BioLiP

PDB

BioLiP

PDB CCD ID:

NI9

Number of entries in BioLiP:

Chemical formula:

C7 H11 F N O7 P2

InChI:

InChI=1S/C7H10FNO7P2/c8-6-2-1-3-9(4-6)5-7(10,17(11,12)13)18(14,15)16/h1-4,10H,5H2,(H3-,11,12,13,14,15,16)/p+1

InChIKey:

LSEAIOLITUIQJU-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O)F
CACTVS 3.341	OC(C[n+]1cccc(F)c1)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04	Fc1ccc[n+](c1)CC(O)(P(=O)(O)O)P(=O)(O)O

Name:

3-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUM

ZINC:

ZINC000013643058

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).