SEQ2FUN

BioLiP

PDB CCD ID: A1BJ2
Number of entries in BioLiP: 2
Chemical formula: C12 H9 F N4 S
InChI: InChI=1S/C12H9FN4S/c13-9-3-1-2-8(4-9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)
InChIKey: VBRFYTXQKPWMEZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)F)CSc2c3c([nH]cn3)ncn2
CACTVS 3.385Fc1cccc(CSc2ncnc3[nH]cnc23)c1
ACDLabs 14.52Fc1cccc(c1)CSc1ncnc2[NH]cnc21
Name:6-{[(3-fluorophenyl)methyl]sulfanyl}-9H-purine
ChEMBL: CHEMBL4758430
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).