BioLiP

PDB

BioLiP

PDB CCD ID:

TN8

Number of entries in BioLiP:

Chemical formula:

C15 H16 I N3 O2 S Se

InChI:

InChI=1S/C15H16IN3O2SSe/c16-12-3-5-13(6-4-12)19-15(23)18-10-9-11-1-7-14(8-2-11)22(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,23)

InChIKey:

FXNHQTUZYHDCOC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCNC(=Nc2ccc(cc2)I)[SeH])S(=O)(=O)N
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCN/C(=N/c2ccc(cc2)I)/[SeH])S(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)c1ccc(CCNC([SeH])=Nc2ccc(I)cc2)cc1

Name:

~{N}'-(4-iodophenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]carbamimidoselenoic acid

ChEMBL:

CHEMBL4214017

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).