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- ChemComp-BSF: {[(benzylsulfonyl)amino]methyl}boronic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: BSF
NameName: {[(benzylsulfonyl)amino]methyl}boronic acid

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Chemical information

Composition
Formula: C8H12BNO4S / Number of atoms: 27 / Formula weight: 229.061 / Formal charge: 0
Others

3o86

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BSF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O86
History
Create componentAug 3, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=S(=O)(NCB(O)O)Cc1ccccc1
CACTVS 3.370OB(O)CN[S](=O)(=O)Cc1ccccc1
OpenEye OEToolkits 1.7.0B(CNS(=O)(=O)Cc1ccccc1)(O)O

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SMILES CANONICAL

CACTVS 3.370OB(O)CN[S](=O)(=O)Cc1ccccc1
OpenEye OEToolkits 1.7.0B(CNS(=O)(=O)Cc1ccccc1)(O)O

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InChI

InChI 1.03InChI=1S/C8H12BNO4S/c11-9(12)7-10-15(13,14)6-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2

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InChIKey

InChI 1.03TTWWUAQISBIHPB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(benzylsulfonyl)amino]methyl}boronic acid
OpenEye OEToolkits 1.7.0(phenylmethylsulfonylamino)methylboronic acid

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PDB entries

Showing all 2 items

PDB-3o86:
Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor

PDB-4b4z:
Crystal structure of a complex between Actinomadura R39 DD-peptidase and a sulfonamide boronate inhibitor

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