BioLiP

PDB

BioLiP

PDB CCD ID:

9GT

Number of entries in BioLiP:

Chemical formula:

C14 H12 I N O4

InChI:

InChI=1S/C14H12INO4/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h2-6,8,17H,1,7H2,(H,18,19)

InChIKey:

AITKRWKTZZLHEV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C=CCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O
CACTVS 3.385	OC(=O)c1cc(OCC=C)c(n2cccc2)c(I)c1O

Name:

3-iodanyl-2-oxidanyl-5-prop-2-enoxy-4-pyrrol-1-yl-benzoic acid

ChEMBL:

CHEMBL4160123

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).