Package name: (1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,2,8-triol

Package ID: 1553
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:07:31
Modified at	2016-09-03 23:07:31
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	HN6-ion-1.itp	a13790c5662486fbd17e7fd834e453d93e4467aa
Structure	HN6-ion-1.pdb	16eb533995d25084833c6f4e90143b90e6c35c9c

Compound details
Ligand code	HN6
Molecule identifier	8057949BC72F7B1D
Displayed name	(1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,2,8-triol
Canonical IUPAC name	(1S,2R,5R,8R,8aR)-5-[2-(4-tert-butylphenyl)ethyl]-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,2,8-triol
Formula	C20H32NO3
Molecular weight	334.48
Charge	1
Number of atoms	56
SMILES	C3[NH+]2[C@H](CCC1=CC=C(C(C)(C)C)C=C1)CC[C@H]([C@@H]2[C@H](O)[C@@H]3O)O
PubChem CID	72199812
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)