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- ChemComp-BUB: 1-BUTANE BORONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: BUB
NameName: 1-butane boronic acid

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Chemical information

Composition
Formula: C4H11BO2 / Number of atoms: 18 / Formula weight: 101.94 / Formal charge: 0
Others

1cp6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BUB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1CP6
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify leaving atom flagOct 16, 2014
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 12.01OB(O)CCCC
CACTVS 3.385CCCCB(O)O
OpenEye OEToolkits 1.7.6B(CCCC)(O)O

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SMILES CANONICAL

CACTVS 3.385CCCCB(O)O
OpenEye OEToolkits 1.7.6B(CCCC)(O)O

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InChI

InChI 1.03InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3

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InChIKey

InChI 1.03QPKFVRWIISEVCW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01butylboronic acid
OpenEye OEToolkits 1.7.6butylboronic acid

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PDB entries

Showing all 4 items

PDB-1cp6:
1-BUTANEBORONIC ACID BINDING TO AEROMONAS PROTEOLYTICA AMINOPEPTIDASE

PDB-4ob1:
Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Co-crystallization

PDB-4ob2:
Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Crystal Soaking

PDB-4wkt:
n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ

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