BioLiP

PDB

BioLiP

PDB CCD ID:

KV0

Number of entries in BioLiP:

Chemical formula:

C11 H6 F I2 N O3

InChI:

InChI=1S/C11H6FI2NO3/c12-5-1-2-15(4-5)9-7(13)3-6(11(17)18)10(16)8(9)14/h1-4,16H,(H,17,18)

InChIKey:

TWCNCDUFQCXOKF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cn(cc1F)c2c(cc(c(c2I)O)C(=O)O)I
CACTVS 3.385	OC(=O)c1cc(I)c(n2ccc(F)c2)c(I)c1O

Name:

4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid

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).