BioLiP

PDB

BioLiP

PDB CCD ID:

KVA

Number of entries in BioLiP:

Chemical formula:

C11 H5 F2 I2 N O3

InChI:

InChI=1S/C11H5F2I2NO3/c12-5-2-16(3-6(5)13)9-7(14)1-4(11(18)19)10(17)8(9)15/h1-3,17H,(H,18,19)

InChIKey:

FESMMSZGNQNLCH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(I)c(n2cc(F)c(F)c2)c(I)c1O
OpenEye OEToolkits 2.0.7	c1c(c(c(c(c1I)n2cc(c(c2)F)F)I)O)C(=O)O

Name:

4-[3,4-bis(fluoranyl)pyrrol-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).