X3P

[(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate

Created:	2020-11-24
Last modified:	2020-12-02

Find Related PDB Entry
1 entries where X3P is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	86
Chiral Atom Count	1
Bond Count	85
Aromatic Bond Count	0

2D diagram of X3P

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate
Systematic Name (OpenEye OEToolkits)	[(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate
Formula	C₂₅ H₅₁ N O₈ P
Molecular Weight	524.648
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCC[N](C)(C)C
Canonical SMILES	CACTVS	3.385	CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCC[N](C)(C)C
InChI	InChI	1.03	InChI=1S/C25H51NO8P/c1-6-8-10-12-14-16-18-25(28)34-23(21-31-24(27)17-15-13-11-9-7-2)22-33-35(29,30)32-20-19-26(3,4)5/h23H,6-22H2,1-5H3,(H,29,30)/t23-/m1/s1
InChIKey	InChI	1.03	JUTWCUAFOQXGFE-HSZRJFAPSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.