BioLiP

PDB

BioLiP

PDB CCD ID:

8XY

Number of entries in BioLiP:

Chemical formula:

C17 H11 Br N2 O S

InChI:

InChI=1S/C17H11BrN2OS/c18-11-5-4-10-8-16(22-15(10)9-11)17(21)20-14-3-1-2-13-12(14)6-7-19-13/h1-9,19H,(H,20,21)

InChIKey:

REBSMDZUSJUELV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4c3cc(C(Nc1cccc2nccc12)=O)sc3cc(Br)c4
CACTVS 3.385	Brc1ccc2cc(sc2c1)C(=O)Nc3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.6	c1cc2c(cc[nH]2)c(c1)NC(=O)c3cc4ccc(cc4s3)Br

Name:

6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide

ChEMBL:

CHEMBL4555677

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).