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- ChemComp-IWW: [(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: IWW
NameName: [(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid

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Chemical information

Composition
Formula: C14H12B2Cl2O4 / Number of atoms: 34 / Formula weight: 336.771 / Formal charge: 0
Others

5u4f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IWW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U4F
History
Create componentDec 7, 2016
Initial releaseSep 27, 2017
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 12.01c1(cc(c(cc1)\C=C\c2ccc(cc2Cl)B(O)O)Cl)B(O)O
CACTVS 3.385OB(O)c1ccc(C=Cc2ccc(cc2Cl)B(O)O)c(Cl)c1
OpenEye OEToolkits 2.0.6B(c1ccc(c(c1)Cl)C=Cc2ccc(cc2Cl)B(O)O)(O)O

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SMILES CANONICAL

CACTVS 3.385OB(O)c1ccc(/C=C/c2ccc(cc2Cl)B(O)O)c(Cl)c1
OpenEye OEToolkits 2.0.6B(c1ccc(c(c1)Cl)/C=C/c2ccc(cc2Cl)B(O)O)(O)O

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InChI

InChI 1.03InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+

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InChIKey

InChI 1.03HTUPKLSVPPCVMY-OWOJBTEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
OpenEye OEToolkits 2.0.6[3-chloranyl-4-[(~{E})-2-[2-chloranyl-4-(dihydroxyboranyl)phenyl]ethenyl]phenyl]boronic acid

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PDB entries

Showing all 1 items

PDB-5u4f:
Wild-type Transthyretin in complex with 1,1'-(1E)-(1,2-Ethenediyl)bis[2-chloro-4-boronic acid]benzene

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