Package name: 2-[1-(azaniumylmethyl)cyclohexyl]acetate

Package ID: 1450
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:17
Modified at 2016-09-03 23:07:17

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 23:07:17 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology GBN-ion-1.itp c0733f51d96e730f37fbe9a73038834707e43898
Structure GBN-ion-1.pdb a85faf016cf2fe4de801906bee5046fbdd7497b4

Compound details
Ligand code GBN
Molecule identifier EA7F4C2EE544C406
Displayed name 2-[1-(azaniumylmethyl)cyclohexyl]acetate
Canonical IUPAC name 2-[1-(aminomethyl)cyclohexyl]ethanoic acid
Formula C9H17NO2
Molecular weight 171.24
Charge 0
Number of atoms 29
SMILES C([NH3+])C1(CC(=O)[O-])CCCCC1
PubChem CID 3446
CAS RN 60142-96-3
Other names 2-[1-(azaniumylmethyl)cyclohexyl]acetate • 2-[1-(ammoniomethyl)cyclohexyl]acetate • 2-[1-(azaniumylmethyl)cyclohexyl]ethanoate • ZINC00004949

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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