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- ChemComp-BON: N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide -

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Basic information

EntryDatabase: PDB chemical components / ID: BON
NameName: N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide

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Chemical information

Composition
Formula: C12H19BN2O4S / Number of atoms: 39 / Formula weight: 298.166 / Formal charge: 0
Others

3mnu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BON / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MNU
History
Create componentMay 3, 2010
Modify aromatic flagJun 4, 2011
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 12.01O=S(=O)(N)Nc2ccc(B1OC(C)(C)C(O1)(C)C)cc2
CACTVS 3.370CC1(C)OB(OC1(C)C)c2ccc(N[S](N)(=O)=O)cc2
OpenEye OEToolkits 1.7.0B1(OC(C(O1)(C)C)(C)C)c2ccc(cc2)NS(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370CC1(C)OB(OC1(C)C)c2ccc(N[S](N)(=O)=O)cc2
OpenEye OEToolkits 1.7.0B1(OC(C(O1)(C)C)(C)C)c2ccc(cc2)NS(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C12H19BN2O4S/c1-11(2)12(3,4)19-13(18-11)9-5-7-10(8-6-9)15-20(14,16)17/h5-8,15H,1-4H3,(H2,14,16,17)

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InChIKey

InChI 1.03YQWUJQMJCQBCRA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfuric diamide
OpenEye OEToolkits 1.7.04,4,5,5-tetramethyl-2-[4-(sulfamoylamino)phenyl]-1,3,2-dioxaborolane

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PDB entries

Showing all 1 items

PDB-3mnu:
Carbonic anhydrase inhibitors: crystallographic and solution binding studies for the interaction of a boron containing aromatic sulfamide with mammalian isoforms I-XV

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