BioLiP

PDB

BioLiP

PDB CCD ID:

A1H8K

Number of entries in BioLiP:

Chemical formula:

C13 H18 F13 N O4 P

InChI:

InChI=1S/C13H17F13NO4P/c1-27(2,3)5-7-31-32(28,29)30-6-4-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h4-7H2,1-3H3/p+1

InChIKey:

PNELEOXACJRMOZ-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[N+](C)(C)CCO[P](O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
OpenEye OEToolkits 2.0.7	C[N+](C)(C)CCOP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

Name:

fluorinated fos-choline-8;
trimethyl-[2-[oxidanyl-[3,3,4,4,5,5,6,6,7,7,8,8,8-tridecakis(fluoranyl)octoxy]phosphoryl]oxyethyl]azanium

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).