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- ChemComp-WDO: 1-[bis(oxidanyl)-$l^{3}-sulfanyl]-4-(4-chloranylphenoxy)benzene -

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Basic information

EntryDatabase: PDB chemical components / ID: WDO
NameName: 1-[bis(oxidanyl)-$l^{3}-sulfanyl]-4-(4-chloranylphenoxy)benzene

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Chemical information

Composition
Formula: C12H10ClO3S / Number of atoms: 27 / Formula weight: 269.724 / Formal charge: 1
Others

7fz3

Type: non-polymer / PDB classification: HETAIN / Three letter code: WDO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZ3
History
Create componentMay 12, 2023
Initial releaseJun 14, 2023
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

ACDLabs 12.01Clc1ccc(Oc2ccc(cc2)[S+](O)O)cc1
CACTVS 3.385O[S+](O)c1ccc(Oc2ccc(Cl)cc2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1Oc2ccc(cc2)Cl)[S+](O)O

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SMILES CANONICAL

CACTVS 3.385O[S+](O)c1ccc(Oc2ccc(Cl)cc2)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1Oc2ccc(cc2)Cl)[S+](O)O

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InChI

InChI 1.06InChI=1S/C12H10ClO3S/c13-9-1-3-10(4-2-9)16-11-5-7-12(8-6-11)17(14)15/h1-8,14-15H/q+1

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InChIKey

InChI 1.06MQBYOBGLLNZOMZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(4-chlorophenoxy)phenyl](dihydroxy)sulfanium
OpenEye OEToolkits 2.0.7[4-(4-chloranylphenoxy)phenyl]-bis(oxidanyl)sulfanium

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PDB entries

Showing all 1 items

PDB-7fz3:
Crystal Structure of human FABP4 in complex with 4-(4-chlorophenoxy)benzenesulfinic acid:sodium hydride, i.e. SMILES c1(Oc2ccc(cc2)Cl)ccc(cc1)[S@@](=O)O with IC50=7.4 microM

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