BioLiP

PDB

BioLiP

PDB CCD ID:

WRQ

Number of entries in BioLiP:

Chemical formula:

C9 H15 N5 O7 S2

InChI:

InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)

InChIKey:

CTTHWASMBLQOFR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(OC)nc(NC(=O)N[S](=O)(=O)N(C)[S](C)(=O)=O)n1
ACDLabs 12.01	O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)N(C)S(C)(=O)=O
OpenEye OEToolkits 2.0.7	CN(S(=O)(=O)C)S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC

Name:

N-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-N-methylmethanesulfonamide

ZINC:

ZINC000001532061

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).