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BioLiP

PDB CCD ID: LIE
Number of entries in BioLiP: 1
Chemical formula: C20 H16 F3 N5 O
InChI: InChI=1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)
InChIKey: OGWSGDLIXOEZJG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)n1c(Nc2ccccc2F)nc3cnc(Oc4c(F)cccc4F)nc13
ACDLabs 10.04Fc4cccc(F)c4Oc1ncc2nc(n(c2n1)C(C)C)Nc3ccccc3F
OpenEye OEToolkits 1.5.0CC(C)n1c2c(cnc(n2)Oc3c(cccc3F)F)nc1Nc4ccccc4F
Name:2-(2,6-DIFLUOROPHENOXY)-N-(2-FLUOROPHENYL)-9-ISOPROPYL-9H-PURIN-8-AMINE
ChEMBL: CHEMBL380373
DrugBank: DB08097
ZINC: ZINC000016052083
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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