BioLiP

PDB

BioLiP

PDB CCD ID:

EHB

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O2 S

InChI:

InChI=1S/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-7,15H,3H2,1-2H3/b12-6-

InChIKey:

GCSZJMUFYOAHFY-SDQBBNPISA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCN1C(Sc2ccc(O)cc12)=CC(C)=O
OpenEye OEToolkits 1.7.0	CCN1c2cc(ccc2SC1=CC(=O)C)O
ACDLabs 12.01	O=C(\C=C2/Sc1ccc(O)cc1N2CC)C
OpenEye OEToolkits 1.7.0	CCN\1c2cc(ccc2S/C1=C\C(=O)C)O
CACTVS 3.370	CCN1\C(Sc2ccc(O)cc12)=C\C(C)=O

Name:

(1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one

ChEMBL:

CHEMBL1232500

ZINC:

ZINC000058626729

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).