BioLiP

PDB

BioLiP

PDB CCD ID:

RJB

Number of entries in BioLiP:

Chemical formula:

C20 H18 N2 O3 S

InChI:

InChI=1S/C20H18N2O3S/c23-18(24)11-20(9-13-5-1-2-6-14(13)10-20)19(25)21-12-17-22-15-7-3-4-8-16(15)26-17/h1-8H,9-12H2,(H,21,25)(H,23,24)

InChIKey:

OYMIHDNBNWVHIU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CC1(Cc2ccccc2C1)C(=O)NCc3sc4ccccc4n3
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CC(C2)(CC(=O)O)C(=O)NCc3nc4ccccc4s3

Name:

2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-1,3-dihydroinden-2-yl]ethanoic acid

ChEMBL:

CHEMBL4776002

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).