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- ChemComp-PBC: PHENYL BORONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: PBC
NameName: phenyl boronic acid

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Chemical information

Composition
Formula: C6H7BO2 / Number of atoms: 16 / Formula weight: 121.93 / Formal charge: 0
Others

1ju3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PBC / Model coordinates PDB-ID: 1JU3
History
Create componentAug 29, 2001
Modify descriptorJun 4, 2011
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 10.04OB(O)c1ccccc1
CACTVS 3.341OB(O)c1ccccc1
OpenEye OEToolkits 1.5.0B(c1ccccc1)(O)O

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SMILES CANONICAL

CACTVS 3.341OB(O)c1ccccc1
OpenEye OEToolkits 1.5.0B(c1ccccc1)(O)O

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InChI

InChI 1.03InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H

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InChIKey

InChI 1.03HXITXNWTGFUOAU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04phenylboronic acid
OpenEye OEToolkits 1.5.0phenylboronic acid

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PDB entries

Showing all 6 items

PDB-1ju3:
BACTERIAL COCAINE ESTERASE COMPLEX WITH TRANSITION STATE ANALOG

PDB-2a32:
Trypsin in complex with benzene boronic acid

PDB-4ob0:
Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Phenyl Boronic Acid

PDB-6uqu:
Serendipitous Discovery of Aryl Boronic Acids as beta-Lactamase Inhibitors

PDB-6vim:
P. putida mandelate racemase co-crystallized with phenylboronic acid

PDB-9rpz:
Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry B10

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