Package name: (2R)-N-(2-adamantyl)-1-ethylpyrrolidine-2-carboxamide

Package ID: 721
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:40
Modified at 2016-09-03 23:05:40

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 23:05:40 | Modified at 2016-09-03 23:05:40 | [download zip]
Type Description Hash (SHA1)
Topology A0D-neutral.itp 3d2007fdec6f40e7dc9e832dcc620188660b9919
Structure A0D-neutral.pdb 83304c77eb1dad7316bb130e331b32ac2c1e2fa0

Compound details
Ligand code A0D
Molecule identifier 96E83714468EE732
Displayed name (2R)-N-(2-adamantyl)-1-ethylpyrrolidine-2-carboxamide
Canonical IUPAC name (2R)-N-(2-adamantyl)-1-ethyl-pyrrolidine-2-carboxamide
Formula C17H28N2O
Molecular weight 276.42
Charge 0
Number of atoms 48
SMILES C(=O)(NC1C3CC2CC(CC1C2)C3)[C@@H]4N(CC)CCC4
PubChem CID 11601544
CAS RN —
Other names (2R)-N-(2-adamantyl)-1-ethylpyrrolidine-2-carboxamide • (2R)-N-(2-adamantyl)-1-ethyl-pyrrolidine-2-carboxamide • (2R)-N-(2-adamantyl)-1-ethyl-2-pyrrolidinecarboxamide

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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