BioLiP

PDB

BioLiP

PDB CCD ID:

MB7

Number of entries in BioLiP:

Chemical formula:

C13 H14 N4 O5 S2

InChI:

InChI=1S/C13H14N4O5S2/c1-9-2-5-11(6-3-9)24(21,22)17-13(18)16-10-4-7-12(15-8-10)23(14,19)20/h2-8H,1H3,(H2,14,19,20)(H2,16,17,18)

InChIKey:

PBRJWJGMKVRIRK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(cc1)C)cc2)N
CACTVS 3.370	Cc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2ccc(nc2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ccc(nc2)S(=O)(=O)N

Name:

5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide

ChEMBL:

CHEMBL3099282

ZINC:

ZINC000098209168

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).