Package name: [(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-13-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,4,10-tris(oxidanyl)-15-oxidanylidene-1-oxa-6-azoniacyclopentadec-11-yl]oxy]-6-methyl-3-oxidanyl-oxan-4-yl]-dimethyl-azanium

Package ID: 2657
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:11
Modified at 2016-09-03 23:10:11

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

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

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:10:11 | Modified at 2016-09-03 23:10:11 | [download zip]
Type Description Hash (SHA1)
Topology ZIT-ion-1.itp 5dcae066df9723d9aa9e99bc4ce5064b5d47c3e6
Structure ZIT-ion-1.pdb 0c9cebddae653630a9d22f93e8559b444719bf14

Compound details
Ligand code ZIT
Molecule identifier 8BCD2B17A2EB5CB1
Displayed name [(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-13-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,4,10-tris(oxidanyl)-15-oxidanylidene-1-oxa-6-azoniacyclopentadec-11-yl]oxy]-6-methyl-3-oxidanyl-oxan-4-yl]-dimethyl-azanium
Canonical IUPAC name [(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-13-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-3,4,10-tris(oxidanyl)-15-oxidanylidene-1-oxa-6-azoniacyclopentadec-11-yl]oxy]-6-methyl-3-oxidanyl-oxan-4-yl]-dimethyl-azanium
Formula C38H74N2O12
Molecular weight 751.01
Charge 2
Number of atoms 126
SMILES [NH+]([C@@H]3[C@H]([C@H](O[C@H]2[C@](O)(C[C@H](C[NH+](C)[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 90657842
CAS RN 83905-01-5
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)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

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