BioLiP

PDB

BioLiP

PDB CCD ID:

A1H5Q

Number of entries in BioLiP:

Chemical formula:

C22 H21 N7 O2 S

InChI:

InChI=1S/C22H21N7O2S/c1-31-21-5-3-16-22(26-21)18(7-9-24-16)29-12-15(27-28-29)6-8-23-11-14-2-4-19-17(10-14)25-20(30)13-32-19/h2-5,7,9-10,12,23H,6,8,11,13H2,1H3,(H,25,30)

InChIKey:

IFTKOVLUZDBNBQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc2c(n1)c(ccn2)n3cc(nn3)CCNCc4ccc5c(c4)NC(=O)CS5
CACTVS 3.385	COc1ccc2nccc(n3cc(CCNCc4ccc5SCC(=O)Nc5c4)nn3)c2n1

Name:

6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)-1,2,3-triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one

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).