Chemical Components in the PDB

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X3P : Summary

Code

X3P

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate

Formula

C25 H51 N O8 P

Formal charge

0

Molecular weight

524.648 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

JUTWCUAFOQXGFE-HSZRJFAPSA-N
X3P

wwPDB Information

Atom count

86 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-24

Last modified at

2020-11-27

Status

Released

Obsoleted

Not Assigned