BioLiP

PDB

BioLiP

PDB CCD ID:

742

Number of entries in BioLiP:

Chemical formula:

C16 H38 O6 P3

InChI:

InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1

InChIKey:

QCMHKGWUOSRYCF-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O)(O)C(C[P+](CCCCCCCCCCCC)(C)C)P(=O)(O)O
OpenEye OEToolkits 1.5.0	CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341	CCCCCCCCCCCC[P+](C)(C)CC([P](O)(O)=O)[P](O)(O)=O

Name:

(2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM

DrugBank:

DB07221

ZINC:

ZINC000016052649

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).