SEQ2FUN

BioLiP

PDB CCD ID: NZU
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N7 O2 S
InChI: InChI=1S/C17H19N7O2S/c1-24-17-13(10-20-24)15(18-7-4-8-27(2,25)26)21-16(22-17)11-5-3-6-14-12(11)9-19-23-14/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,19,23)(H,18,21,22)
InChIKey: YZTXAMRYFBNCHP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1c2c(cn1)c(nc(n2)c3cccc4c3c[nH]n4)NCCCS(=O)(=O)C
ACDLabs 12.01O=S(=O)(C)CCCNc1nc(nc2c1cnn2C)c3cccc4nncc34
CACTVS 3.370Cn1ncc2c(NCCC[S](C)(=O)=O)nc(nc12)c3cccc4n[nH]cc34
Name:6-(2H-indazol-4-yl)-1-methyl-N-[3-(methylsulfonyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL1234878
ZINC: ZINC000058649803
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).