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- ChemComp-10N: N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 10N
NameName: N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide

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Chemical information

Composition
Formula: C22H20N6O2S / Number of atoms: 51 / Formula weight: 432.498 / Formal charge: 0
Others

4gu6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 10N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GU6
History
Create componentSep 23, 2012
Initial releaseSep 4, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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)(N(c1ncccc1CNc2c(C#N)cnc4c2cc(c3ccccc3)n4)C)C
CACTVS 3.370CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O
OpenEye OEToolkits 1.7.6CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.370CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O
OpenEye OEToolkits 1.7.6CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)

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InChIKey

InChI 1.03IFWXGGDEGREJOB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide
OpenEye OEToolkits 1.7.6N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide

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PDB entries

Showing all 1 items

PDB-4gu6:
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-{3-[(5-Cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)- methyl]-pyridin-2-yl}-N-methyl-methanesulfonamide

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