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- ChemComp-0N4: [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 0N4
NameName: [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid

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Chemical information

Composition
Formula: C8H10BN5O4S / Number of atoms: 29 / Formula weight: 283.072 / Formal charge: 0
Others

4e3j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0N4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E3J
History
Create componentMar 13, 2012
Other modificationApr 2, 2012
Initial releaseSep 21, 2012
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 12.01O=S(=O)(c2ccc(c1nnnn1)cc2)NCB(O)O
CACTVS 3.370OB(O)CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2
OpenEye OEToolkits 1.7.6B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)O

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SMILES CANONICAL

CACTVS 3.370OB(O)CN[S](=O)(=O)c1ccc(cc1)c2[nH]nnn2
OpenEye OEToolkits 1.7.6B(CNS(=O)(=O)c1ccc(cc1)c2[nH]nnn2)(O)O

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InChI

InChI 1.03InChI=1S/C8H10BN5O4S/c15-9(16)5-10-19(17,18)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15-16H,5H2,(H,11,12,13,14)

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InChIKey

InChI 1.03SHNAIZGISNDQJQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
OpenEye OEToolkits 1.7.6[[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]sulfonylamino]methylboronic acid

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PDB entries

Showing all 1 items

PDB-4e3j:
Crystal structure of AmpC beta-lactamase in complex with a designed 4-tetrazolyl benzene sulfonamide boronic acid inhibitor

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