BioLiP

PDB

BioLiP

PDB CCD ID:

WP8

Number of entries in BioLiP:

Chemical formula:

C12 H14 Cl N3 O2 S

InChI:

InChI=1S/C12H14ClN3O2S/c1-8-7-11(9(2)6-10(8)13)19(17,18)15-12-4-5-14-16(12)3/h4-7,15H,1-3H3

InChIKey:

ZWMLTZRACFJOBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(Nc1ccnn1C)c1cc(C)c(Cl)cc1C
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1Cl)C)S(=O)(=O)Nc2ccnn2C
CACTVS 3.385	Cn1nccc1N[S](=O)(=O)c2cc(C)c(Cl)cc2C

Name:

4-chloro-2,5-dimethyl-N-(1-methyl-1H-pyrazol-5-yl)benzene-1-sulfonamide

ZINC:

ZINC000000116706

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).