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- ChemComp-5ET: 4,4'-thiene-2,5-diylbis(3-chlorophenol) -

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Basic information

EntryDatabase: PDB chemical components / ID: 5ET
NameName: 4,4'-thiene-2,5-diylbis(3-chlorophenol)

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Chemical information

Composition
Formula: C16H10Cl2O2S / Number of atoms: 31 / Formula weight: 337.22 / Formal charge: 0
Others

5drm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5ET / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DRM
History
Create componentSep 17, 2015
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c1(cc(c(cc1)c3sc(c2c(cc(cc2)O)Cl)cc3)Cl)O
CACTVS 3.385Oc1ccc(c(Cl)c1)c2sc(cc2)c3ccc(O)cc3Cl
OpenEye OEToolkits 1.9.2c1cc(c(cc1O)Cl)c2ccc(s2)c3ccc(cc3Cl)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(c(Cl)c1)c2sc(cc2)c3ccc(O)cc3Cl
OpenEye OEToolkits 1.9.2c1cc(c(cc1O)Cl)c2ccc(s2)c3ccc(cc3Cl)O

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InChI

InChI 1.03InChI=1S/C16H10Cl2O2S/c17-13-7-9(19)1-3-11(13)15-5-6-16(21-15)12-4-2-10(20)8-14(12)18/h1-8,19-20H

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InChIKey

InChI 1.03VTUSJVDCYSEYNA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4'-thiene-2,5-diylbis(3-chlorophenol)
OpenEye OEToolkits 1.9.23-chloranyl-4-[5-(2-chloranyl-4-oxidanyl-phenyl)thiophen-2-yl]phenol

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PDB entries

Showing all 1 items

PDB-5drm:
Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 2,5-diarylthiophene-core ligand 4,4'-thiene-2,5-diylbis(3-chlorophenol)

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