BioLiP

PDB

BioLiP

PDB CCD ID:

DZ1

Number of entries in BioLiP:

Chemical formula:

C15 H13 Br2 N O2

InChI:

InChI=1S/C15H13Br2NO2/c1-8-4-3-5-9(2)13(8)15(20)18-10-6-11(16)14(19)12(17)7-10/h3-7,19H,1-2H3,(H,18,20)

InChIKey:

IFECSMFQARKPSU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Brc1cc(cc(Br)c1O)NC(=O)c2c(cccc2C)C
CACTVS 3.341	Cc1cccc(C)c1C(=O)Nc2cc(Br)c(O)c(Br)c2
OpenEye OEToolkits 1.5.0	Cc1cccc(c1C(=O)Nc2cc(c(c(c2)Br)O)Br)C

Name:

N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide

ChEMBL:

CHEMBL489657

DrugBank:

DB07693

ZINC:

ZINC000040949497

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).