Package name: (1R)-N,N,4-trimethylcyclohex-3-en-1-amine

Package ID: 692
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:35
Modified at 2016-09-03 23:05:35

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 23:05:36 | Modified at 2016-09-03 23:05:36 | [download zip]
Type Description Hash (SHA1)
Topology 7A8-neutral.itp 1c7dee755ddeae3bbedb977d6fc099dbc9b8144e
Structure 7A8-neutral.pdb 0ab146efc6e4b4e06c55e3d2c793729b49ff722a

Compound details
Ligand code 7A8
Molecule identifier 0DBCAD10645C217A
Displayed name (1R)-N,N,4-trimethylcyclohex-3-en-1-amine
Canonical IUPAC name (1R)-N,N,4-trimethylcyclohex-3-en-1-amine
Formula C9H17N
Molecular weight 139.24
Charge 0
Number of atoms 27
SMILES CN(C)[C@H]1CC=C(CC1)C
PubChem CID 447259
CAS RN —
Other names (1R)-N,N,4-trimethylcyclohex-3-en-1-amine • (1R)-N,N,4-trimethyl-1-cyclohex-3-enamine • dimethyl-[(1R)-4-methyl-1-cyclohex-3-enyl]amine • (1R)-DIMETHYL-(4-METHYL-CYCLOHEX-3-ENYL)-AMINE • (4R)-7AZA-7,8-DIHYDROLIMONENE • 7A8

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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