Package name: [(3R)-3,7-dimethylocta-1,6-dien-3-yl] acetate

Package ID: 2681
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:15
Modified at 2016-09-03 23:10:15

Abstract

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 N/A

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:15 | Modified at 2016-09-03 23:10:15 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_002_1.itp f261f5ea32f50f2e836cd3ab901ccf2f732820a3
Topology SAMPL4_002_1.prm 0d38dece2aa2b81c96ddcd50dc6c49e4cd7039ca
Structure SAMPL4_002_1.pdb 8b0eeb67aacd7d382d8e3455ebecbed8d3c6b7aa

Compound details
Ligand code UNL
Molecule identifier 6DCEEC30AFE23BFA
Displayed name [(3R)-3,7-dimethylocta-1,6-dien-3-yl] acetate
Canonical IUPAC name [(3R)-3,7-dimethylocta-1,6-dien-3-yl] ethanoate
Formula C12H20O2
Molecular weight 196.29
Charge 0
Number of atoms 34
SMILES O(C(=O)C)[C@](C=C)(C)CCC=C(C)C
PubChem CID 442474
CAS RN 115-95-7
Other names [(3R)-3,7-dimethylocta-1,6-dien-3-yl] acetate • [(1R)-1,5-dimethyl-1-vinyl-hex-4-enyl] acetate • acetic acid [(1R)-1,5-dimethyl-1-vinylhex-4-enyl] ester • acetic acid [(1R)-1,5-dimethyl-1-vinyl-hex-4-enyl] ester • [(3R)-3,7-dimethylocta-1,6-dien-3-yl] ethanoate • LMPR01020058 • C09863 • ZINC01531613

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Jan Domanski
Email (hidden)
Source CGENFF Paramchem.org (https://cgenff.paramchem.org/)

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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