BioLiP

PDB

BioLiP

PDB CCD ID:

YMN

Number of entries in BioLiP:

Chemical formula:

C8 H10 I N3

InChI:

InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)

InChIKey:

PDWUPXJEEYOOTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\NCc1cccc(c1)I
CACTVS 3.385	NC(=N)NCc1cccc(I)c1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)I)CNC(=N)N

Name:

Iobenguane;
1-[(3-iodanylphenyl)methyl]guanidine

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).