BioLiP

PDB

BioLiP

PDB CCD ID:

A1E1J

Number of entries in BioLiP:

Chemical formula:

C15 H9 Br Cl N O2 S

InChI:

InChI=1S/C15H9BrClNO2S/c16-11-7-8(17)6-10-12(14(15(19)20)21-13(10)11)18-9-4-2-1-3-5-9/h1-7,18H,(H,19,20)

InChIKey:

OCWRDSJSPCXCEU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1sc2c(Br)cc(Cl)cc2c1Nc3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Nc2c3cc(cc(c3sc2C(=O)O)Br)Cl

Name:

7-bromanyl-5-chloranyl-3-phenylazanyl-1-benzothiophene-2-carboxylic acid

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).