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BioLiP

PDB CCD ID: KH2
Number of entries in BioLiP: 9
Chemical formula: C9 H19 N O3 S
InChI: InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3
InChIKey: DQNQWAVIDNVATL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01[O-]S(=O)(=O)CCC[N+]1(CCCCC1)C
OpenEye OEToolkits 1.7.6C[N+]1(CCCCC1)CCCS(=O)(=O)[O-]
CACTVS 3.370C[N+]1(CCCCC1)CCC[S]([O-])(=O)=O
Name:3-(1-methylpiperidinium-1-yl)propane-1-sulfonate
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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