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- ChemComp-72L: 4-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 72L
NameName: 4-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesulfonamide

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Chemical information

Composition
Formula: C23H18N6O2S / Number of atoms: 50 / Formula weight: 442.493 / Formal charge: 0
Others

5lqe
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 72L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LQE
History
Create componentAug 17, 2016
Initial releaseJan 11, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.385N[S](=O)(=O)c1ccc(Nc2nc3nc[nH]c3c(n2)c4cccc(c4)c5ccccc5)cc1
OpenEye OEToolkits 2.0.5c1ccc(cc1)c2cccc(c2)c3c4c(nc[nH]4)nc(n3)Nc5ccc(cc5)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)c1ccc(Nc2nc3nc[nH]c3c(n2)c4cccc(c4)c5ccccc5)cc1
OpenEye OEToolkits 2.0.5c1ccc(cc1)c2cccc(c2)c3c4c(nc[nH]4)nc(n3)Nc5ccc(cc5)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C23H18N6O2S/c24-32(30,31)19-11-9-18(10-12-19)27-23-28-20(21-22(29-23)26-14-25-21)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-14H,(H2,24,30,31)(H2,25,26,27,28,29)

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InChIKey

InChI 1.03FUGRWXRQJGJIER-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesulfonamide

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PDB entries

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PDB-5nev:
CDK2/Cyclin A in complex with compound 73

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