BioLiP

PDB

BioLiP

PDB CCD ID:

9O8

Number of entries in BioLiP:

Chemical formula:

C12 H14 N4 O4 S

InChI:

InChI=1S/C12H14N4O4S/c1-9(17)20-8-12-11(14-16-15-12)7-13-21(18,19)10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3,(H,14,15,16)

InChIKey:

GXBLONJHQVMAJA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)OCc1n[nH]nc1CN[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 2.0.7	CC(=O)OCc1c(n[nH]n1)CNS(=O)(=O)c2ccccc2

Name:

[5-(phenylsulfonylaminomethyl)-2~{H}-1,2,3-triazol-4-yl]methyl ethanoate

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).