BioLiP

PDB

BioLiP

PDB CCD ID:

BQB

Number of entries in BioLiP:

Chemical formula:

C13 H8 I N3 O5

InChI:

InChI=1S/C13H8IN3O5/c14-11-6-8(5-10(12(11)18)13(19)20)16-15-7-1-3-9(4-2-7)17(21)22/h1-6,18H,(H,19,20)/b16-15+

InChIKey:

GBJFASRAKIVVBQ-FOCLMDBBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1N=Nc2cc(c(c(c2)I)O)C(=O)O)[N+](=O)[O-]
OpenEye OEToolkits 2.0.6	c1cc(ccc1/N=N/c2cc(c(c(c2)I)O)C(=O)O)[N+](=O)[O-]
CACTVS 3.385	OC(=O)c1cc(cc(I)c1O)N=Nc2ccc(cc2)[N+]([O-])=O

Name:

5-(4-nitrophenylazo)-3-iodosalicylic acid

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).