BioLiP

PDB

BioLiP

PDB CCD ID:

A1IMD

Number of entries in BioLiP:

Chemical formula:

C16 H22 N4 O4 S

InChI:

InChI=1S/C16H22N4O4S/c1-5-16(21)18-14-8-13(24-11-12-9-17-20(4)10-12)6-7-15(14)25(22,23)19(2)3/h6-10H,5,11H2,1-4H3,(H,18,21)

InChIKey:

LQSCXKPWVDQSNE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cc(ccc1S(=O)(=O)N(C)C)OCc2cnn(c2)C
CACTVS 3.385	CCC(=O)Nc1cc(OCc2cnn(C)c2)ccc1[S](=O)(=O)N(C)C

Name:

N-[2-(dimethylsulfamoyl)-5-[(1-methylpyrazol-4-yl)methoxy]phenyl]propanamide

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).