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

Package ID: 2764
Force-field: AMBER/GAFF | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:29
Modified at 2016-09-03 23:10:29

Abstract

The topology was generated using AmberTools15, following the protocol described at http://ambermd.org/tutorials/basic/tutorial4b/ with AM1-BCC charges, and subsequently converted into Gromacs format using ACPYPE.

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 23:10:29 | Modified at 2016-10-29 12:16:47 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_002_1.itp dbc08ac4836493b3424db78580599ec4688ff803
Topology SAMPL4_002_1.top 4521107b9d18e4b66857353327c10def9160d223
Structure SAMPL4_002_1.pdb b8cf060fc9711af9e7a9cf61396a82cbbe946f95

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)(CCC=C(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 Bogdan I. Iorga
Email (hidden)
Source Antechamber/ACPYPE

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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