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- ChemComp-5OS: 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: 5OS
NameName: 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol

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Chemical information

Composition
Formula: C16H10Cl2O3 / Number of atoms: 31 / Formula weight: 321.155 / Formal charge: 0
Others

5egv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5OS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EGV
History
Create componentOct 30, 2015
Initial releaseMay 4, 2016
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

CACTVS 3.385Oc1ccc(c(Cl)c1)c2cocc2c3ccc(O)cc3Cl
OpenEye OEToolkits 2.0.4c1cc(c(cc1O)Cl)c2cocc2c3ccc(cc3Cl)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(c(Cl)c1)c2cocc2c3ccc(O)cc3Cl
OpenEye OEToolkits 2.0.4c1cc(c(cc1O)Cl)c2cocc2c3ccc(cc3Cl)O

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InChI

InChI 1.03InChI=1S/C16H10Cl2O3/c17-15-5-9(19)1-3-11(15)13-7-21-8-14(13)12-4-2-10(20)6-16(12)18/h1-8,19-20H

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InChIKey

InChI 1.03XJYKKIXCQQOKHH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.43-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol

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PDB entries

Showing all 1 items

PDB-5egv:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex the 3,4-diaryl-furan derivative 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol

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