Package name: [(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-[(2R,4R,5S,6S)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-14-ethyl-3,5,7,9,11,13-hexamethyl-7,12-bis(oxidanyl)-2,10-bis(oxidanylidene)-1-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxidanyl-oxan-4-yl]-dimethyl-azanium

Package ID: 1350
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:07:03
Modified at	2016-09-03 23:07:03
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	EY5-ion-1.itp	9c42c69bc7d6c8acdb0da1375edf3a20e6c97e99
Structure	EY5-ion-1.pdb	41f1620e43f78b81a25f649ad8e9bb7eaf22e853

Compound details
Ligand code	EY5
Molecule identifier	BA9DEACC55159E32
Displayed name	[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-[(2R,4R,5S,6S)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-14-ethyl-3,5,7,9,11,13-hexamethyl-7,12-bis(oxidanyl)-2,10-bis(oxidanylidene)-1-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxidanyl-oxan-4-yl]-dimethyl-azanium
Canonical IUPAC name	[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-4-[(2R,4R,5S,6S)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-14-ethyl-3,5,7,9,11,13-hexamethyl-7,12-bis(oxidanyl)-2,10-bis(oxidanylidene)-1-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxidanyl-oxan-4-yl]-dimethyl-azanium
Formula	C36H66NO12
Molecular weight	704.92
Charge	1
Number of atoms	115
SMILES	[NH+](C)(C)[C@@H]3[C@H]([C@H](O[C@H]2[C@](O)(C[C@H](C(=O)[C@@H]([C@@H](O)[C@H]([C@H](OC(=O)[C@@H]([C@@H](O[C@@H]1O[C@H]([C@H](O)[C@@](O)(C)C1)C)[C@@H]2C)C)CC)C)C)C)C)O[C@@H](C3)C)O
PubChem CID	56927991
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)