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1E8 : Summary
Code 
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1E8
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One-letter code 
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X
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Molecule name 
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1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
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Synonyms 
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Imbruvica
PCI-32765
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Systematic names 
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Formula 
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C25 H24 N6 O2
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Formal charge 
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0
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Molecular weight 
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440.497 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1c(c2c(nc1)n(nc2c3ccc(cc3)Oc4ccccc4)C5CCCN(C5)C(=O)\C=C)N |
SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C=C |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5CCCN(C5)C(=O)C=C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N |
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IUPAC InChI  | InChI=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 |
IUPAC InChI key  | XYFPWWZEPKGCCK-GOSISDBHSA-N |
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wwPDB Information |
Atom count 
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57 (33 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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NON-POLYMER
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Type code 
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HETAIN
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Is modified 
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No
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Standard parent 
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Not Assigned
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Defined at 
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2012-12-18
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Last modified at 
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2020-05-26
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Status 
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Released
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Obsoleted 
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Not Assigned
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