SEQ2FUN

BioLiP

PDB CCD ID: 39R
Number of entries in BioLiP: 1
Chemical formula: C14 H12 N4
InChI: InChI=1S/C14H12N4/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,15H2,(H,16,17,18)
InChIKey: KANPBCGVSTVENC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1cccc(c1)c2[nH]c(nn2)c3ccccc3
ACDLabs 12.01n2nc(c1cc(ccc1)N)nc2c3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2[nH]c(nn2)c3cccc(c3)N
Name:3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline
ChEMBL: CHEMBL3356574
ZINC: ZINC000026508125
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).