BioLiP

PDB

BioLiP

PDB CCD ID:

NL5

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O3 S

InChI:

InChI=1S/C14H19N3O3S/c1-11(2)20-10-14-13(15-17-16-14)8-9-21(18,19)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,15,16,17)

InChIKey:

QGLCFUDQEUYWSD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)OCc1c(nn[nH]1)CCS(=O)(=O)c2ccccc2
CACTVS 3.385	CC(C)OCc1[nH]nnc1CC[S](=O)(=O)c2ccccc2

Name:

4-[2-(phenylsulfonyl)ethyl]-5-(propan-2-yloxymethyl)-1~{H}-1,2,3-triazole

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).