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BioLiP

PDB CCD ID: MBW
Number of entries in BioLiP: 2
Chemical formula: C18 H20 N8 O2
InChI: InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)
InChIKey: XISVSTPEXYIKJL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2ncnn2cc1Nc3ncc4c(n3)N(C(=O)N4C)C5CCOCC5
CACTVS 3.385CN1C(=O)N(C2CCOCC2)c3nc(Nc4cn5ncnc5cc4C)ncc13
Name:7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
ChEMBL: CHEMBL4439259
DrugBank: DB16834
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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