Package name: (E,2S,3R,4R)-2-dimethylamino-3-hydroxy-4-methyloct-6-enoic acid

Package ID: 2481
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:43
Modified at 2016-09-03 23:09:43

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 23:09:43 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TMB-neutral.itp b2f1962da066ca250f9316e67dd07168f07e8f84
Structure TMB-neutral.pdb 1e5b5eb138f860a851f193d7ba6be04ec83cb4e2

Compound details
Ligand code TBM
Molecule identifier 6744632A7B060765
Displayed name (E,2S,3R,4R)-2-dimethylamino-3-hydroxy-4-methyloct-6-enoic acid
Canonical IUPAC name (E,2S,3R,4R)-2-(dimethylamino)-4-methyl-3-oxidanyl-oct-6-enoic acid
Formula C11H21NO3
Molecular weight 215.29
Charge 0
Number of atoms 36
SMILES N(C)(C)[C@H](C(=O)O)[C@H](O)[C@H](C)C/C=C/C
PubChem CID 5289446
CAS RN —
Other names (E,2S,3R,4R)-2-dimethylamino-3-hydroxy-4-methyloct-6-enoic acid • (E,2S,3R,4R)-2-dimethylamino-3-hydroxy-4-methyl-oct-6-enoic acid • 4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE • N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE

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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