BioLiP

PDB

BioLiP

PDB CCD ID:

C6J

Number of entries in BioLiP:

Chemical formula:

C8 H14 N O6 P2

InChI:

InChI=1S/C8H13NO6P2/c1-9-5-3-2-4-7(9)6-8(16(10,11)12)17(13,14)15/h2-5,8H,6H2,1H3,(H3-,10,11,12,13,14,15)/p+1

InChIKey:

DNSXFQJOCNECTD-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 2.0.7	C[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O
ACDLabs 12.01	O=P(O)(O)C(Cc1cccc[n+]1C)P(=O)(O)O

Name:

2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium

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).