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BioLiP Library

PDB CCD ID: 80D
Number of entries in BioLiP: 1
Chemical formula: C19 H15 Cl F2 N6 O
InChI: InChI=1S/C19H15ClF2N6O/c20-19-26-17(23)16-18(27-19)28(10-25-16)8-11-5-13(12-1-3-24-4-2-12)7-14(6-11)29-9-15(21)22/h1-7,10,15H,8-9H2,(H2,23,26,27)
InChIKey: WQJJOKCRYDFRJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)cc(c3)c4ccncc4)cnc12
OpenEye OEToolkits 2.0.7c1cnccc1c2cc(cc(c2)OCC(F)F)Cn3cnc4c3nc(nc4N)Cl
Name:2-chloro-9-(3-(2,2-difluoroethoxy)-5-(pyridin-4-yl)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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