BioLiP

PDB

BioLiP

PDB CCD ID:

A1JLP

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O S

InChI:

InChI=1S/C11H13NOS/c1-9(13)12-6-7-14-11-5-3-2-4-10(11)8-12/h2-5H,6-8H2,1H3

InChIKey:

UREQFTSPNGUYSJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC(=O)N1CCSc2ccccc2C1

Name:

1-(3,5-dihydro-2~{H}-1,4-benzothiazepin-4-yl)ethanone

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).