BioLiP

PDB

BioLiP

PDB CCD ID:

VYY

Number of entries in BioLiP:

Chemical formula:

C16 H20 N4 O5 S2

InChI:

InChI=1S/C16H20N4O5S2/c1-12-2-4-13(5-3-12)19-16(21)18-10-11-26(22,23)20-14-6-8-15(9-7-14)27(17,24)25/h2-9,20H,10-11H2,1H3,(H2,17,24,25)(H2,18,19,21)

InChIKey:

YDAOBULQBPBUCA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N
ACDLabs 12.01	N(C(NCCS(Nc1ccc(S(=O)(=O)N)cc1)(=O)=O)=O)c2ccc(C)cc2
CACTVS 3.385	Cc1ccc(NC(=O)NCC[S](=O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)cc1

Name:

4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide

ChEMBL:

CHEMBL4746869

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).