SEQ2FUN

BioLiP

PDB CCD ID: A1BKW
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N6 O
InChI: InChI=1S/C22H22N6O/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26)/t16-/m0/s1
InChIKey: GPSQYTDPBDNDGI-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)[C@H]5CCCNC5)N
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@H]5CCCNC5
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCNC5
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)Oc2ccc(cc2)c3c4c(ncnc4n(n3)C5CCCNC5)N
ACDLabs 14.52Nc1ncnc2c1c(nn2C1CCCNC1)c1ccc(Oc2ccccc2)cc1
Name:3-(4-phenoxyphenyl)-1-[(3S)-piperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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).