SEQ2FUN

BioLiP

PDB CCD ID: K4O
Number of entries in BioLiP: 2
Chemical formula: C13 H12 F N5
InChI: InChI=1S/C13H12FN5/c1-9-6-12(19-13(18-9)16-8-17-19)15-7-10-4-2-3-5-11(10)14/h2-6,8,15H,7H2,1H3
InChIKey: VHJBRIUYFBUFEX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(NCc2ccccc2F)n3ncnc3n1
OpenEye OEToolkits 2.0.7Cc1cc(n2c(n1)ncn2)NCc3ccccc3F
Name:~{N}-[(2-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
ZINC: ZINC000001368932
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).