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- ChemComp-7VG: {3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 7VG
NameName: {3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid

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Chemical information

Composition
Formula: C14H12BClO4 / Number of atoms: 32 / Formula weight: 290.507 / Formal charge: 0
Others

5u4a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7VG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U4A
History
Create componentDec 7, 2016
Initial releaseSep 27, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(B(O)O)cc(c(cc1)[C@H]=[C@H]c2cc(cc(c2)O)O)Cl
CACTVS 3.385OB(O)c1ccc(C=Cc2cc(O)cc(O)c2)c(Cl)c1
OpenEye OEToolkits 2.0.6B(c1ccc(c(c1)Cl)C=Cc2cc(cc(c2)O)O)(O)O

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SMILES CANONICAL

CACTVS 3.385OB(O)c1ccc(/C=C/c2cc(O)cc(O)c2)c(Cl)c1
OpenEye OEToolkits 2.0.6B(c1ccc(c(c1)Cl)/C=C/c2cc(cc(c2)O)O)(O)O

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InChI

InChI 1.03InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+

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InChIKey

InChI 1.03KRQCUYXETWACBK-OWOJBTEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
OpenEye OEToolkits 2.0.6[4-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]ethenyl]-3-chloranyl-phenyl]boronic acid

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PDB entries

Showing all 1 items

PDB-5u4a:
Wild-type Transthyretin in complex with 5-[(1E)-2-(2-Chloro-4-boronic acid)ethenyl]-1,3-benzenediol

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