BioLiP

PDB

BioLiP

PDB CCD ID:

OPW

Number of entries in BioLiP:

Chemical formula:

C15 H13 N3 O2 S

InChI:

InChI=1S/C15H13N3O2S/c1-9(19)17-11-5-10(7-16-8-11)15-18-13-6-12(20-2)3-4-14(13)21-15/h3-8H,1-2H3,(H,17,19)

InChIKey:

JLUXIHDOQQZMIZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)Nc1cc(cnc1)c2nc3cc(ccc3s2)OC
CACTVS 3.385	COc1ccc2sc(nc2c1)c3cncc(NC(C)=O)c3

Name:

~{N}-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]ethanamide

ChEMBL:

CHEMBL5288595

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).