BioLiP

PDB

BioLiP

PDB CCD ID:

B9K

Number of entries in BioLiP:

Chemical formula:

C20 H23 N5 O S

InChI:

InChI=1S/C20H23N5OS/c1-14-19(24-20(22-14)27-2)15-7-8-21-18(13-15)23-16-3-5-17(6-4-16)25-9-11-26-12-10-25/h3-8,13H,9-12H2,1-2H3,(H,21,23)(H,22,24)

InChIKey:

IATSSYNKRCFJAY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c([nH]c(n1)SC)c2ccnc(c2)Nc3ccc(cc3)N4CCOCC4
CACTVS 3.385	CSc1[nH]c(c(C)n1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)c2

Name:

4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine

ChEMBL:

CHEMBL5194871

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).