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- ChemComp-1E8: 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1E8
NameName: 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
Synonyms: Imbruvica; PCI-32765

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Chemical information

Composition
Formula: C25H24N6O2 / Number of atoms: 57 / Formula weight: 440.497 / Formal charge: 0
Others

4ifg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 100000000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IFG
History
Create componentDec 18, 2012
Initial releaseApr 16, 2014
Modify value orderMar 4, 2015
Modify nameMar 4, 2015
Modify formulaMar 4, 2015
Modify synonymsMar 4, 2015
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / Nikkaji / 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 12.01n1c(c2c(nc1)n(nc2c3ccc(cc3)Oc4ccccc4)C5CCCN(C5)C(=O)\C=C)N
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C=C
OpenEye OEToolkits 1.7.6C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5CCCN(C5)C(=O)C=C
OpenEye OEToolkits 1.7.6C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N

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InChI

InChI 1.03InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1

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InChIKey

InChI 1.03XYFPWWZEPKGCCK-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
OpenEye OEToolkits 1.7.61-[(3R)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

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PDB entries

Showing all 7 items

4ifg

4rz7

5p9i

5yu9

6l8l

6yg2

6yz4

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