BioLiP

PDB

BioLiP

PDB CCD ID:

T1D

Number of entries in BioLiP:

Chemical formula:

C15 H14 N2 O4 S

InChI:

InChI=1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)

InChIKey:

IGXKSKWHHHYBFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S3(=O)NC(=O)CN3c2c(OC)ccc(c1ccccc1)c2
CACTVS 3.341	COc1ccc(cc1N2CC(=O)N[S]2(=O)=O)c3ccccc3
OpenEye OEToolkits 1.5.0	COc1ccc(cc1N2CC(=O)NS2(=O)=O)c3ccccc3

Name:

5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE

ChEMBL:

CHEMBL193233

DrugBank:

DB08591

ZINC:

ZINC000006406655

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).