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- ChemComp-2WN: 4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl s... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2WN
NameName: 4-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate

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Chemical information

Composition
Formula: C14H7Cl2FN2O5S / Number of atoms: 32 / Formula weight: 405.185 / Formal charge: 0
Others

4pt8
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2WN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PT8
History
Create componentMar 12, 2014
Initial releaseJul 15, 2015
External linksUniChem / ChemSpider / Nikkaji / PubChem / SureChEMBL / 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 12.01FS(=O)(=O)Oc3ccc(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)cc3
CACTVS 3.385Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3ccc(O[S](F)(=O)=O)cc3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)OS(=O)(=O)F

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SMILES CANONICAL

CACTVS 3.385Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3ccc(O[S](F)(=O)=O)cc3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)OS(=O)(=O)F

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InChI

InChI 1.03InChI=1S/C14H7Cl2FN2O5S/c15-10-5-8(6-11(16)12(10)20)14-19-18-13(23-14)7-1-3-9(4-2-7)24-25(17,21)22/h1-6,20H

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InChIKey

InChI 1.03RSJRYZBNJGGTGQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl sulfurofluoridate
OpenEye OEToolkits 1.7.62-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-5-(4-fluorosulfonyloxyphenyl)-1,3,4-oxadiazole

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PDB entries

Showing all 1 items

PDB-4ydn:
High resolution crystal structure of human transthyretin bound to ligand and conjugates of 4-(5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl)phenyl fluorosulfate

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