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- ChemComp-7UV: (3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boron... -

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Basic information

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

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Chemical information

Composition
Formula: C14H13B2ClO3 / Number of atoms: 33 / Formula weight: 286.326 / Formal charge: 0
Others

5u4g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7UV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U4G
History
Create componentDec 6, 2016
Initial releaseSep 27, 2017
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 12.01c1(BO)ccc(c(c1)Cl)[C@H]=[C@H]c2cc(ccc2)B(O)O
CACTVS 3.385OBc1ccc(C=Cc2cccc(c2)B(O)O)c(Cl)c1
OpenEye OEToolkits 2.0.6B(c1ccc(c(c1)Cl)C=Cc2cccc(c2)B(O)O)O

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SMILES CANONICAL

CACTVS 3.385OBc1ccc(/C=C/c2cccc(c2)B(O)O)c(Cl)c1
OpenEye OEToolkits 2.0.6B(c1ccc(c(c1)Cl)/C=C/c2cccc(c2)B(O)O)O

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InChI

InChI 1.03InChI=1S/C14H13B2ClO3/c17-14-9-12(15-18)7-6-11(14)5-4-10-2-1-3-13(8-10)16(19)20/h1-9,15,18-20H/b5-4+

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InChIKey

InChI 1.03ZFFBGRNKFXBELR-SNAWJCMRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3-{(E)-2-[2-chloro-4-(hydroxyboranyl)phenyl]ethenyl}phenyl)boronic acid
OpenEye OEToolkits 2.0.6[3-[(~{E})-2-(2-chloranyl-4-oxidanylboranyl-phenyl)ethenyl]phenyl]boronic acid

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PDB entries

Showing all 1 items

PDB-5u4g:
Wild-type Transthyretin in complex with 2-Boronic Acid-1-[(1E)-2-(3-boronic acid)ethenyl]-4-chlorobenzene

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