SEQ2FUN

BioLiP

PDB CCD ID: 9YG
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N6
InChI: InChI=1S/C18H20N6/c1-18(2,3)24-17-15(16(19)21-10-22-17)14(23-24)8-11-9-20-13-7-5-4-6-12(11)13/h4-7,9-10,20H,8H2,1-3H3,(H2,19,21,22)
InChIKey: WCMDCDJLTSDNJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c4c(N)ncnc14
OpenEye OEToolkits 2.0.6CC(C)(C)n1c2c(c(n1)Cc3c[nH]c4c3cccc4)c(ncn2)N
ACDLabs 12.01c1(ncnc2c1c(nn2C(C)(C)C)Cc4c3c(cccc3)nc4)N
Name:1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL4799852
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).