BioLiP

PDB

BioLiP

PDB CCD ID:

FY7

Number of entries in BioLiP:

Chemical formula:

C22 H13 Br2 N3 O5

InChI:

InChI=1S/C22H13Br2N3O5/c23-15-9-14(12-26-21(28)17-7-3-4-8-19(17)27(30)31)20(18(24)10-15)32-22(29)16-6-2-1-5-13(16)11-25/h1-10H,12H2,(H,26,28)

InChIKey:

PYKOCDMESJAHAB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	[O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3C#N
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C#N)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]
ACDLabs 12.01	c1cc(c(cc1)C#N)C(=O)Oc2c(cc(cc2CNC(c3c(cccc3)[N+](=O)[O-])=O)Br)Br

Name:

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

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).