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BioLiP

PDB CCD ID: 7XI
Number of entries in BioLiP: 1
Chemical formula: C14 H12 Cl F2 N5 O
InChI: InChI=1S/C14H12ClF2N5O/c15-14-20-12(18)11-13(21-14)22(7-19-11)5-8-2-1-3-9(4-8)23-6-10(16)17/h1-4,7,10H,5-6H2,(H2,18,20,21)
InChIKey: SGWRECBGDPUACK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)nc2n(Cc3cccc(OCC(F)F)c3)cnc12
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCC(F)F)Cn2cnc3c2nc(nc3N)Cl
Name:2-chloro-9-(3-(2,2-difluoroethoxy)benzyl)-9H-purin-6-amine
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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