SEQ2FUN

BioLiP

PDB CCD ID: DLT
Number of entries in BioLiP: 1
Chemical formula: C8 H17 F N O2
InChI: InChI=1S/C8H16FNO2/c1-10(2,7-5-9)6-3-4-8(11)12/h3-7H2,1-2H3/p+1
InChIKey: QDYMCFLCMGVGMD-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[N+](C)(CCF)CCCC(O)=O
OpenEye OEToolkits 1.9.2C[N+](C)(CCCC(=O)O)CCF
ACDLabs 12.01O=C(O)CCC[N+](C)(C)CCF
Name:3-Carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium
ChEMBL: CHEMBL3306341
ZINC: ZINC000098208803
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).