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BioLiP Library

PDB CCD ID: 8TY
Number of entries in BioLiP: 2
Chemical formula: C7 H14 N2 O3 S
InChI: InChI=1S/C7H14N2O3S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-6H2,1-2H3
InChIKey: WGERBPBMMIAXAM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CCN(CC1)S(=O)(=O)C
CACTVS 3.385CC(=O)N1CCN(CC1)[S](C)(=O)=O
ACDLabs 12.01N1(C(C)=O)CCN(CC1)S(C)(=O)=O
Name:1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one
ZINC: ZINC000041864328
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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