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BioLiP

PDB CCD ID: 41D
Number of entries in BioLiP: 1
Chemical formula: C10 H15 N O4 S
InChI: InChI=1S/C10H15NO4S/c12-8-5-10-4-1-2-6-11(10)7-3-9-16(13,14)15/h1-2,4,6,12H,3,5,7-9H2
InChIKey: CBHRQLPSLPQVAZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc[n+](c(c1)CCO)CCCS(=O)(=O)[O-]
CACTVS 3.385OCCc1cccc[n+]1CCC[S]([O-])(=O)=O
ACDLabs 12.01[O-]S(=O)(=O)CCC[n+]1ccccc1CCO
Name:3-[2-(2-hydroxyethyl)pyridinium-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)(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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