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- ChemComp-4C9: (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4C9
NameName: (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile

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Chemical information

Composition
Formula: C30H33N7O2 / Number of atoms: 72 / Formula weight: 523.629 / Formal charge: 0
Others

4yhf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4C9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YHF
History
Create componentFeb 27, 2015
Other modificationFeb 28, 2015
Initial releaseMay 13, 2015
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 12.01N#CC(C(=O)N5CCCC(n2nc(c1c(ncnc12)N)c4ccc(Oc3ccccc3)cc4)C5)CC(C)(C)C
CACTVS 3.385CC(C)(C)C[CH](C#N)C(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
OpenEye OEToolkits 1.7.6CC(C)(C)CC(C#N)C(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)C[C@@H](C#N)C(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
OpenEye OEToolkits 1.7.6CC(C)(C)CC(C#N)C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N

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InChI

InChI 1.03InChI=1S/C30H33N7O2/c1-30(2,3)16-21(17-31)29(38)36-15-7-8-22(18-36)37-28-25(27(32)33-19-34-28)26(35-37)20-11-13-24(14-12-20)39-23-9-5-4-6-10-23/h4-6,9-14,19,21-22H,7-8,15-16,18H2,1-3H3,(H2,32,33,34)/t21-,22-/m1/s1

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InChIKey

InChI 1.03DZSBLWYJPNCWLI-FGZHOGPDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile
OpenEye OEToolkits 1.7.62-[(3R)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]carbonyl-4,4-dimethyl-pentanenitrile

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PDB entries

Showing all 1 items

PDB-4yhf:
Bruton's tyrosine kinase in complex with a t-butyl cyanoacrylamide inhibitor

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