Package name: (3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-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)-1-oxacyclotetradecane-2,10-dione

Package ID: 1351
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-neutral.itp	c486b0fbc379b16ccd72599f53b986691ac213be
Structure	EY5-neutral.pdb	b0dbc8fbfb24ab37dd802ff299a7204012f8d775

Compound details
Ligand code	EY5
Molecule identifier	AF9220EB8B21E5B6
Displayed name	(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-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)-1-oxacyclotetradecane-2,10-dione
Canonical IUPAC name	(3R,4S,5S,6R,7R,9R,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-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)-1-oxacyclotetradecane-2,10-dione
Formula	C36H65NO12
Molecular weight	703.91
Charge	0
Number of atoms	114
SMILES	N([C@H]3C[C@H](O[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)[C@@H]3O)C)(C)C
PubChem CID	24755489
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)