Package name: 2-[4-[2-[4-(2-hydroxyethyloxy)cyclohexylidene]ethylidene]cyclohexyl]oxyethyl dihydrogen phosphate

Package ID: 2340
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:22
Modified at 2016-09-03 23:09:22

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 23:09:22 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology S02-ion-1.itp 6fc80805356b8e2b480561e7b65a530274093eb4
Structure S02-ion-1.pdb 9a345132863ac987f683ff8a85ab608cbcc444eb

Compound details
Ligand code UNL
Molecule identifier E4A27AEFD70C2EBB
Displayed name 2-[4-[2-[4-(2-hydroxyethyloxy)cyclohexylidene]ethylidene]cyclohexyl]oxyethyl dihydrogen phosphate
Canonical IUPAC name 2-[4-[2-[4-(2-hydroxyethyloxy)cyclohexylidene]ethylidene]cyclohexyl]oxyethyl dihydrogen phosphate
Formula C18H29O7P
Molecular weight 388.40
Charge -2
Number of atoms 55
SMILES C(O[P]([O-])(=O)[O-])CO[CH]2CC[C@](=[CH][CH]=[C@@]1CC[CH](OCCO)CC1)CC2
PubChem CID 3350113
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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