Package name: (2Z)-3,7-dimethylocta-2,6-dien-1-ol

Package ID: 2682
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


Chemical structure

General view

Detailed view


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).

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Version 1 created at 2016-09-03

Score N/A

Computed validation values

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_003_1.itp 54939b15bd5128ff12de7b72304e489edcf7af8f
Topology SAMPL4_003_1.prm 040336cce621c96806c8b03ee62b059187683bc3
Structure SAMPL4_003_1.pdb 10b9e3a2f594400f9bfd787b823e254f940616cb

Compound details

Ligand code UNL
Molecule identifier 158162415B39096E
Displayed name (2Z)-3,7-dimethylocta-2,6-dien-1-ol
Canonical IUPAC name (2Z)-3,7-dimethylocta-2,6-dien-1-ol
Formula C10H18O
Molecular weight 154.25
Charge 0
Number of atoms 29
PubChem CID 643820
CAS RN 106-25-2
Other names (2Z)-3,7-dimethylocta-2,6-dien-1-ol • 106-25-2 • Nerol • AIDS-032465 • AIDS032465 • (2Z)-3,7-dimethyl-2,6-octadien-1-ol • ZINC04521708 • 268909_ALDRICH • 72170_FLUKA • CHEBI:29452 • W277002_ALDRICH • LMPR01020060 • (Z)-3,7-dimethyl-2,6-octadien-1-ol • NCGC00164117-01 • cis-3,7-Dimethyl-2,6-octadien-1-ol • C09871


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Jan Domanski
Email (hidden)
Source CGENFF (