Package name: [(2R)-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-dodecanoyloxy-propan-2-yl] (Z)-octadec-9-enoate

Package ID: 1787
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:04
Modified at 2016-09-03 23:08:04

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

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

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:08:04 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology LOP-ion-1.itp 5472bef21ab10a8fea98271e6a9a91e3583c628e
Structure LOP-ion-1.pdb 7a1321f37de2fcde073084cb2fb0a3bd0f55bc82

Compound details
Ligand code LOP
Molecule identifier F15CAC6087A03029
Displayed name [(2R)-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-dodecanoyloxy-propan-2-yl] (Z)-octadec-9-enoate
Canonical IUPAC name [(2R)-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-dodecanoyloxy-propan-2-yl] (Z)-octadec-9-enoate
Formula C35H68NO8P
Molecular weight 661.90
Charge 0
Number of atoms 113
SMILES C(O[P](=O)([O-])OCC[NH3+])[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
PubChem CID 9547934
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)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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