BioLiP

PDB

BioLiP

PDB CCD ID:

YN6

Number of entries in BioLiP:

Chemical formula:

C12 H12 N4 O3 S

InChI:

InChI=1S/C12H12N4O3S/c13-12(18)8-4-5-16(8)10(17)6-19-9-3-1-2-7-11(9)15-20-14-7/h1-3,8H,4-6H2,(H2,13,18)

InChIKey:

QZQZTDCEGPSUMN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCN1C(=O)COc2cccc3nsnc23
CACTVS 3.385	NC(=O)[C@@H]1CCN1C(=O)COc2cccc3nsnc23
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)OCC(=O)N3CCC3C(=O)N)nsn2
ACDLabs 12.01	NC(=O)C1CCN1C(=O)COc1cccc2nsnc12
OpenEye OEToolkits 2.0.7	c1cc2c(c(c1)OCC(=O)N3CC[C@H]3C(=O)N)nsn2

Name:

(2R)-1-{[(2,1,3-benzothiadiazol-4-yl)oxy]acetyl}azetidine-2-carboxamide

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).