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- ChemComp-0VO: (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylno... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0VO
NameName: (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol

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Chemical information

Composition
Formula: C26H34O4 / Number of atoms: 64 / Formula weight: 410.546 / Formal charge: 0
Others

4g1y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0VO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G1Y
History
Create componentJul 13, 2012
Initial releaseSep 21, 2012
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 12.01O(c1cc(ccc1)/C(=C\C=C\C(O)(CC)CC)CC)Cc2ccc(c(c2)CO)CO
CACTVS 3.370CCC(=CC=CC(O)(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1
OpenEye OEToolkits 1.7.6CCC(=CC=CC(CC)(CC)O)c1cccc(c1)OCc2ccc(c(c2)CO)CO

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SMILES CANONICAL

CACTVS 3.370CC/C(=C/C=C\C(O)(CC)CC)c1cccc(OCc2ccc(CO)c(CO)c2)c1
OpenEye OEToolkits 1.7.6CCC(=CC=CC(CC)(CC)O)c1cccc(c1)OCc2ccc(c(c2)CO)CO

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InChI

InChI 1.03InChI=1S/C26H34O4/c1-4-21(10-8-14-26(29,5-2)6-3)22-9-7-11-25(16-22)30-19-20-12-13-23(17-27)24(15-20)18-28/h7-16,27-29H,4-6,17-19H2,1-3H3/b14-8?,21-10-

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InChIKey

InChI 1.03ZPQGIRYXMGFFNL-PKSQTMKJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol
OpenEye OEToolkits 1.7.67-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyl-nona-4,6-dien-3-ol

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PDB entries

Showing all 1 items

PDB-4g1y:
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor

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