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- ChemComp-C9P: 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfony... -

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Basic information

EntryDatabase: PDB chemical components / ID: C9P
NameName: 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid
Synonyms: 3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBOXY-PHENYLBORONIC ACID

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Chemical information

Composition
Formula: C17H14BNO8S3 / Number of atoms: 44 / Formula weight: 467.301 / Formal charge: 0
Others

3bm6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C9P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BM6
History
Create componentDec 20, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / DrugBank / PubChem / PubChem_TPharma / ZINC / 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)Nc2cc(B(O)O)ccc2C(=O)O)c3ccccc3
CACTVS 3.341OB(O)c1ccc(C(O)=O)c(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1
OpenEye OEToolkits 1.5.0B(c1ccc(c(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)C(=O)O)(O)O

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SMILES CANONICAL

CACTVS 3.341OB(O)c1ccc(C(O)=O)c(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1
OpenEye OEToolkits 1.5.0B(c1ccc(c(c1)NS(=O)(=O)c2cc(cs2)S(=O)(=O)c3ccccc3)C(=O)O)(O)O

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InChI

InChI 1.03InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21)

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InChIKey

InChI 1.03JJPKFZAOXOEFHQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid
OpenEye OEToolkits 1.5.04-(dihydroxyboranyl)-2-[[4-(phenylsulfonyl)thiophen-2-yl]sulfonylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-3bm6:
AmpC beta-lactamase in complex with a p.carboxyphenylboronic acid

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