SEQ2FUN

BioLiP

PDB CCD ID: BTL
Number of entries in BioLiP: 9
Chemical formula: C5 H12 N O
InChI: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
InChIKey: SXKNCCSPZDCRFD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=CC[N+](C)(C)C
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C[N+](C)(C)CC=O
Name:BETAINE ALDEHYDE;
[FORMYLMETHYL]TRIMETHYL-AMMONIUM;
N,N,N-TRIMETHYL AMMONIUM ACETALDEHYDE
ChEMBL: CHEMBL1231491
DrugBank: DB04401
ZINC: ZINC000100015771
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).