BioLiP

PDB

BioLiP

PDB CCD ID:

8VP

Number of entries in BioLiP:

Chemical formula:

C22 H24 N8 O S

InChI:

InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3

InChIKey:

NFTMKHWBOINJGM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1cnc(nc1)N2CCC(CC2)c3nc(cs3)COc4ccc(cc4)n5cnnn5
CACTVS 3.385	CCc1cnc(nc1)N2CCC(CC2)c3scc(COc4ccc(cc4)n5cnnn5)n3

Name:

2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(1,2,3,4-tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;
MBX-2982

ChEMBL:

CHEMBL3260505

DrugBank:

DB12345

ZINC:

ZINC000073069252

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).