BioLiP

PDB

BioLiP

PDB CCD ID:

9GQ

Number of entries in BioLiP:

Chemical formula:

C15 H16 I N O4

InChI:

InChI=1S/C15H16INO4/c1-2-3-8-21-11-9-10(15(19)20)14(18)12(16)13(11)17-6-4-5-7-17/h4-7,9,18H,2-3,8H2,1H3,(H,19,20)

InChIKey:

JDSAVJOLSIWVGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O
CACTVS 3.385	CCCCOc1cc(C(O)=O)c(O)c(I)c1n2cccc2

Name:

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

ChEMBL:

CHEMBL4164612

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).