BioLiP

PDB

BioLiP

PDB CCD ID:

0MN

Number of entries in BioLiP:

Chemical formula:

C22 H18 N2 O3 S

InChI:

InChI=1S/C22H18N2O3S/c1-26-17-5-4-6-18(13-17)27-14-21(25)23-16-11-9-15(10-12-16)22-24-19-7-2-3-8-20(19)28-22/h2-13H,14H2,1H3,(H,23,25)

InChIKey:

FYJKPCFYYJGKDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1cccc(c1)OCC(=O)Nc2ccc(cc2)c3nc4ccccc4s3
CACTVS 3.370	COc1cccc(OCC(=O)Nc2ccc(cc2)c3sc4ccccc4n3)c1
ACDLabs 12.01	O=C(Nc3ccc(c1nc2ccccc2s1)cc3)COc4cccc(OC)c4

Name:

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide

ChEMBL:

CHEMBL2164318

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).