Package name: (1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(2-ethyl-2-oxidanyl-butyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyloxy)cyclohexane-1,3-diol

Package ID: 2562
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:09:56
Modified at	2016-09-03 23:09:56
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	VDA-ion-1.itp	fd65a1ff9e158369d59fd728654127b7a321f03d
Structure	VDA-ion-1.pdb	593ab9e115e1289a6bb9048c4e0ccc233cb82f2f

Compound details
Ligand code	UNL
Molecule identifier	0660B140F5542583
Displayed name	(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(2-ethyl-2-oxidanyl-butyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyloxy)cyclohexane-1,3-diol
Canonical IUPAC name	(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-(2-ethyl-2-oxidanyl-butyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethyloxy)cyclohexane-1,3-diol
Formula	C28H46O5S
Molecular weight	494.73
Charge	0
Number of atoms	80
SMILES	S([C@H](C2=CC[C@H]3C(=C/[CH]=[C@]1C[C@@H](O)[CH]([C@H](O)C1)OCCO)/CCC[C@]23C)C)CC(O)(CC)CC
PubChem CID	44561361
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)