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BioLiP

PDB CCD ID: ZUY
Number of entries in BioLiP: 5
Chemical formula: C19 H21 N5 S
InChI: InChI=1S/C19H21N5S/c1-5-6-7-8-24-18-15(17(20)21-11-22-18)23-19(24)25-16-13(3)9-12(2)10-14(16)4/h1,9-11H,6-8H2,2-4H3,(H2,20,21,22)
InChIKey: FFJTXDGAXOSYBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)c(Sc2nc3c(N)ncnc3n2CCCC#C)c(C)c1
ACDLabs 12.01Cc1cc(C)cc(C)c1Sc1nc2c(N)ncnc2n1CCCC#C
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)C)Sc2nc3c(ncnc3n2CCCC#C)N)C
Name:9-(pent-4-yn-1-yl)-8-[(2,4,6-trimethylphenyl)sulfanyl]-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).
  • 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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