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- ChemComp-20R: N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 20R
NameName: N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

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Chemical information

Composition
Formula: C20H16N4O3S / Number of atoms: 44 / Formula weight: 392.431 / Formal charge: 0
Others

4m6p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 20R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M6P
History
Create componentAug 13, 2013
Initial releaseSep 25, 2013
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / 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 12.01O=S(=O)(c1ccccc1)c2ccc(cc2)CNC(=O)c3cc4cnnc4nc3
CACTVS 3.385O=C(NCc1ccc(cc1)[S](=O)(=O)c2ccccc2)c3cnc4n[nH]cc4c3
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4c[nH]nc4nc3

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SMILES CANONICAL

CACTVS 3.385O=C(NCc1ccc(cc1)[S](=O)(=O)c2ccccc2)c3cnc4n[nH]cc4c3
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4c[nH]nc4nc3

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InChI

InChI 1.03InChI=1S/C20H16N4O3S/c25-20(16-10-15-13-23-24-19(15)21-12-16)22-11-14-6-8-18(9-7-14)28(26,27)17-4-2-1-3-5-17/h1-10,12-13H,11H2,(H,22,25)(H,21,23,24)

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InChIKey

InChI 1.03GSOKXULJBKNHLF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits 1.7.6N-[[4-(phenylsulfonyl)phenyl]methyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-4m6p:
Identification of Amides Derived From 1H-Pyrazolo[3,4-b]pyridine-5-carboxylic Acid as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT)

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