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

Package ID: 2683
Force-field: CHARMM/CGENFF | Code: Gromacs
Created by Developer (jdomanski)
Created at 2016-09-03 23:10:16
Modified at 2016-09-03 23:10:16

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 23:10:16 | Modified at 2016-09-03 23:10:16 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL4_004_1.itp 54939b15bd5128ff12de7b72304e489edcf7af8f
Topology SAMPL4_004_1.prm 040336cce621c96806c8b03ee62b059187683bc3
Structure SAMPL4_004_1.pdb 49b431a185bd4df9293b3280e578b5f392989260

Compound details
Ligand code 64Z
Molecule identifier C19F81A72CBAE674
Displayed name (2E)-3,7-dimethylocta-2,6-dien-1-ol
Canonical IUPAC name (2E)-3,7-dimethylocta-2,6-dien-1-ol
Formula C10H18O
Molecular weight 154.25
Charge 0
Number of atoms 29
SMILES C(O)\C=C(/C)CCC=C(C)C
PubChem CID 637566
CAS RN 106-24-1
Other names (2E)-3,7-dimethylocta-2,6-dien-1-ol • 3,7-dimethylocta-2,6-dien-1-ol • 624-15-7 • 106-24-1 • 8007-13-4 • 68311-14-8 • SBB007719 • AIDS-032464 • AIDS032464 • 163333_ALDRICH • NCI60_042058 • SPECTRUM1501132 • 48799_FLUKA • 1-Octanol, 3,7-dimethyl-, tetradehydro deriv. • 3,7-Dimethyloctan-1-ol, tetradehydro derivative • EINECS 269-750-6 • InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7 • (2E)-3,7-dimethyl-2,6-octadien-1-ol • CHEBI:17447 • t-geraniol • DivK1c_000193 • KBioSS_000881 • 3,7-Dimethyl-2,6-octadien-1-ol • 3,7-Dimethyl-2,6-octadienol • Citrol • EINECS 210-831-2 • NCI9279 • W250708_ALDRICH • W250716_ALDRICH • C01500 • Geraniol • NCGC00013095 • NSC-9279 • 2,6-Dimethyl-2,6-octadien-8-ol • 2-trans-3,7-dimethyl-2,6-octadiene-1-ol • Octadien-1-ol, 3,7-dimethyl-, (E)- • c1043 • trans-2,6-Dimethyl-2,6-octadien-8-ol • Spectrum5_001513 • 2E-geraniol • LMPR01020001 • CHEBI:24221 • Spectrum_000401 • Spectrum2_000784 • KBio1_000193 • BSPBio_002919 • 48798_FLUKA • NCGC00094905-04 • KBioGR_000822 • Guaniol • 2,6-Dimethyl-trans-2,6-octadien-8-ol • 2,6-Octadien-1-ol, 3,7-dimethyl-, (E)- • 2,6-Octadien-1-ol, 3,7-dimethyl-, trans- • 3,7-Dimethyl-trans-2,6-octadien-1-ol • Geraniol alcohol • Geraniol extra • Geranyl alcohol • 2,6-octadien-1-ol, 3,7-dimethyl- • NSC9279 • WLN: Q2UY1&3UY1&1 -T • trans-3,7-Dimethyl-2,6-octadien-1-ol • trans-Geraniol • Lemonol • NCIStruc1_000041 • Spectrum3_001450 • SMP1_000212 • NINDS_000193 • SPBio_000888 • 2,6-Octadien-1-ol, 3,7-dimethyl-,(Z)- • NSC46105 • WLN: Q2UY1 & 3UY1 & 1-C • WLN: Q2UY1 & 3YU1 & 1-Z • KBio2_000881 • KBio2_003449 • KBio2_006017 • KBio3_002419 • Spectrum4_000441 • IDI1_000193 • ZINC01529210 • (E)-3,7-Dimethyl-2,6-octadien-1-ol • (E)-Geraniol • (E)-Nerol • 2,6-Octadien-1-ol, 3,7-dimethyl-, (2E)- • 2-trans-3,7-Dimethyl-2,6-octadien-1-ol • 3,7-Dimethyl-2,6-octadien-1-ol, (E)- • 4-01-00-02277 (Beilstein Handbook Reference) • AI3-00206 • BRN 1722456 • CCRIS 7243 • EINECS 203-377-1 • EPA Pesticide Chemical Code 597501 • FEMA No. 2507 • Geraniol (natural) • HSDB 484 • NSC 9279 • beta-Geraniol • (Z)-Geraniol • 2,6-Octadien-1-ol, 3,7-dimethyl-, (2Z)- • 2,6-Octadien-1-ol, 3,7-dimethyl-, (Z)- • 2-cis-3,7-Dimethyl-2,6-octadien-1-ol • 3,7-DIMETHYL-(Z)-2,6-OCTADIEN-1-OL • 3,7-Dimethyl-2,6-octadien-1-ol, (Z)- • 3,7-Dimethyl-2,6-octadien-1-ol, cis- • AI3-28202 • EINECS 203-378-7 • FEMA No. 2770 • NSC-46105 • Nerol (natural) • Neryl alcohol • cis-Geraniol • NCIStruc2_000251 • NCGC00094905-01 • NCGC00094905-02

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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