BioLiP

PDB

BioLiP

PDB CCD ID:

8VB

Number of entries in BioLiP:

Chemical formula:

C22 H16 I N O6 S

InChI:

InChI=1S/C22H16INO6S/c23-14-5-2-4-13(11-14)19(25)17-7-8-18(31-17)20(26)24-15-6-1-3-12(9-15)10-16(21(27)28)22(29)30/h1-9,11,16H,10H2,(H,24,26)(H,27,28)(H,29,30)

InChIKey:

YFWFBHQNVREQSD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C(Cc1cccc(NC(=O)c2sc(cc2)C(=O)c3cccc(I)c3)c1)C(O)=O
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)NC(=O)c2ccc(s2)C(=O)c3cccc(c3)I)CC(C(=O)O)C(=O)O

Name:

2-[[3-[[5-(3-iodanylphenyl)carbonylthiophen-2-yl]carbonylamino]phenyl]methyl]propanedioic acid;
JES107;
polotyrin

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).