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BioLiP

PDB CCD ID: C15
Number of entries in BioLiP: 44
Chemical formula: C17 H38 N O3 S
InChI: InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1
InChIKey: IZWSFJTYBVKZNK-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)CCC[N+](C)(CCCCCCCCCCCC)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
CACTVS 3.341CCCCCCCCCCCC[N+](C)(C)CCC[S](O)(=O)=O
Name:N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE
DrugBank: DB02643
ZINC: ZINC000014880434
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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