SEQ2FUN

BioLiP

PDB CCD ID: XRP
Number of entries in BioLiP: 2
Chemical formula: C16 H15 N3 S
InChI: InChI=1S/C16H15N3S/c1-13-7-9-14(10-8-13)11-20-16-17-12-19(18-16)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
InChIKey: JAVBFNWBMPZICK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(CSc2ncn(n2)c3ccccc3)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CSc2ncn(n2)c3ccccc3
ACDLabs 12.01c1cccc(c1)n2cnc(n2)SCc3ccc(cc3)C
Name:3-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,4-triazole
ChEMBL: CHEMBL1452107
ZINC: ZINC000002124138
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).