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

Package ID: 1335
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:07:01
Modified at	2016-09-03 23:07:01
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	ERY-ion-1.itp	50f33e9d4df494819e53ca90414716e3d3805a81
Structure	ERY-ion-1.pdb	46b712e2b825c56d78bd158e75bde5ec016e6469

Compound details
Ligand code	ERY
Molecule identifier	38B74ECA459CC249
Displayed name	[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7,12,13-tris(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,12R,13S,14R)-14-ethyl-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7,12,13-tris(oxidanyl)-2,10-bis(oxidanylidene)-1-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxidanyl-oxan-4-yl]-dimethyl-azanium
Formula	C37H68NO13
Molecular weight	734.94
Charge	1
Number of atoms	119
SMILES	[NH+]([C@@H]3[C@H]([C@H](O[C@H]2[C@](O)(C[C@H](C(=O)[C@@H]([C@@H](O)[C@@]([C@H](OC(=O)[C@@H]([C@@H](O[C@@H]1O[C@H]([C@H](O)[C@](OC)(C1)C)C)[C@@H]2C)C)CC)(O)C)C)C)C)O[C@H](C)C3)O)(C)C
PubChem CID	44629456
CAS RN	114-07-8
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)