BioLiP

PDB

BioLiP

PDB CCD ID:

FXS

Number of entries in BioLiP:

Chemical formula:

C21 H13 Br2 N3 O7

InChI:

InChI=1S/C21H13Br2N3O7/c22-13-9-12(11-24-20(27)14-5-1-3-7-17(14)25(29)30)19(16(23)10-13)33-21(28)15-6-2-4-8-18(15)26(31)32/h1-10H,11H2,(H,24,27)

InChIKey:

LZFWIBPLLYTTGG-UHFFFAOYSA-N

SMILES:

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

Name:

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

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).