BioLiP

PDB

BioLiP

PDB CCD ID:

A1IH3

Number of entries in BioLiP:

Chemical formula:

C5 H5 I N2 O2 S

InChI:

InChI=1S/C5H5IN2O2S/c1-11(9,10)5-7-2-4(6)3-8-5/h2-3H,1H3

InChIKey:

HFGWJMJTMDNNIT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)c1ncc(I)cn1
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ncc(cn1)I

Name:

5-iodanyl-2-methylsulfonyl-pyrimidine

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).