BioLiP

PDB

BioLiP

PDB CCD ID:

2WK

Number of entries in BioLiP:

Chemical formula:

C16 H15 N3 O3 S

InChI:

InChI=1S/C16H15N3O3S/c1-9(20)18-16-19-12-5-4-10(7-14(12)23-16)11-6-13(21-2)15(22-3)17-8-11/h4-8H,1-3H3,(H,18,19,20)

InChIKey:

LDXCGIQCCYUSHC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(=O)Nc1nc2ccc(cc2s1)c3cc(c(nc3)OC)OC
ACDLabs 12.01	O=C(Nc1nc2ccc(cc2s1)c3cc(OC)c(OC)nc3)C
CACTVS 3.385	COc1cc(cnc1OC)c2ccc3nc(NC(C)=O)sc3c2

Name:

N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide

ChEMBL:

CHEMBL3356889

ZINC:

ZINC000098208338

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).