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- ChemComp-BQ9: (2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)-tetradeca... -

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Basic information

EntryDatabase: PDB chemical components / ID: BQ9
NameName: (2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)-tetradeca-5,8,11-trienoate

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Chemical information

Composition
Formula: C29H50O5 / Number of atoms: 84 / Formula weight: 478.704 / Formal charge: 0
Others

6izf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BQ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IZF
History
Create componentFeb 28, 2019
Initial releaseMay 1, 2019
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C(=O)(CCC\C=C\CC=[C@H]C[C@H]=CCC)OC(CO)COC(CCCCCCCCCCC)=O
CACTVS 3.385CCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCC=CCC=CCC=CCC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCC\C=C\C\C=C\C/C=C/CC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCC/C=C/C/C=C/C/C=C/CC

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InChI

InChI 1.03InChI=1S/C29H50O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-15-12-10-8-6-4-2/h5,7,11,13,16,18,27,30H,3-4,6,8-10,12,14-15,17,19-26H2,1-2H3/b7-5+,13-11+,18-16+/t27-/m1/s1

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InChIKey

InChI 1.03VISPTZOKUBCLGQ-AUBZEWDZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)-tetradeca-5,8,11-trienoate
OpenEye OEToolkits 2.0.6[(2~{R})-1-dodecanoyloxy-3-oxidanyl-propan-2-yl] (5~{E},8~{E},11~{E})-tetradeca-5,8,11-trienoate

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PDB entries

Showing all 1 items

PDB-6izf:
Structural basis for activity of TRIC counter-ion channels in calcium release

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