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BioLiP

PDB CCD ID: BCH
Number of entries in BioLiP: 2
Chemical formula: C9 H20 N O S
InChI: InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
InChIKey: AWBGQVBMGBZGLS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(SCC[N+](C)(C)C)CCC
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCC(=O)SCC[N+](C)(C)C
Name:2-(BUTYRYLSULFANYL)-N,N,N-TRIMETHYLETHANAMINIUM;
BUTYRYLTHIOCHOLINE
ChEMBL: CHEMBL139908
DrugBank: DB04250
ZINC: ZINC000001592591
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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