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- ChemComp-0VK: 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0VK
NameName: 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol

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Chemical information

Composition
Formula: C30H38O4 / Number of atoms: 72 / Formula weight: 462.62 / Formal charge: 0
Others

4g1d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0VK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G1D
History
Create componentJul 12, 2012
Initial releaseSep 21, 2012
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(c(cc1)C)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO
CACTVS 3.370CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC
OpenEye OEToolkits 1.7.6CCCc1cc(ccc1c2cc(ccc2C)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O

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SMILES CANONICAL

CACTVS 3.370CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC
OpenEye OEToolkits 1.7.6CCCc1cc(ccc1c2cc(ccc2C)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O

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InChI

InChI 1.03InChI=1S/C30H38O4/c1-5-8-23-16-26(30(33,6-2)7-3)12-14-28(23)29-17-27(13-9-21(29)4)34-20-22-10-11-24(18-31)25(15-22)19-32/h9-17,31-33H,5-8,18-20H2,1-4H3

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InChIKey

InChI 1.03RQEWKYJOEHTLIM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
OpenEye OEToolkits 1.7.63-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methyl-phenyl]-3-propyl-phenyl]pentan-3-ol

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PDB entries

Showing all 1 items

PDB-4g1d:
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor

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