Package name: [(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-tetradecanoyloxy-propyl] tetradecanoate

Package ID: 1023
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:19
Modified at	2016-09-03 23:06:19
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	CD4-ion-1.itp	a93866c15ef3ef248d5d3d796eec9040a3178a90
Structure	CD4-ion-1.pdb	fa7823c0b209ced864e02070842aff314a3255d9

Compound details
Ligand code	CD4
Molecule identifier	E956A920FEAAD1C1
Displayed name	[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-tetradecanoyloxy-propyl] tetradecanoate
Canonical IUPAC name	[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-tetradecanoyloxy-propyl] tetradecanoate
Formula	C65H124O17P2
Molecular weight	1239.63
Charge	-2
Number of atoms	208
SMILES	C(O[P]([O-])(=O)OC[C@@H](CO[P](=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
PubChem CID	11159192
CAS RN	—
Other names

License
Type	CC BY-SA – Creative Commons Attribution-Share Alike License
Name	Bogdan I. Iorga
Email	(hidden)
Source	MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)