BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8N

Number of entries in BioLiP:

Chemical formula:

C16 H13 N3 O S

InChI:

InChI=1S/C16H13N3OS/c20-16(10-2-4-14-15(6-10)21-9-18-14)19-13-3-1-11-7-17-8-12(11)5-13/h1-6,9,17H,7-8H2,(H,19,20)

InChIKey:

WOBUXKXPKQOMFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Nc1ccc2CNCc2c1)c3ccc4ncsc4c3
ACDLabs 14.52	O=C(Nc1cc2CNCc2cc1)c1ccc2ncsc2c1
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1C(=O)Nc3ccc4c(c3)CNC4)scn2

Name:

N-(2,3-dihydro-1H-isoindol-5-yl)-1,3-benzothiazole-6-carboxamide

ChEMBL:

CHEMBL5606142

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).