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- ChemComp-L64: 1-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: L64
NameName: 1-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea

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Chemical information

Composition
Formula: C32H32N10O3 / Number of atoms: 77 / Formula weight: 604.662 / Formal charge: 0
Others

3ibe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L64 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IBE
History
Create componentJul 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 11.02O=C(c1cccnc1)N7CCC(n3ncc2c(nc(nc23)c5ccc(NC(=O)Nc4ccncc4)cc5)N6CCOCC6)CC7
CACTVS 3.352O=C(Nc1ccncc1)Nc2ccc(cc2)c3nc(N4CCOCC4)c5cnn(C6CCN(CC6)C(=O)c7cccnc7)c5n3
OpenEye OEToolkits 1.7.0c1cc(cnc1)C(=O)N2CCC(CC2)n3c4c(cn3)c(nc(n4)c5ccc(cc5)NC(=O)Nc6ccncc6)N7CCOCC7

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SMILES CANONICAL

CACTVS 3.352O=C(Nc1ccncc1)Nc2ccc(cc2)c3nc(N4CCOCC4)c5cnn(C6CCN(CC6)C(=O)c7cccnc7)c5n3
OpenEye OEToolkits 1.7.0c1cc(cnc1)C(=O)N2CCC(CC2)n3c4c(cn3)c(nc(n4)c5ccc(cc5)NC(=O)Nc6ccncc6)N7CCOCC7

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InChI

InChI 1.03InChI=1S/C32H32N10O3/c43-31(23-2-1-11-34-20-23)41-14-9-26(10-15-41)42-30-27(21-35-42)29(40-16-18-45-19-17-40)38-28(39-30)22-3-5-24(6-4-22)36-32(44)37-25-7-12-33-13-8-25/h1-8,11-13,20-21,26H,9-10,14-19H2,(H2,33,36,37,44)

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InChIKey

InChI 1.03HLHOHTNONYACFD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.021-(4-{4-(morpholin-4-yl)-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
OpenEye OEToolkits 1.6.11-[4-[4-morpholin-4-yl-1-(1-pyridin-3-ylcarbonylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-yl-urea

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PDB entries

Showing all 1 items

PDB-3ibe:
Crystal Structure of a Pyrazolopyrimidine Inhibitor Bound to PI3 Kinase Gamma

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