Package name: (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

Package ID: 1642
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:43
Modified at 2016-09-03 23:07:43

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 23:07:43 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology ION.itp d41ae3d059c7d4241ac9a3505b9ba72941fe0033
Structure ION.pdb 7def1b212d6d97356ea53be88e8a2c38cda88ff2

Compound details
Ligand code ION
Molecule identifier CD7F4A6555BF763F
Displayed name (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
Canonical IUPAC name (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
Formula C15H24
Molecular weight 204.35
Charge 0
Number of atoms 39
SMILES C12=CC[C@H](C(=C)C)C[C@]1(C)[C@@H](C)CCC2
PubChem CID 656496
CAS RN 123408-96-8
Other names (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene • (4S,4aR,6S)-6-isopropenyl-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene • 123408-96-8 • (1S,7S,8aR)-aristolochene • (4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene • 7betaH-eremophila-9,11-diene • CHEBI:43445 • (+)-Aristolochene • Aristolochene • C02004

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

Actions
Documentation
Support

"In the Meantime, Take Care of Yourself aaand Eachother" (J. Springer)