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BioLiP

PDB CCD ID: EX0
Number of entries in BioLiP: 4
Chemical formula: C26 H29 F N8 O
InChI: InChI=1S/C26H29FN8O/c1-3-36-26-31-23(28)22-25(32-26)35(24(30-22)18-8-19(27)11-29-10-18)13-17-6-4-16(5-7-17)12-34-15-20-9-21(34)14-33(20)2/h4-8,10-11,20-21H,3,9,12-15H2,1-2H3,(H2,28,31,32)/t20-,21-/m0/s1
InChIKey: NHZSWKDFGUWVJJ-SFTDATJTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc(cc4)CN5C[C@@H]6C[C@H]5CN6C)N
CACTVS 3.385CCOc1nc(N)c2nc(n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc3)c2n1)c6cncc(F)c6
OpenEye OEToolkits 2.0.7CCOc1nc(c2c(n1)n(c(n2)c3cc(cnc3)F)Cc4ccc(cc4)CN5CC6CC5CN6C)N
CACTVS 3.385CCOc1nc(N)c2nc(n(Cc3ccc(CN4C[CH]5C[CH]4CN5C)cc3)c2n1)c6cncc(F)c6
Name:2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
ChEMBL: CHEMBL5183721
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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