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BioLiP

PDB CCD ID: VWV
Number of entries in BioLiP: 2
Chemical formula: C8 H15 N O4 S
InChI: InChI=1S/C8H15NO4S/c1-2-13-8(10)7-9-3-5-14(11,12)6-4-9/h2-7H2,1H3
InChIKey: KWVBKMSCALADDC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)CN1CC[S](=O)(=O)CC1
ACDLabs 12.01N1(CC(OCC)=O)CCS(CC1)(=O)=O
OpenEye OEToolkits 2.0.7CCOC(=O)CN1CCS(=O)(=O)CC1
Name:ethyl (1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)acetate
ChEMBL: CHEMBL1308529
ZINC: ZINC000034785075
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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