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- ChemComp-5G2: 3,4-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 5G2
NameName: 3,4-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione

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Chemical information

Composition
Formula: C16H10Cl2O4S / Number of atoms: 33 / Formula weight: 369.219 / Formal charge: 0
Others

5du5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5G2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DU5
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 12.01C=1S(C=C(C=1c2c(Cl)cc(O)cc2)c3c(Cl)cc(O)cc3)(=O)=O
CACTVS 3.385Oc1ccc(c(Cl)c1)C2=C[S](=O)(=O)C=C2c3ccc(O)cc3Cl
OpenEye OEToolkits 2.0.4c1cc(c(cc1O)Cl)C2=CS(=O)(=O)C=C2c3ccc(cc3Cl)O

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SMILES CANONICAL

CACTVS 3.385Oc1ccc(c(Cl)c1)C2=C[S](=O)(=O)C=C2c3ccc(O)cc3Cl
OpenEye OEToolkits 2.0.4c1cc(c(cc1O)Cl)C2=CS(=O)(=O)C=C2c3ccc(cc3Cl)O

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InChI

InChI 1.03InChI=1S/C16H10Cl2O4S/c17-15-5-9(19)1-3-11(15)13-7-23(21,22)8-14(13)12-4-2-10(20)6-16(12)18/h1-8,19-20H

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InChIKey

InChI 1.03YAJJGZGGQSGJNJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5du5:
Crystal Structure of the ER-alpha Ligand-binding Domain in complex with a dichloro-substituted, 3,4-diarylthiophene dioxide core ligand

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