BioLiP

PDB

BioLiP

PDB CCD ID:

98T

Number of entries in BioLiP:

Chemical formula:

C8 H7 I O3

InChI:

InChI=1S/C8H7IO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3

InChIKey:

PXNOLLHARLSLHY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1ccc(O)c(I)c1
OpenEye OEToolkits 2.0.6	COC(=O)c1ccc(c(c1)I)O

Name:

methyl 3-iodanyl-4-oxidanyl-benzoate

ZINC:

ZINC000002548331

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).