BioLiP

PDB

BioLiP

PDB CCD ID:

B73

Number of entries in BioLiP:

Chemical formula:

C17 H35 N2 O6 P2

InChI:

InChI=1S/C17H34N2O6P2/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-14-19(16-18)15-17(26(20,21)22)27(23,24)25/h13-14,16-17H,2-12,15H2,1H3,(H3-,20,21,22,23,24,25)/p+1

InChIKey:

LPGGFVFFIYFOME-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.370	CCCCCCCCCCCCn1cc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1
ACDLabs 12.01	O=P(O)(O)C(P(=O)(O)O)C[n+]1ccn(c1)CCCCCCCCCCCC
OpenEye OEToolkits 1.7.0	CCCCCCCCCCCCn1cc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O

Name:

3-(2,2-diphosphonoethyl)-1-dodecyl-1H-imidazol-3-ium

ZINC:

ZINC000095589527

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).