BioLiP

PDB

BioLiP

PDB CCD ID:

9GN

Number of entries in BioLiP:

Chemical formula:

C14 H14 I N O3 S

InChI:

InChI=1S/C14H14INO3S/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h3-6,8,17H,2,7H2,1H3,(H,18,19)

InChIKey:

IUCGBTPKFYQLQH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCSc1cc(c(c(c1n2cccc2)I)O)C(=O)O
CACTVS 3.385	CCCSc1cc(C(O)=O)c(O)c(I)c1n2cccc2

Name:

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

ChEMBL:

CHEMBL4168439

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).