BioLiP

PDB

BioLiP

PDB CCD ID:

A6N

Number of entries in BioLiP:

Chemical formula:

C15 H16 N4 O3 S

InChI:

InChI=1S/C15H16N4O3S/c16-23(20,21)15-8-6-14(7-9-15)22-11-12-10-19(18-17-12)13-4-2-1-3-5-13/h1-10,20-21H,11,16H2

InChIKey:

CAKKFQLFMKZHOH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1ccc(cc1)n2cc(nn2)COc3ccc(cc3)S(N)(O)O
CACTVS 3.385	N[S](O)(O)c1ccc(OCc2cn(nn2)c3ccccc3)cc1

Name:

4-[[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenoxy]methyl]-1-phenyl-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).