BioLiP

PDB

BioLiP

PDB CCD ID:

WGJ

Number of entries in BioLiP:

Chemical formula:

C17 H10 Cl2 I2 O3

InChI:

InChI=1S/C17H10Cl2I2O3/c1-2-12-14(13-8(18)3-4-9(19)17(13)24-12)15(22)7-5-10(20)16(23)11(21)6-7/h3-6,23H,2H2,1H3

InChIKey:

IRLOWOFOTVYBRR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1oc2c(Cl)ccc(Cl)c2c1C(=O)c3cc(I)c(O)c(I)c3
OpenEye OEToolkits 2.0.7	CCc1c(c2c(ccc(c2o1)Cl)Cl)C(=O)c3cc(c(c(c3)I)O)I

Name:

[4,7-bis(chloranyl)-2-ethyl-1-benzofuran-3-yl]-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]methanone

ChEMBL:

CHEMBL5573622

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).