BioLiP

PDB

BioLiP

PDB CCD ID:

535

Number of entries in BioLiP:

Chemical formula:

C9 H10 N2 O2 S

InChI:

InChI=1S/C9H10N2O2S/c1-3-13-8(12)7-6(2)11-5-4-10-9(11)14-7/h4-5H,3H2,1-2H3

InChIKey:

LBBSFTFSJPJBTL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CCOC(=O)c1sc2nccn2c1C
ACDLabs 11.02	O=C(OCC)c1sc2nccn2c1C
OpenEye OEToolkits 1.7.0	CCOC(=O)c1c(n2ccnc2s1)C

Name:

ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate;
ethyl 3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate

ZINC:

ZINC000034369649

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).