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BioLiP

PDB CCD ID: 9XT
Number of entries in BioLiP: 1
Chemical formula: C16 H15 N7 O
InChI: InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
InChIKey: HQSBCDPYXDGTCL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2
CACTVS 3.385Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
Name:3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
ChEMBL: CHEMBL447664
DrugBank: DB06625
ZINC: ZINC000040863182
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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