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- ChemComp-B1T: 2,2'-sulfanediylbis(4,6-dichlorophenol) -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: B1T
NameName: 2,2'-sulfanediylbis(4,6-dichlorophenol)
Commentantibiotic*YM

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Chemical information

Composition
Formula: C12H6Cl4O2S / Number of atoms: 25 / Formula weight: 356.052 / Formal charge: 0
Others

3etd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B1T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ETD
History
Create componentNov 4, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Clc2cc(Cl)cc(Sc1cc(Cl)cc(Cl)c1O)c2O
CACTVS 3.341Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O
OpenEye OEToolkits 1.5.0c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.341Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O
OpenEye OEToolkits 1.5.0c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

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InChIKey

InChI 1.03JFIOVJDNOJYLKP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042,2'-sulfanediylbis(4,6-dichlorophenol)
OpenEye OEToolkits 1.5.02,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulfanyl-phenol

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PDB entries

Showing all 4 items

PDB-3etd:
Structure of glutamate dehydrogenase complexed with bithionol

PDB-5d0r:
Crystal structure of human soluble Adenylyl Cyclase with the inhibitor bithionol

PDB-7erh:
Crystal structure of WT-TTR in complex with bithionol

PDB-8qqa:
human carbonic anhydrase II in complex with Bithionol

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