BioLiP

PDB

BioLiP

PDB CCD ID:

RWH

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O3 S

InChI:

InChI=1S/C16H19N3O3S/c1-19(11-10-13-6-3-2-4-7-13)16(20)18-14-8-5-9-15(12-14)23(17,21)22/h2-9,12H,10-11H2,1H3,(H,18,20)(H2,17,21,22)

InChIKey:

ODXMSWVMIFFZON-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CCc1ccccc1)C(=O)Nc2cccc(c2)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7	CN(CCc1ccccc1)C(=O)Nc2cccc(c2)S(=O)(=O)N

Name:

3-(3-methyl-3-phenethylureido)benzenesulfonamide;
1-methyl-1-(2-phenylethyl)-3-(3-sulfamoylphenyl)urea

ChEMBL:

CHEMBL5086638

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).