BioLiP

PDB

BioLiP

PDB CCD ID:

WSJ

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O3 S

InChI:

InChI=1S/C12H15N3O3S/c1-9-11(13-19(3,17)18)12(16)15(14(9)2)10-7-5-4-6-8-10/h4-8,13H,1-3H3

InChIKey:

BDOBGHXBYQIIGP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)N(N1C)c2ccccc2)NS(=O)(=O)C
ACDLabs 12.01	N1(C(C)=C(NS(=O)(=O)C)C(N1c2ccccc2)=O)C
CACTVS 3.385	CN1N(C(=O)C(=C1C)N[S](C)(=O)=O)c2ccccc2

Name:

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methanesulfonamide

ChEMBL:

CHEMBL1525092

ZINC:

ZINC000000340466

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).