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BioLiP Library

PDB CCD ID: 7ZZ
Number of entries in BioLiP: 1
Chemical formula: C15 H12 Cl F4 N5 O2
InChI: InChI=1S/C15H12ClF4N5O2/c16-14-23-12(21)11-13(24-14)25(6-22-11)4-7-1-8(26-5-10(17)18)3-9(2-7)27-15(19)20/h1-3,6,10,15H,4-5H2,(H2,21,23,24)
InChIKey: DEFIIWXSKZHELC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)cc(OC(F)F)c3)cnc12
OpenEye OEToolkits 2.0.7c1c(cc(cc1OCC(F)F)OC(F)F)Cn2cnc3c2nc(nc3N)Cl
Name:2-chloro-9-(3-(2,2-difluoroethoxy)-5-(difluoromethoxy)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)(download the PDF file).
  • 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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