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- ChemComp-0WP: 3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N-(3-methox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0WP
NameName: 3-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide

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Chemical information

Composition
Formula: C25H20F2N6O3 / Number of atoms: 56 / Formula weight: 490.462 / Formal charge: 0
Others

4g9c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0WP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G9C
History
Create componentJul 27, 2012
Initial releaseNov 9, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01N#CC(c1cccc(c1)C(=O)Nc2ccc(F)c(c2F)C(=O)Nc3cc4c(OC)nnc4nc3)(C)C
CACTVS 3.370COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(c4)C(C)(C)C#N)c3F)cc12
OpenEye OEToolkits 1.7.6CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)Nc3cc4c([nH]nc4nc3)OC)F

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SMILES CANONICAL

CACTVS 3.370COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NC(=O)c4cccc(c4)C(C)(C)C#N)c3F)cc12
OpenEye OEToolkits 1.7.6CC(C)(C#N)c1cccc(c1)C(=O)Nc2ccc(c(c2F)C(=O)Nc3cc4c([nH]nc4nc3)OC)F

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InChI

InChI 1.03InChI=1S/C25H20F2N6O3/c1-25(2,12-28)14-6-4-5-13(9-14)22(34)31-18-8-7-17(26)19(20(18)27)23(35)30-15-10-16-21(29-11-15)32-33-24(16)36-3/h4-11H,1-3H3,(H,30,35)(H,31,34)(H,29,32,33)

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InChIKey

InChI 1.03BCTNUFBSYWOHHJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[3-(2-cyanopropan-2-yl)benzoyl]amino}-2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
OpenEye OEToolkits 1.7.63-[[3-(2-cyanopropan-2-yl)phenyl]carbonylamino]-2,6-bis(fluoranyl)-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)benzamide

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PDB entries

Showing all 1 items

PDB-4g9c:
Human B-Raf Kinase Domain bound to a Type II Pyrazolopyridine Inhibitor

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