Package name: (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoate

Package ID: 2376
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:09:27
Modified at	2016-09-03 23:09:27
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	SIM-ion-1.itp	ea68f6298ead359a4021c28240f40d9f816a907a
Structure	SIM-ion-1.pdb	b9f51be9ef7fa4655fdde7360838492dd44bc4e7

Compound details
Ligand code	SIM
Molecule identifier	A35B8C99C8AE8F94
Displayed name	(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoate
Canonical IUPAC name	(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-bis(oxidanyl)heptanoate
Formula	C25H39O6
Molecular weight	435.58
Charge	-1
Number of atoms	70
SMILES	C(=O)(O[C@@H]1[C@H]2C(=C[C@H](C)C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@H](CC([O-])=O)O)C(C)(C)CC
PubChem CID	40467347
CAS RN	121009-77-6
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)