BioLiP

PDB

BioLiP

PDB CCD ID:

EAE

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O2 S

InChI:

InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3/b13-7-

InChIKey:

BGVLELSCIHASRV-QPEQYQDCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCN1c2cc(ccc2SC1=CC(=O)C)OC
CACTVS 3.385	CCN1C(Sc2ccc(OC)cc12)=CC(C)=O
OpenEye OEToolkits 2.0.6	CCN\1c2cc(ccc2S/C1=C\C(=O)C)OC
CACTVS 3.385	CCN1/C(Sc2ccc(OC)cc12)=C/C(C)=O

Name:

(1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one

ChEMBL:

CHEMBL408982

ZINC:

ZINC000004793192

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).