BioLiP

PDB

BioLiP

PDB CCD ID:

R09

Number of entries in BioLiP:

Chemical formula:

C28 H25 N3 O3 S

InChI:

InChI=1S/C28H25N3O3S/c1-18-15-24(35(4,32)33)9-10-25(18)28-30-26(19-11-13-29-14-12-19)27(31(28)2)22-6-5-21-17-23(34-3)8-7-20(21)16-22/h5-17H,1-4H3

InChIKey:

ZDSNJSQTPLXCSG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2cc(ccc2c1)c3n(C)c(nc3c4ccncc4)c5ccc(cc5C)[S](C)(=O)=O
OpenEye OEToolkits 1.7.6	Cc1cc(ccc1c2nc(c(n2C)c3ccc4cc(ccc4c3)OC)c5ccncc5)S(=O)(=O)C
ACDLabs 12.01	O=S(=O)(c5cc(c(c3nc(c(c2cc1ccc(OC)cc1cc2)n3C)c4ccncc4)cc5)C)C

Name:

4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine

ChEMBL:

CHEMBL237571

ZINC:

ZINC000028823774

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).