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BioLiP

PDB CCD ID: GJR
Number of entries in BioLiP: 1
Chemical formula: C13 H11 Cl F2 N6 O
InChI: InChI=1S/C13H11ClF2N6O/c14-13-20-11(17)10-12(21-13)22(6-19-10)4-7-3-8(1-2-18-7)23-5-9(15)16/h1-3,6,9H,4-5H2,(H2,17,20,21)
InChIKey: SYPCZSDQCBMLSV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)nc2n(Cc3cc(OCC(F)F)ccn3)cnc12
OpenEye OEToolkits 2.0.7c1cnc(cc1OCC(F)F)Cn2cnc3c2nc(nc3N)Cl
Name:9-[[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]methyl]-2-chloranyl-purin-6-amine
ChEMBL: CHEMBL4757863
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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