BioLiP

PDB

BioLiP

PDB CCD ID:

HKN

Number of entries in BioLiP:

Chemical formula:

C22 H24 N4 O4 S

InChI:

InChI=1S/C22H24N4O4S/c1-16-24-21(15-26(16)14-17-6-4-3-5-7-17)31(27,28)25-20-12-19(13-23-22(20)29-2)18-8-10-30-11-9-18/h3-8,12-13,15,25H,9-11,14H2,1-2H3

InChIKey:

HEYCQGPIBKDOSR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1nc(cn1Cc2ccccc2)S(=O)(=O)Nc3cc(cnc3OC)C4=CCOCC4
CACTVS 3.385	COc1ncc(cc1N[S](=O)(=O)c2cn(Cc3ccccc3)c(C)n2)C4=CCOCC4

Name:

~{N}-[5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-pyridin-3-yl]-2-methyl-1-(phenylmethyl)imidazole-4-sulfonamide

ChEMBL:

CHEMBL4435246

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).