SEQ2FUN

BioLiP

PDB CCD ID: AT3
Number of entries in BioLiP: 13
Chemical formula: C7 H16 N O S
InChI: InChI=1S/C7H16NOS/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
InChIKey: GFFIJCYHQYHUHB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC(=O)SCC[N+](C)(C)C
ACDLabs 10.04O=C(SCC[N+](C)(C)C)C
Name:ACETYLTHIOCHOLINE;
2-{[(1S)-1-HYDROXYETHYL]THIO}-N,N,N-TRIMETHYLETHANAMINIUM
ChEMBL: CHEMBL1231076
ZINC: ZINC000000163689
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).