SEQ2FUN

BioLiP

PDB CCD ID: 2RD
Number of entries in BioLiP: 1
Chemical formula: C15 H27 N3 O2 S
InChI: InChI=1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)
InChIKey: IEZPFPQAXAREGM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCCSc1[nH]nnc1C(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCSc1c(nn[nH]1)C(=O)O
ACDLabs 10.04O=C(O)c1nnnc1SCCCCCCCCCCCC
Name:5-(dodecylthio)-1H-1,2,3-triazole-4-carboxylic acid;
4-carboxy-5-dodecylsulfanyl-1,2,3-triazole
ChEMBL: CHEMBL1229989
DrugBank: DB06979
ZINC: ZINC000016052525
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).