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- ChemComp-VSP: N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: VSP
NameName: N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide

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Chemical information

Composition
Formula: C17H22N6O2S / Number of atoms: 48 / Formula weight: 374.461 / Formal charge: 0
Others

3svv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VSP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SVV
History
Create componentJul 18, 2011
Modify value orderJul 19, 2011
External linksUniChem / ChemSpider / 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)(Nc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)C)CC
CACTVS 3.370CC[S](=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
OpenEye OEToolkits 1.7.2CCS(=O)(=O)Nc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)C)N

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SMILES CANONICAL

CACTVS 3.370CC[S](=O)(=O)Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1
OpenEye OEToolkits 1.7.2CCS(=O)(=O)Nc1cccc(c1)Cc2c3c(ncnc3n(n2)C(C)C)N

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InChI

InChI 1.03InChI=1S/C17H22N6O2S/c1-4-26(24,25)22-13-7-5-6-12(8-13)9-14-15-16(18)19-10-20-17(15)23(21-14)11(2)3/h5-8,10-11,22H,4,9H2,1-3H3,(H2,18,19,20)

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InChIKey

InChI 1.03CZDNNNYBOADUFI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-{[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methyl}phenyl)ethanesulfonamide
OpenEye OEToolkits 1.7.2N-[3-[(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]ethanesulfonamide

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PDB entries

Showing all 1 items

PDB-3svv:
Crystal Structure of T338C c-Src covalently bound to vinylsulfonamide-pyrazolopyrimidine 9

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