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BioLiP

PDB CCD ID: NSB
Number of entries in BioLiP: 1
Chemical formula: C6 H16 N O3 S
InChI: InChI=1S/C6H15NO3S/c1-7(2,3)5-4-6-11(8,9)10/h4-6H2,1-3H3/p+1
InChIKey: WFJHXXPYPMNRPK-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)CCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCCS(=O)(=O)O
CACTVS 3.341C[N+](C)(C)CCC[S](O)(=O)=O
Name:N,N,N-TRIMETHYL-3-SULFOPROPAN-1-AMINIUM
ZINC: ZINC000001674777
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)(download the PDF file).
  • 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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