SEQ2FUN

BioLiP

PDB CCD ID: 64Q
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N5
InChI: InChI=1S/C13H13N5/c1-9-5-3-4-6-11(9)16-12-7-10(2)15-13-17-14-8-18(12)13/h3-8,16H,1-2H3
InChIKey: PKRDHUFEVOSQIB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(Nc2ccccc2C)n3cnnc3n1
ACDLabs 12.01c3c(c(Nc1cc(C)nc2n1cnn2)ccc3)C
OpenEye OEToolkits 2.0.4Cc1ccccc1Nc2cc(nc3n2cnn3)C
Name:7-methyl-N-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
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).