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BioLiP

PDB CCD ID: 05Z
Number of entries in BioLiP: 3
Chemical formula: C12 H9 Cl N4 S
InChI: InChI=1S/C12H9ClN4S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15,16,17)
InChIKey: CLBBDQGSXQEBIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1nc(SCc2ccccc2)c3[nH]cnc3n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CSc2c3c(nc[nH]3)nc(n2)Cl
Name:6-benzylthio-2-chloropurine;
2-chloranyl-6-phenylmethylsulfanyl-7H-purine
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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