SEQ2FUN

BioLiP

PDB CCD ID: A1EKY
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N6 O
InChI: InChI=1S/C22H22N6O/c23-21-19-20(15-6-8-18(9-7-15)29-17-4-2-1-3-5-17)27-28(22(19)26-14-25-21)16-10-12-24-13-11-16/h1-9,14,16,24H,10-13H2,(H2,23,25,26)
InChIKey: LGWZZMCTBPCKHR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)C5CCNCC5)N
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)C5CCNCC5
Name:3-(4-phenoxyphenyl)-1-piperidin-4-yl-pyrazolo[3,4-d]pyrimidin-4-amine;
N-piperidine Ibrutinib
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).