Package name: 2,4-diiodo-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol

Package ID: 2132
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:52
Modified at 2016-09-03 23:08:52

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 23:08:52 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology P84-neutral.itp 245ec2648e428e6be56a9a63cc66925754a34e77
Structure P84-neutral.pdb 65fc4e4fa6e6e875c10d2190e404e254b37927cb

Compound details
Ligand code P84
Molecule identifier 6FF5D68FF13F321E
Displayed name 2,4-diiodo-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol
Canonical IUPAC name 2,4-bis(iodanyl)-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol
Formula C14H20I2N2O
Molecular weight 486.13
Charge 0
Number of atoms 39
SMILES CN2CCC(N(C)CC1=CC(=CC(=C1O)I)I)CC2
PubChem CID 2845841
CAS RN —
Other names 2,4-diiodo-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol • 2,4-diiodo-6-[[methyl-(1-methyl-4-piperidyl)amino]methyl]phenol • 2,4-diiodo-6-[[methyl-(1-methyl-4-piperidinyl)amino]methyl]phenol

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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