SEQ2FUN

BioLiP

PDB CCD ID: RHU
Number of entries in BioLiP: 3
Chemical formula: C4 H4 F3 N3 S
InChI: InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
InChIKey: HUZASKHMPBJXJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cn1c(nnc1S)C(F)(F)F
CACTVS 3.385Cn1c(S)nnc1C(F)(F)F
Name:4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiol
ChEMBL: CHEMBL1778133
ZINC: ZINC000006072296
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).