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BioLiP

PDB CCD ID: QFJ
Number of entries in BioLiP: 1
Chemical formula: C8 H18 N O S
InChI: InChI=1S/C8H18NOS/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1
InChIKey: ILWCNQXVCCMVCY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C[N+](C)(C)CCSC(CC)=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCC(=O)SCC[N+](C)(C)C
Name:propionylthiocholine;
N,N,N-trimethyl-2-(propanoylsulfanyl)ethan-1-aminium
ZINC: ZINC000001627126
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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