BioLiP

PDB

BioLiP

PDB CCD ID:

DZ3

Number of entries in BioLiP:

Chemical formula:

C15 H13 Br2 N O3

InChI:

InChI=1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)

InChIKey:

HHFKUQZPNITQLU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cc(cc(c1O)C)C(=O)Nc2cc(c(c(c2)Br)O)Br
CACTVS 3.341	Cc1cc(cc(C)c1O)C(=O)Nc2cc(Br)c(O)c(Br)c2
ACDLabs 10.04	Brc1cc(cc(Br)c1O)NC(=O)c2cc(c(O)c(c2)C)C

Name:

N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide

ChEMBL:

CHEMBL453137

DrugBank:

DB07695

ZINC:

ZINC000040845789

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).