BioLiP

PDB

BioLiP

PDB CCD ID:

9GK

Number of entries in BioLiP:

Chemical formula:

C19 H16 I N O4

InChI:

InChI=1S/C19H16INO4/c20-16-17(21-9-4-5-10-21)15(12-14(18(16)22)19(23)24)25-11-8-13-6-2-1-3-7-13/h1-7,9-10,12,22H,8,11H2,(H,23,24)

InChIKey:

SLRGCKWWQXFSSN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CCOc2cc(c(c(c2n3cccc3)I)O)C(=O)O
CACTVS 3.385	OC(=O)c1cc(OCCc2ccccc2)c(n3cccc3)c(I)c1O

Name:

3-iodanyl-2-oxidanyl-5-(2-phenylethoxy)-4-pyrrol-1-yl-benzoic acid

ChEMBL:

CHEMBL4171798

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).