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- ChemComp-TK1: 1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-benzimidazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TK1
NameName: 1-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-benzimidazol-6-yl}methyl)pyrrolidine-2,5-dione

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Chemical information

Composition
Formula: C24H20N4O5S / Number of atoms: 54 / Formula weight: 476.504 / Formal charge: 0
Others

3h1v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TK1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H1V
History
Create componentApr 21, 2009
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 10.04O=S(=O)(c5ccc(Oc3c(cc1c(nc(n1)c2ncccc2)c3)CN4C(=O)CCC4=O)cc5)C
CACTVS 3.341C[S](=O)(=O)c1ccc(Oc2cc3nc([nH]c3cc2CN4C(=O)CCC4=O)c5ccccn5)cc1
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)Oc2cc3c(cc2CN4C(=O)CCC4=O)[nH]c(n3)c5ccccn5

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SMILES CANONICAL

CACTVS 3.341C[S](=O)(=O)c1ccc(Oc2cc3nc([nH]c3cc2CN4C(=O)CCC4=O)c5ccccn5)cc1
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)Oc2cc3c(cc2CN4C(=O)CCC4=O)[nH]c(n3)c5ccccn5

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InChI

InChI 1.03InChI=1S/C24H20N4O5S/c1-34(31,32)17-7-5-16(6-8-17)33-21-13-20-19(26-24(27-20)18-4-2-3-11-25-18)12-15(21)14-28-22(29)9-10-23(28)30/h2-8,11-13H,9-10,14H2,1H3,(H,26,27)

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InChIKey

InChI 1.03IPZLCOKXDRIZBC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-({5-[4-(methylsulfonyl)phenoxy]-2-pyridin-2-yl-1H-benzimidazol-6-yl}methyl)pyrrolidine-2,5-dione
OpenEye OEToolkits 1.5.01-[[6-(4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione

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PDB entries

Showing all 1 items

PDB-3h1v:
Human glucokinase in complex with a synthetic activator

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