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BioLiP Library

PDB CCD ID: A1AQF
Number of entries in BioLiP: 4
Chemical formula: C5 H7 N O2 S
InChI: InChI=1S/C5H7NO2S/c6-3-5-1-2-9(7,8)4-5/h5H,1-2,4H2/t5-/m0/s1
InChIKey: CHNZCZASRHSRAC-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CS(=O)(=O)CC1C#N
CACTVS 3.385O=[S]1(=O)CC[C@H](C1)C#N
ACDLabs 12.01N#CC1CCS(=O)(=O)C1
CACTVS 3.385O=[S]1(=O)CC[CH](C1)C#N
OpenEye OEToolkits 2.0.7C1CS(=O)(=O)C[C@@H]1C#N
Name:(3S)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile
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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