BioLiP

PDB

BioLiP

PDB CCD ID:

A1E4O

Number of entries in BioLiP:

Chemical formula:

C11 H9 Br Cl N O3 S

InChI:

InChI=1S/C11H9BrClNO3S/c12-7-4-5(13)3-6-8(14-1-2-15)10(11(16)17)18-9(6)7/h3-4,14-15H,1-2H2,(H,16,17)

InChIKey:

GRAAHUIYJSJKCJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(c2c1c(c(s2)C(=O)O)NCCO)Br)Cl
CACTVS 3.385	OCCNc1c(sc2c(Br)cc(Cl)cc12)C(O)=O

Name:

7-bromanyl-5-chloranyl-3-(2-hydroxyethylamino)-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).