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- ChemComp-BVE: 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: BVE
NameName: 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide

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Chemical information

Composition
Formula: C31H27N2O2S / Number of atoms: 63 / Formula weight: 491.623 / Formal charge: 1
Others

6equ

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BVE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EQU
History
Create componentOct 16, 2017
Initial releaseDec 13, 2017
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

CACTVS 3.385N[S](=O)(=O)c1ccc(CC[n+]2c(cc(cc2c3ccccc3)c4ccccc4)c5ccccc5)cc1
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cc([n+](c(c2)c3ccccc3)CCc4ccc(cc4)S(=O)(=O)N)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(CC[n+]2c(cc(cc2c3ccccc3)c4ccccc4)c5ccccc5)cc1
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cc([n+](c(c2)c3ccccc3)CCc4ccc(cc4)S(=O)(=O)N)c5ccccc5

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InChI

InChI 1.03InChI=1S/C31H27N2O2S/c32-36(34,35)29-18-16-24(17-19-29)20-21-33-30(26-12-6-2-7-13-26)22-28(25-10-4-1-5-11-25)23-31(33)27-14-8-3-9-15-27/h1-19,22-23H,20-21H2,(H2,32,34,35)/q+1

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InChIKey

InChI 1.03PORBWRYRABBHDX-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-6equ:
X-Ray crystal structure of the human carbonic anhydrase II adduct with a membrane-impermeant inhibitor

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