BioLiP

PDB

BioLiP

PDB CCD ID:

A1IGD

Number of entries in BioLiP:

Chemical formula:

C6 H3 I N2 O4

InChI:

InChI=1S/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

InChIKey:

FXMKXMJLXRTQSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])I
CACTVS 3.385	[O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O

Name:

2,4-dinitroiodobenzene;
1-iodanyl-2,4-dinitro-benzene

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).