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- ChemComp-ETP: 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: ETP
NameName: 3-(4-benzenesulfonyl-thiophene-2-sulfonylamino)-phenylboronic acid

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Chemical information

Composition
Formula: C16H14BNO6S3 / Number of atoms: 41 / Formula weight: 423.291 / Formal charge: 0
Others

1ga9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ETP / Model coordinates PDB-ID: 1GA9
History
Create componentDec 7, 2000
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 10.04O=S(=O)(c1csc(c1)S(=O)(=O)Nc2cccc(B(O)O)c2)c3ccccc3
CACTVS 3.341OB(O)c1cccc(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1
OpenEye OEToolkits 1.5.0B(c1cccc(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)(O)O

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SMILES CANONICAL

CACTVS 3.341OB(O)c1cccc(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1
OpenEye OEToolkits 1.5.0B(c1cccc(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)(O)O

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InChI

InChI 1.03InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H

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InChIKey

InChI 1.03YZOKHYPIQNIFRQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[3-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)phenyl]boronic acid
OpenEye OEToolkits 1.5.0[3-[[4-(phenylsulfonyl)thiophen-2-yl]sulfonylamino]phenyl]boronic acid

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PDB entries

Showing all 1 items

PDB-1ga9:
CRYSTAL STRUCTURE OF AMPC BETA-LACTAMASE FROM E. COLI COMPLEXED WITH NON-BETA-LACTAMASE INHIBITOR (2, 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PHENYLBORONIC ACID)

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