SEQ2FUN

BioLiP

PDB CCD ID: A1IL3
Number of entries in BioLiP: 2
Chemical formula: C13 H13 N5 O2
InChI: InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)
InChIKey: REZGGXNDEMKIQB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCOc1ccccc1C2=NC(=O)c3nn[nH]c3N2
OpenEye OEToolkits 2.0.7CCCOc1ccccc1C2=NC(=O)c3c([nH]nn3)N2
Name:5-(2-propoxyphenyl)-3,4-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
ChEMBL: CHEMBL28079
DrugBank: DB20746
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).