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BioLiP

PDB CCD ID: 5RX
Number of entries in BioLiP: 3
Chemical formula: C12 H10 Cl N5 O S
InChI: InChI=1S/C12H10ClN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
InChIKey: MVZVAYOBERRXEC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2[nH]c(SCc3ccc(Cl)cc3)nc2C(=O)N1
OpenEye OEToolkits 2.0.4c1cc(ccc1CSc2[nH]c3c(n2)C(=O)NC(=N3)N)Cl
Name:2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one
ChEMBL: CHEMBL276808
ZINC: ZINC000004133984
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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