SEQ2FUN

BioLiP

PDB CCD ID: 9XJ
Number of entries in BioLiP: 1
Chemical formula: C17 H19 Cl N6 O
InChI: InChI=1S/C17H19ClN6O/c18-12-2-1-3-13(8-12)25-17-14-15(19)21-10-22-16(14)24(23-17)9-11-4-6-20-7-5-11/h1-3,8,10-11,20H,4-7,9H2,(H2,19,21,22)
InChIKey: HYRFAZNYCCTVKT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1C(CCNC1)Cn2nc(c3c2ncnc3N)Oc4cccc(c4)Cl
CACTVS 3.385Nc1ncnc2n(CC3CCNCC3)nc(Oc4cccc(Cl)c4)c12
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)Oc2c3c(ncnc3n(n2)CC4CCNCC4)N
Name:3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL4093769
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).