BioLiP

PDB

BioLiP

PDB CCD ID:

5ZO

Number of entries in BioLiP:

Chemical formula:

C18 H15 N O3 S

InChI:

InChI=1S/C18H15NO3S/c1-22-14-8-6-12(7-9-14)10-13(11-17(20)21)18-19-15-4-2-3-5-16(15)23-18/h2-10H,11H2,1H3,(H,20,21)/b13-10+

InChIKey:

SONSOTYJHQIJQV-JLHYYAGUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)\C=C(/CC(O)=O)c2sc3ccccc3n2
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)/C=C(\CC(=O)O)/c2nc3ccccc3s2
CACTVS 3.385	COc1ccc(cc1)C=C(CC(O)=O)c2sc3ccccc3n2
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)C=C(CC(=O)O)c2nc3ccccc3s2

Name:

(~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid

ChEMBL:

CHEMBL4861582

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).