SEQ2FUN

BioLiP

PDB CCD ID: W8C
Number of entries in BioLiP: 1
Chemical formula: C12 H13 N3 O S
InChI: InChI=1S/C12H13N3OS/c1-2-8-15-11(13-14-12(15)17)16-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,17)
InChIKey: HQHVIDWGWBKEJO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C=CCn1c(S)nnc1OCc1ccccc1
CACTVS 3.385Sc1nnc(OCc2ccccc2)n1CC=C
OpenEye OEToolkits 2.0.7C=CCn1c(nnc1S)OCc2ccccc2
Name:5-(benzyloxy)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
ChEMBL: CHEMBL1439031
ZINC: ZINC000006492917
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).