SEQ2FUN

BioLiP

PDB CCD ID: NDB
Number of entries in BioLiP: 2
Chemical formula: C7 H18 N O4 S
InChI: InChI=1S/C7H17NO4S/c1-8(2,5-6-9)4-3-7-13(10,11)12/h9H,3-7H2,1-2H3/p+1
InChIKey: CNXPCGBLGHKAIL-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[N+](C)(CCCS(=O)(=O)O)CCO
CACTVS 3.352C[N+](C)(CCO)CCC[S](O)(=O)=O
ACDLabs 11.02O=S(=O)(O)CCC[N+](C)(CCO)C
Name:N-(2-hydroxyethyl)-N,N-dimethyl-3-sulfopropan-1-aminium
ZINC: ZINC000002379127
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).