BioLiP

PDB

BioLiP

PDB CCD ID:

C6M

Number of entries in BioLiP:

Chemical formula:

C10 H18 N O6 P2

InChI:

InChI=1S/C10H17NO6P2/c1-2-6-11-7-4-3-5-9(11)8-10(18(12,13)14)19(15,16)17/h3-5,7,10H,2,6,8H2,1H3,(H3-,12,13,14,15,16,17)/p+1

InChIKey:

KNULKELAVSFYBS-UHFFFAOYSA-O

SMILES:

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

Name:

2-(2,2-diphosphonoethyl)-1-propylpyridin-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).