Package name: (1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1R)-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: 2565
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	VDB-neutral.itp	004d1892c12b42898414ea27e2ff2aa5886c8a0c
Structure	VDB-neutral.pdb	1c7607b34bced29ba7ae84554f838527123b50d9

Compound details
Ligand code	VDB
Molecule identifier	54E062980DEDF4DE
Displayed name	(1R,3R)-5-[(2E)-2-[(3aS,7aS)-1-[(1R)-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-[(1R)-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(CC(O)(CC)CC)[C@@H](C2=CC[C@H]3C(=C/[CH]=[C@]1C[C@@H](O)[CH]([C@H](O)C1)OCCO)/CCC[C@]23C)C
PubChem CID	44561362
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)