BioLiP

PDB

BioLiP

PDB CCD ID:

FXD

Number of entries in BioLiP:

Chemical formula:

C21 H14 Br2 N2 O5

InChI:

InChI=1S/C21H14Br2N2O5/c22-15-10-14(12-24-20(26)16-8-4-5-9-18(16)25(28)29)19(17(23)11-15)30-21(27)13-6-2-1-3-7-13/h1-11H,12H2,(H,24,26)

InChIKey:

TYMXZAAQZPJROA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[N+]([O-])(c1ccccc1C(=O)NCc2c(c(cc(c2)Br)Br)OC(=O)c3ccccc3)=O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]
CACTVS 3.385	[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3

Name:

2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl benzoate

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).