BioLiP

PDB

BioLiP

PDB CCD ID:

714

Number of entries in BioLiP:

Chemical formula:

C15 H28 N O7 P2

InChI:

InChI=1S/C15H27NO7P2/c1-2-3-4-5-6-7-11-23-14-9-8-10-16(12-14)13-15(24(17,18)19)25(20,21)22/h8-10,12,15H,2-7,11,13H2,1H3,(H3-,17,18,19,20,21,22)/p+1

InChIKey:

LHMVFOHKYRNCBN-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341	CCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
ACDLabs 10.04	O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCCCCCC)c1

Name:

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

ZINC:

ZINC000058655685

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).