BioLiP

PDB

BioLiP

PDB CCD ID:

9GH

Number of entries in BioLiP:

Chemical formula:

C16 H16 I N3 O3 S

InChI:

InChI=1S/C16H16IN3O3S/c1-3-19(4-2)16-18-11-9(15(22)23)13(21)10(17)12(14(11)24-16)20-7-5-6-8-20/h5-8,21H,3-4H2,1-2H3,(H,22,23)

InChIKey:

SEBJATZOIHUGAU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCN(CC)c1nc2c(c(c(c(c2s1)n3cccc3)I)O)C(=O)O
CACTVS 3.385	CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3

Name:

2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid

ChEMBL:

CHEMBL4162051

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).