SEQ2FUN

BioLiP

PDB CCD ID: 5OT
Number of entries in BioLiP: 1
Chemical formula: C13 H12 I N3 O2 S2
InChI: InChI=1S/C13H12IN3O2S2/c14-9-2-1-3-11(8-9)17-13(20)16-10-4-6-12(7-5-10)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)
InChIKey: JXJJQOHWSVYHLS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)I)NC(=S)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1
Name:1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea
ChEMBL: CHEMBL3759678
ZINC: ZINC000584904797
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).