SEQ2FUN

BioLiP

PDB CCD ID: 5RW
Number of entries in BioLiP: 13
Chemical formula: C12 H10 F N5 O S
InChI: InChI=1S/C12H10FN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
InChIKey: IPIQHVUANDTQPN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3
OpenEye OEToolkits 2.0.4c1cc(ccc1CSc2[nH]c3c(n2)N=C(NC3=O)N)F
Name:2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
ChEMBL: CHEMBL3819104
ZINC: ZINC000004778918
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).