BioLiP

PDB

BioLiP

PDB CCD ID:

GQW

Number of entries in BioLiP:

Chemical formula:

C16 H11 Cl N2 O3 S

InChI:

InChI=1S/C16H11ClN2O3S/c17-12-5-4-10(15(20)19-22)8-13(12)18-16(21)11-3-1-2-9-6-7-23-14(9)11/h1-8,22H,(H,18,21)(H,19,20)

InChIKey:

FRUVCGVXUWSDQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2ccsc2c(c1)C(=O)Nc3cc(ccc3Cl)C(=O)NO
CACTVS 3.385	ONC(=O)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1

Name:

~{N}-[2-chloranyl-5-(oxidanylcarbamoyl)phenyl]-1-benzothiophene-7-carboxamide

ChEMBL:

CHEMBL4160522

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).