BioLiP

PDB

BioLiP

PDB CCD ID:

FXJ

Number of entries in BioLiP:

Chemical formula:

C22 H16 Br2 N2 O6

InChI:

InChI=1S/C22H16Br2N2O6/c1-31-16-8-6-13(7-9-16)22(28)32-20-14(10-15(23)11-18(20)24)12-25-21(27)17-4-2-3-5-19(17)26(29)30/h2-11H,12H2,1H3,(H,25,27)

InChIKey:

ROLCPHUGRGJKFB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O
OpenEye OEToolkits 2.0.6	COc1ccc(cc1)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]
ACDLabs 12.01	c2(Br)cc(cc(CNC(c1ccccc1[N+]([O-])=O)=O)c2OC(c3ccc(cc3)OC)=O)Br

Name:

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

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).