SEQ2FUN

BioLiP

PDB CCD ID: 5N4
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N7 O
InChI: InChI=1S/C19H19N7O/c1-19(2)15-12(10-27-19)16(23-18(21-15)14-8-9-20-26(14)3)22-17-11-6-4-5-7-13(11)24-25-17/h4-9H,10H2,1-3H3,(H2,21,22,23,24,25)
InChIKey: HMWMAHXTIWOHMD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nccc1c2nc(Nc3n[nH]c4ccccc34)c5COC(C)(C)c5n2
OpenEye OEToolkits 2.0.4CC1(c2c(c(nc(n2)c3ccnn3C)Nc4c5ccccc5[nH]n4)CO1)C
Name:~{N}-(1~{H}-indazol-3-yl)-7,7-dimethyl-2-(2-methylpyrazol-3-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL3759096
ZINC: ZINC000263620516
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).