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- ChemComp-13J: 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 13J
NameName: 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide

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Chemical information

Composition
Formula: C29H33N7O2 / Number of atoms: 71 / Formula weight: 511.618 / Formal charge: 0
Others

4hcv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 13J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HCV
History
Create componentOct 3, 2012
Initial releaseNov 9, 2012
External linksUniChem / ChemSpider / PubChem / 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=C(Nc1ccc(cc1)C(C)C)c5cccc(c3nn(c2ncnc(c23)N)C4CCCN(C(=O)CC)C4)c5
CACTVS 3.370CCC(=O)N1CCC[CH](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N)ncnc25
OpenEye OEToolkits 1.7.6CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(C)C)c(ncn3)N

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SMILES CANONICAL

CACTVS 3.370CCC(=O)N1CCC[C@@H](C1)n2nc(c3cccc(c3)C(=O)Nc4ccc(cc4)C(C)C)c5c(N)ncnc25
OpenEye OEToolkits 1.7.6CCC(=O)N1CCC[C@@H](C1)n2c3c(c(n2)c4cccc(c4)C(=O)Nc5ccc(cc5)C(C)C)c(ncn3)N

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InChI

InChI 1.03InChI=1S/C29H33N7O2/c1-4-24(37)35-14-6-9-23(16-35)36-28-25(27(30)31-17-32-28)26(34-36)20-7-5-8-21(15-20)29(38)33-22-12-10-19(11-13-22)18(2)3/h5,7-8,10-13,15,17-18,23H,4,6,9,14,16H2,1-3H3,(H,33,38)(H2,30,31,32)/t23-/m0/s1

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InChIKey

InChI 1.03OQUNLLPGZMGVNR-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide
OpenEye OEToolkits 1.7.63-[4-azanyl-1-[(3S)-1-propanoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide

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PDB entries

Showing all 1 items

PDB-4hcv:
Crystal structure of ITK in complex with compound 53

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