Package name: (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

Package ID: 1164
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:38
Modified at 2016-09-03 23:06:38

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 23:06:38 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DEB.itp 4753c1cae98aa3e654114ed4c43c4c73fcbbaf54
Structure DEB.pdb c5efc57686ceff923d7fe142817265003a366921

Compound details
Ligand code DEB
Molecule identifier 96E893114BBC08A8
Displayed name (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
Canonical IUPAC name (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
Formula C21H38O6
Molecular weight 386.53
Charge 0
Number of atoms 65
SMILES [C@@H]1(OC(=O)[C@@H]([C@@H](O)[C@@H]([C@@H](O)[C@@H](C)C[C@H](C(=O)[C@@H]([C@@H](O)[C@H]1C)C)C)C)C)CC
PubChem CID 121904
CAS RN 15797-36-1
Other names (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione • (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-quinone • 15797-36-1 • nchembio824-comp8 • 6-Deoxyerythronolide B • C03240 • LMPK01000001 • Erythronolide A, 6,12-dideoxy- • DEB • (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione • 3,5,11-Trihydroxyerythranolid-9-one • 6,12-Dideoxy-erythronolide A • CHEBI:16089

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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