SEQ2FUN

BioLiP

PDB CCD ID: IWM
Number of entries in BioLiP: 2
Chemical formula: C14 H12 Cl F2 N5
InChI: InChI=1S/C14H12ClF2N5/c1-18-12-10-13(21-14(15)20-12)22(7-19-10)6-8-4-2-3-5-9(8)11(16)17/h2-5,7,11H,6H2,1H3,(H,18,20,21)
InChIKey: UPDPTTNKFIABQT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1nc(Cl)nc2n(Cc3ccccc3C(F)F)cnc12
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3ccccc3C(F)F
Name:9-[[2-[bis(fluoranyl)methyl]phenyl]methyl]-2-chloranyl-~{N}-methyl-purin-6-amine
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).