BioLiP

PDB

BioLiP

PDB CCD ID:

IUK

Number of entries in BioLiP:

Chemical formula:

C22 H23 N3 O3 S

InChI:

InChI=1S/C22H23N3O3S/c1-15-4-10-20(11-5-15)29(27,28)25-21-12-19(9-6-16(21)2)22(26)24-14-18-8-7-17(3)23-13-18/h4-13,25H,14H2,1-3H3,(H,24,26)

InChIKey:

ZKRBQBKMMRYJKN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)Nc2cc(ccc2C)C(=O)NCc3ccc(C)nc3
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)Nc2cc(ccc2C)C(=O)NCc3ccc(nc3)C

Name:

4-methyl-3-[(4-methylphenyl)sulfonylamino]-~{N}-[(6-methylpyridin-3-yl)methyl]benzamide;
Y48

ChEMBL:

CHEMBL5190568

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).