ChemComp-FOF: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

Basic information

• Entry: Database: PDB chemical components / ID: FOF
• Name: Name: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol / Synonyms: trans,trans-Farnesol

Chemical information

Composition

Formula: C₁₅H₂₆O / Number of atoms: 42 / Formula weight: 222.366 / Formal charge: 0

Others

1dgp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FOF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1DGP

History

Create component	Feb 8, 2019
Initial release	Feb 20, 2019
Modify synonyms	Mar 13, 2021

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: C\C(=C\CC\C(=C\CCC(C)=[C@H]CO)C)C
• CACTVS 3.385: CC(C)=CCCC(C)=CCCC(C)=CCO
• OpenEye OEToolkits 2.0.7: CC(=CCCC(=CCCC(=CCO)C)C)C

SMILES CANONICAL

• CACTVS 3.385: CC(C)=CCC\C(C)=C\CC/C(C)=C/CO
• OpenEye OEToolkits 2.0.7: CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C

InChI

• InChI 1.03: InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+

InChIKey

• InChI 1.03: CRDAMVZIKSXKFV-YFVJMOTDSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
• OpenEye OEToolkits 2.0.7: (2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

PDB entries

Showing all 6 items

PDB-1dgp:
ARISTOLOCHENE SYNTHASE FARNESOL COMPLEX

PDB-2bk3:
Human Monoamine Oxidase B in complex with Farnesol

PDB-6dew:
Structure of human COQ9 protein with bound isoprene.

PDB-6eiz:
A de novo designed hexameric coiled coil CC-Hex2 with farnesol bound in the channel.

PDB-6nux:
CD1a-lipid binary complex

PDB-8fkb:
X-ray crystal structure of CYP124A1 from Mycobacterium Marinum bound to Farnesol