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- ChemComp-0NB: [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]bor... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0NB
NameName: [({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid

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Chemical information

Composition
Formula: C8H9BClN5O4S / Number of atoms: 29 / Formula weight: 317.517 / Formal charge: 0
Others

4e3l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0NB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4E3L
History
Create componentMar 16, 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)(c2cc(Cl)c(c1nnnn1)cc2)NCB(O)O
CACTVS 3.370OB(O)CN[S](=O)(=O)c1ccc(c(Cl)c1)c2[nH]nnn2
OpenEye OEToolkits 1.7.6B(CNS(=O)(=O)c1ccc(c(c1)Cl)c2[nH]nnn2)(O)O

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SMILES CANONICAL

CACTVS 3.370OB(O)CN[S](=O)(=O)c1ccc(c(Cl)c1)c2[nH]nnn2
OpenEye OEToolkits 1.7.6B(CNS(=O)(=O)c1ccc(c(c1)Cl)c2[nH]nnn2)(O)O

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InChI

InChI 1.03InChI=1S/C8H9BClN5O4S/c10-7-3-5(20(18,19)11-4-9(16)17)1-2-6(7)8-12-14-15-13-8/h1-3,11,16-17H,4H2,(H,12,13,14,15)

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InChIKey

InChI 1.03PFJLILKXTJECEF-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4e3l:
Crystal structure of AmpC beta-lactamase in complex with a 3-chloro-4-tetrazolyl benzene sulfonamide boronic acid inhibitor

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