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BioLiP

PDB CCD ID: JYB
Number of entries in BioLiP: 1
Chemical formula: C9 H9 N5
InChI: InChI=1S/C9H9N5/c1-3-6-13-7-8(10)11-5-12-9(7)14(6)4-2/h1,5H,4H2,2H3,(H2,10,11,12)
InChIKey: AZRUGQVPCIZUAB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCn1c(nc2c1ncnc2N)C#C
CACTVS 3.385CCn1c(nc2c(N)ncnc12)C#C
Name:9-ethyl-8-ethynyl-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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