BioLiP

PDB

BioLiP

PDB CCD ID:

A1EGA

Number of entries in BioLiP:

Chemical formula:

C17 H19 F3 N4 O3 S

InChI:

InChI=1S/C17H19F3N4O3S/c1-23-14(11-15(22-23)17(18,19)20)16(25)21-12-5-7-13(8-6-12)28(26,27)24-9-3-2-4-10-24/h5-8,11H,2-4,9-10H2,1H3,(H,21,25)

InChIKey:

OJDLQNVQEAZKSL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(cc(n1)C(F)(F)F)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3
CACTVS 3.385	Cn1nc(cc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCCC3)C(F)(F)F

Name:

2-methyl-~{N}-(4-piperidin-1-ylsulfonylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

ChEMBL:

CHEMBL251343

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).