BioLiP

PDB

BioLiP

PDB CCD ID:

TKE

Number of entries in BioLiP:

Chemical formula:

C15 H16 I N3 O2 S2

InChI:

InChI=1S/C15H16IN3O2S2/c16-12-3-5-13(6-4-12)19-15(22)18-10-9-11-1-7-14(8-2-11)23(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,22)

InChIKey:

JUSYUNJKOKPYPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCNC(=S)Nc2ccc(cc2)I)S(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(I)cc2)cc1

Name:

1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

ChEMBL:

CHEMBL5083510

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).