SEQ2FUN

BioLiP

PDB CCD ID: 3DP
Number of entries in BioLiP: 1
Chemical formula: C13 H29 N O3 S
InChI: InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3
InChIKey: QZRAABPTWGFNIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
ACDLabs 10.04[O-]S(=O)(=O)CCC[N+](C)(CCCCCCCC)C
CACTVS 3.341CCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
Name:3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).