SEQ2FUN

BioLiP

PDB CCD ID: A1BJS
Number of entries in BioLiP: 2
Chemical formula: C13 H10 F2 N4 S
InChI: InChI=1S/C13H10F2N4S/c14-11(15)9-3-1-2-8(4-9)5-20-13-10-12(17-6-16-10)18-7-19-13/h1-4,6-7,11H,5H2,(H,16,17,18,19)
InChIKey: LDFHABHDJCVWSS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)c1cccc(CSc2ncnc3[nH]cnc23)c1
ACDLabs 14.52FC(F)c1cccc(c1)CSc1ncnc2[NH]cnc21
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)C(F)F)CSc2c3c([nH]cn3)ncn2
Name:6-({[3-(difluoromethyl)phenyl]methyl}sulfanyl)-9H-purine
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).