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- ChemComp-BR2: 2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridin-5-yl]-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BR2
NameName: 2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridin-5-yl]-3-[(phenylsulfonyl)amino]benzamide

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Chemical information

Composition
Formula: C20H15F2N5O4S / Number of atoms: 47 / Formula weight: 459.426 / Formal charge: 0
Others

3skc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BR2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SKC
History
Create componentJun 29, 2011
External linksUniChem / ChemSpider / 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)Nc2ccc(F)c(c2F)C(=O)NC3C=C4C(OC)=NN=C4N=C3
CACTVS 3.370COC1=NN=C2N=C[CH](NC(=O)c3c(F)ccc(N[S](=O)(=O)c4ccccc4)c3F)C=C12
OpenEye OEToolkits 1.7.2COC1=NN=C2C1=CC(C=N2)NC(=O)c3c(ccc(c3F)NS(=O)(=O)c4ccccc4)F

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SMILES CANONICAL

CACTVS 3.370COC1=NN=C2N=C[C@@H](NC(=O)c3c(F)ccc(N[S](=O)(=O)c4ccccc4)c3F)C=C12
OpenEye OEToolkits 1.7.2COC1=NN=C2C1=CC(C=N2)NC(=O)c3c(ccc(c3F)NS(=O)(=O)c4ccccc4)F

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InChI

InChI 1.03InChI=1S/C20H15F2N5O4S/c1-31-20-13-9-11(10-23-18(13)25-26-20)24-19(28)16-14(21)7-8-15(17(16)22)27-32(29,30)12-5-3-2-4-6-12/h2-11,27H,1H3,(H,24,28)/t11-/m0/s1

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InChIKey

InChI 1.03AJASXPMSFTXFNS-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridin-5-yl]-3-[(phenylsulfonyl)amino]benzamide
OpenEye OEToolkits 1.7.22,6-bis(fluoranyl)-N-(3-methoxy-5H-pyrazolo[3,4-b]pyridin-5-yl)-3-(phenylsulfonylamino)benzamide

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PDB entries

Showing all 1 items

PDB-3skc:
Human B-Raf Kinase in Complex with an Amide Linked Pyrazolopyridine Inhibitor

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