BioLiP

PDB

BioLiP

PDB CCD ID:

A1HZ5

Number of entries in BioLiP:

Chemical formula:

C15 H11 Cl I N O4

InChI:

InChI=1S/C15H11ClINO4/c16-9-4-5-12(15(20)21)13(6-9)18-14(19)8-22-11-3-1-2-10(17)7-11/h1-7H,8H2,(H,18,19)(H,20,21)

InChIKey:

BLZUECRUYVEGBF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(Cl)cc1NC(=O)COc2cccc(I)c2
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)I)OCC(=O)Nc2cc(ccc2C(=O)O)Cl

Name:

4-chloranyl-2-[2-(3-iodanylphenoxy)ethanoylamino]benzoic 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).