SEQ2FUN

BioLiP

PDB CCD ID: JH5
Number of entries in BioLiP: 3
Chemical formula: C16 H17 N4
InChI: InChI=1S/C16H17N4/c1-3-7-15(8-4-1)11-17-20-13-18-19(14-20)12-16-9-5-2-6-10-16/h1-10,13-14,17H,11-12H2/q+1
InChIKey: FPCLJFAEMFICTP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c[n+](cn1Cc2ccccc2)NCc3ccccc3
CACTVS 3.385C(N[n+]1cnn(Cc2ccccc2)c1)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CN[n+]2cnn(c2)Cc3ccccc3
Name:1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium
ZINC: ZINC000000242786
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).