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BioLiP Library

PDB CCD ID: 5U9
Number of entries in BioLiP: 1
Chemical formula: C9 H12 N3 O2 S
InChI: InChI=1S/C9H11N3O2S/c1-5(13)7-4-15-9(11-7)12-8(14)6-2-10-3-6/h4,6,10H,2-3H2,1H3,(H,11,12,14)/p+1
InChIKey: HHOKILYJEJQQMO-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)c1csc(NC(=O)C2C[NH2+]C2)n1
OpenEye OEToolkits 2.0.4CC(=O)c1csc(n1)NC(=O)C2C[NH2+]C2
Name:~{N}-(4-ethanoyl-1,3-thiazol-2-yl)azetidin-1-ium-3-carboxamide
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)(download the PDF file).
  • 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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