BioLiP

PDB

BioLiP

PDB CCD ID:

PB6

Number of entries in BioLiP:

Chemical formula:

C11 H18 N O6 P2

InChI:

InChI=1S/C11H17NO6P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(19(13,14)15)20(16,17)18/h3-8,11H,2,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1/b5-3+

InChIKey:

QYIWBGUVYSKCTG-HWKANZROSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCC=Cc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
ACDLabs 11.02	O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(/C=C/CC)c1
OpenEye OEToolkits 1.7.0	CC/C=C/c1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.352	CC/C=C/c1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
CACTVS 3.352	CCC=Cc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1

Name:

3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium

ZINC:

ZINC000058633288

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).