SEQ2FUN

BioLiP

PDB CCD ID: A1IBJ
Number of entries in BioLiP: 2
Chemical formula: C11 H10 Cl N7 O
InChI: InChI=1S/C11H10ClN7O/c1-20-10-7(12)2-5(3-14-10)16-8-6-4-15-19-9(6)18-11(13)17-8/h2-4H,1H3,(H4,13,15,16,17,18,19)
InChIKey: LSTTVYOLIIXOOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1c(cc(cn1)Nc2c3cn[nH]c3nc(n2)N)Cl
CACTVS 3.385COc1ncc(Nc2nc(N)nc3[nH]ncc23)cc1Cl
Name:~{N}4-(5-chloranyl-6-methoxy-pyridin-3-yl)-1~{H}-pyrazolo[3,4-d]pyrimidine-4,6-diamine
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).