BioLiP

PDB

BioLiP

PDB CCD ID:

H5E

Number of entries in BioLiP:

Chemical formula:

C13 H17 N3 O2 S

InChI:

InChI=1S/C13H17N3O2S/c1-12(2,3)8-7-19-9(14-8)6-16-10(17)13(4-5-13)15-11(16)18/h7H,4-6H2,1-3H3,(H,15,18)

InChIKey:

CFOGTQXOCWUQMT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C)c1csc(n1)CN2C(=O)C3(CC3)NC2=O
CACTVS 3.385	CC(C)(C)c1csc(CN2C(=O)NC3(CC3)C2=O)n1

Name:

6-[(4-~{tert}-butyl-1,3-thiazol-2-yl)methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

ZINC:

ZINC000097045849

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).