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- ChemComp-5FS: 3,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 5FS
NameName: 3,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione

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Chemical information

Composition
Formula: C18H16O4S / Number of atoms: 39 / Formula weight: 328.382 / Formal charge: 0
Others

5dtv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5FS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DTV
History
Create componentSep 22, 2015
Other modificationMar 3, 2016
Initial releaseMay 4, 2016
External linksUniChem / ChemSpider / 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 12.01Oc3cc(c(C1=CS(C=C1c2c(C)cc(cc2)O)(=O)=O)cc3)C
CACTVS 3.385Cc1cc(O)ccc1C2=C[S](=O)(=O)C=C2c3ccc(O)cc3C
OpenEye OEToolkits 2.0.4Cc1cc(ccc1C2=CS(=O)(=O)C=C2c3ccc(cc3C)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(O)ccc1C2=C[S](=O)(=O)C=C2c3ccc(O)cc3C
OpenEye OEToolkits 2.0.4Cc1cc(ccc1C2=CS(=O)(=O)C=C2c3ccc(cc3C)O)O

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InChI

InChI 1.03InChI=1S/C18H16O4S/c1-11-7-13(19)3-5-15(11)17-9-23(21,22)10-18(17)16-6-4-14(20)8-12(16)2/h3-10,19-20H,1-2H3

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InChIKey

InChI 1.03VCJJRUDBJHAKJP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,4-bis(4-hydroxy-2-methylphenyl)-1H-1lambda~6~-thiophene-1,1-dione
OpenEye OEToolkits 2.0.43-methyl-4-[4-(2-methyl-4-oxidanyl-phenyl)-1,1-bis(oxidanylidene)thiophen-3-yl]phenol

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PDB entries

Showing all 1 items

PDB-5dtv:
Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dimethyl-substituted, 3,4-diarylthiophene dioxide core ligand

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