BioLiP

PDB

BioLiP

PDB CCD ID:

WGH

Number of entries in BioLiP:

Chemical formula:

C17 H11 I3 O3

InChI:

InChI=1S/C17H11I3O3/c1-2-12-15(14-9(18)4-3-5-13(14)23-12)16(21)8-6-10(19)17(22)11(20)7-8/h3-7,22H,2H2,1H3

InChIKey:

CIPAOTDUDSOTHT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1oc2cccc(I)c2c1C(=O)c3cc(I)c(O)c(I)c3
OpenEye OEToolkits 2.0.7	CCc1c(c2c(o1)cccc2I)C(=O)c3cc(c(c(c3)I)O)I

Name:

[3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-4-iodanyl-1-benzofuran-3-yl)methanone

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).