SEQ2FUN

BioLiP

PDB CCD ID: 72N
Number of entries in BioLiP: 3
Chemical formula: C12 H13 N3
InChI: InChI=1S/C12H13N3/c1-9-13-14-12(10-7-8-10)15(9)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3
InChIKey: NNSGFXSZQIRXDG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nnc(C2CC2)n1c3ccccc3
OpenEye OEToolkits 2.0.5Cc1nnc(n1c2ccccc2)C3CC3
Name:3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
ZINC: ZINC000584905100
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).