BioLiP

PDB

BioLiP

PDB CCD ID:

VZ1

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 O5 S2

InChI:

InChI=1S/C17H22N4O5S2/c1-12-9-13(2)11-15(10-12)20-17(22)19-7-8-27(23,24)21-14-3-5-16(6-4-14)28(18,25)26/h3-6,9-11,21H,7-8H2,1-2H3,(H2,18,25,26)(H2,19,20,22)

InChIKey:

BZBHIVDNNVDCQT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N)C
CACTVS 3.385	Cc1cc(C)cc(NC(=O)NCC[S](=O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1
ACDLabs 12.01	c2c(NC(NCCS(Nc1ccc(S(=O)(=O)N)cc1)(=O)=O)=O)cc(cc2C)C

Name:

4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide

ChEMBL:

CHEMBL4751791

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).