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BioLiP

PDB CCD ID: ZWI
Number of entries in BioLiP: 4
Chemical formula: C15 H33 N O3 S
InChI: InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3
InChIKey: WKALLSVICJPZTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
ACDLabs 12.01[O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCC)C
OpenEye OEToolkits 1.7.6CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
Name:3-[decyl(dimethyl)ammonio]propane-1-sulfonate
ChEMBL: CHEMBL1213508
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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