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BioLiP

PDB CCD ID: H5E
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)c1csc(n1)CN2C(=O)C3(CC3)NC2=O
CACTVS 3.385CC(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, Peter L 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).

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