BioLiP

PDB

BioLiP

PDB CCD ID:

A1BK0

Number of entries in BioLiP:

Chemical formula:

C14 H18 N4 O3 S

InChI:

InChI=1S/C14H18N4O3S/c1-4-18-10(2)8-13(16-18)14(19)15-11-6-5-7-12(9-11)17-22(3,20)21/h5-9,17H,4H2,1-3H3,(H,15,19)

InChIKey:

RNCRRFDHODBLRY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Nc1cccc(NS(C)(=O)=O)c1)c1cc(C)n(CC)n1
OpenEye OEToolkits 3.1.0.0	CCn1c(cc(n1)C(=O)Nc2cccc(c2)NS(=O)(=O)C)C
CACTVS 3.385	CCn1nc(cc1C)C(=O)Nc2cccc(N[S](C)(=O)=O)c2

Name:

1-ethyl-N-[3-(methanesulfonamido)phenyl]-5-methyl-1H-pyrazole-3-carboxamide

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).