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BioLiP

PDB CCD ID: JA0
Number of entries in BioLiP: 2
Chemical formula: C13 H11 Cl F N5
InChI: InChI=1S/C13H11ClFN5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H,16,18,19)
InChIKey: QRWOWCTYTJNZEE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)F)n(cn2)Cc3cccc(c3)Cl
CACTVS 3.385CNc1nc(F)nc2n(Cc3cccc(Cl)c3)cnc12
Name:9-[(3-chlorophenyl)methyl]-2-fluoranyl-~{N}-methyl-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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