BioLiP

PDB

BioLiP

PDB CCD ID:

K52

Number of entries in BioLiP:

Chemical formula:

C21 H22 N4 O4 S

InChI:

InChI=1S/C21H22N4O4S/c1-14(16-9-11-18(12-10-16)30(28,29)24-15(2)26)22-21(27)20-13-19(23-25(20)3)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,22,27)(H,24,26)/t14-/m1/s1

InChIKey:

ALORMMGXOAQIFS-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)[S](=O)(=O)NC(C)=O
OpenEye OEToolkits 2.0.7	CC(c1ccc(cc1)S(=O)(=O)NC(=O)C)NC(=O)c2cc(nn2C)c3ccccc3
OpenEye OEToolkits 2.0.7	C[C@H](c1ccc(cc1)S(=O)(=O)NC(=O)C)NC(=O)c2cc(nn2C)c3ccccc3
CACTVS 3.385	C[C@@H](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)[S](=O)(=O)NC(C)=O

Name:

~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide

ChEMBL:

CHEMBL4588817

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).