BioLiP

PDB

BioLiP

PDB CCD ID:

B71

Number of entries in BioLiP:

Chemical formula:

C17 H32 N O7 P2

InChI:

InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-13-25-16-11-10-12-18(14-16)15-17(26(19,20)21)27(22,23)24/h10-12,14,17H,2-9,13,15H2,1H3,(H3-,19,20,21,22,23,24)/p+1

InChIKey:

QYJHUOZDBUEKQC-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(OCCCCCCCCCC)c1
OpenEye OEToolkits 1.5.0	CCCCCCCCCCOc1ccc[n+](c1)CC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341	CCCCCCCCCCOc1ccc[n+](CC([P](O)(O)=O)[P](O)(O)=O)c1

Name:

3-(DECYLOXY)-1-(2,2-DIPHOSPHONOETHYL)PYRIDINIUM;
2-(3-DECYLOXY-PYRIDINUM-1-YL)-1,1-BISPHOSPHONIC ACID

ZINC:

ZINC000049881425

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).