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- ChemComp-L3G: N-(4-{4-AMINO-1-[1-(TETRAHYDRO-2H-PYRAN-4-YL)PIPERIDIN-4-YL]-1H-P... -

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Basic information

EntryDatabase: PDB chemical components / ID: L3G
NameName: N-(4-{4-amino-1-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-1H-pyrazolo[3,4-D]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C32H36N8O3 / Number of atoms: 79 / Formula weight: 580.68 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: L3G
History
Create componentSep 7, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 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 10.04O=C(c2cc1ccccc1n2C)Nc3ccc(cc3OC)c5nn(c4ncnc(N)c45)C7CCN(C6CCOCC6)CC7
CACTVS 3.341COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn(C5CCN(CC5)C6CCOCC6)c7ncnc(N)c47
OpenEye OEToolkits 1.5.0Cn1c2ccccc2cc1C(=O)Nc3ccc(cc3OC)c4c5c(ncnc5n(n4)C6CCN(CC6)C7CCOCC7)N

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SMILES CANONICAL

CACTVS 3.341COc1cc(ccc1NC(=O)c2cc3ccccc3n2C)c4nn(C5CCN(CC5)C6CCOCC6)c7ncnc(N)c47
OpenEye OEToolkits 1.5.0Cn1c2ccccc2cc1C(=O)Nc3ccc(cc3OC)c4c5c(ncnc5n(n4)C6CCN(CC6)C7CCOCC7)N

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InChI

InChI 1.03InChI=1S/C32H36N8O3/c1-38-25-6-4-3-5-20(25)17-26(38)32(41)36-24-8-7-21(18-27(24)42-2)29-28-30(33)34-19-35-31(28)40(37-29)23-9-13-39(14-10-23)22-11-15-43-16-12-22/h3-8,17-19,22-23H,9-16H2,1-2H3,(H,36,41)(H2,33,34,35)

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InChIKey

InChI 1.03CMFPSTWYLODPNE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-{4-amino-1-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide
OpenEye OEToolkits 1.5.0N-[4-[4-amino-1-[1-(oxan-4-yl)piperidin-4-yl]pyrazolo[4,5-e]pyrimidin-3-yl]-2-methoxy-phenyl]-1-methyl-indole-2-carboxamide

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PDB entries

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PDB-2c0t:
Src family kinase Hck with bound inhibitor A-641359

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