BioLiP

PDB

BioLiP

PDB CCD ID:

721

Number of entries in BioLiP:

Chemical formula:

C11 H20 N O7 P2

InChI:

InChI=1S/C11H19NO7P2/c1-2-3-7-19-10-5-4-6-12(8-10)9-11(20(13,14)15)21(16,17)18/h4-6,8,11H,2-3,7,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1

InChIKey:

NGZGWCCNSBOMDA-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCC)c1
OpenEye OEToolkits 1.5.0	CCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341	CCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1

Name:

3-butoxy-1-(2,2-diphosphonoethyl)pyridinium

ZINC:

ZINC000058631251

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).