988-52-3 • ST5056509 • ZINC04807417

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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