BioLiP

PDB

BioLiP

PDB CCD ID:

9VZ

Number of entries in BioLiP:

Chemical formula:

C11 H15 N O2 S

InChI:

InChI=1S/C11H15NO2S/c1-3-14-11(13)8-4-5-9-10(6-8)15-7(2)12-9/h8H,3-6H2,1-2H3/t8-/m1/s1

InChIKey:

FCNBWQFEVMWBAH-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOC(=O)C1CCc2c(sc(n2)C)C1
CACTVS 3.385	CCOC(=O)[C@@H]1CCc2nc(C)sc2C1
CACTVS 3.385	CCOC(=O)[CH]1CCc2nc(C)sc2C1
OpenEye OEToolkits 2.0.6	CCOC(=O)[C@@H]1CCc2c(sc(n2)C)C1

Name:

ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate

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).