SEQ2FUN

BioLiP

PDB CCD ID: DZ8
Number of entries in BioLiP: 1
Chemical formula: C19 H22 F I N6 O2
InChI: InChI=1S/C19H22FIN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(20)26-18(16)27)7-11-6-13-14(8-12(11)21)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)
InChIKey: JPPCGDGMQGJGQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)NCCCn1c(nc2c1nc(nc2N)F)Cc3cc4c(cc3I)OCO4
CACTVS 3.341CC(C)NCCCn1c(Cc2cc3OCOc3cc2I)nc4c(N)nc(F)nc14
ACDLabs 10.04Fc1nc2n(c(nc2c(n1)N)Cc3cc4OCOc4cc3I)CCCNC(C)C
Name:2-FLUORO-8-[(6-IODO-1,3-BENZODIOXOL-5-YL)METHYL]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE
ChEMBL: CHEMBL200001
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).