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BioLiP

PDB CCD ID: 52R
Number of entries in BioLiP: 1
Chemical formula: C19 H19 F N8 O
InChI: InChI=1S/C19H19FN8O/c1-26-7-5-17(25-26)27(2)15-10-22-19(28-11-23-24-18(15)28)21-9-13-12-6-8-29-16(12)4-3-14(13)20/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,21,22)
InChIKey: BNBASDDWNLWQCH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1ccc(n1)N(C)c2cnc(n3c2nnc3)NCc4c(ccc5c4CCO5)F
CACTVS 3.385Cn1ccc(n1)N(C)c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25
Name:N5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
ChEMBL: CHEMBL4860329
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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