BioLiP

PDB

BioLiP

PDB CCD ID:

4QL

Number of entries in BioLiP:

Chemical formula:

C16 H18 I3 N O5

InChI:

InChI=1S/C16H18I3NO5/c1-2-3-4-5-6-7-8(21)20-14-12(18)9(15(22)23)11(17)10(13(14)19)16(24)25/h2-7H2,1H3,(H,20,21)(H,22,23)(H,24,25)

InChIKey:

STMIUHPXRYKWPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CCCCCCCC(=O)Nc1c(c(c(c(c1I)C(=O)O)I)C(=O)O)I
CACTVS 3.385	CCCCCCCC(=O)Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I

Name:

2,4,6-tris(iodanyl)-5-(octanoylamino)benzene-1,3-dicarboxylic acid

ZINC:

ZINC000584905037

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).