SEQ2FUN

BioLiP

PDB CCD ID: NDS
Number of entries in BioLiP: 15
Chemical formula: C7 H17 N O3 S
InChI: InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3
InChIKey: NNCRHRDBFDCWPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[N+](C)(C)CCC[S]([O-])(=O)=O
OpenEye OEToolkits 1.5.0CC[N+](C)(C)CCCS(=O)(=O)[O-]
ACDLabs 10.04[O-]S(=O)(=O)CCC[N+](C)(CC)C
Name:ETHYL DIMETHYL AMMONIO PROPANE SULFONATE
ChEMBL: CHEMBL1234674
DrugBank: DB02618
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).