SEQ2FUN

BioLiP

PDB CCD ID: 8WW
Number of entries in BioLiP: 2
Chemical formula: C13 H13 N5 S
InChI: InChI=1S/C13H13N5S/c14-13-17-11-10(15-8-16-11)12(18-13)19-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,14,15,16,17,18)
InChIKey: PAAAKNYXXIVNCJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCSc2c3c(nc[nH]3)nc(n2)N
CACTVS 3.385Nc1nc(SCCc2ccccc2)c3[nH]cnc3n1
Name:6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine
ChEMBL: CHEMBL1437990
ZINC: ZINC000000540407
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).