Package name: 6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid

Package ID: 1282
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:54
Modified at 2016-09-03 23:06:54

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 23:06:54 | Modified at 2016-09-03 23:06:54 | [download zip]
Type Description Hash (SHA1)
Topology DTB-neutral.itp 951de1ac1c1ecb6adaedb7c1f5c60cecfe7848e0
Structure DTB-neutral.pdb cff88220b4f1e52b6a255a292eb7f3a5d6b29807

Compound details
Ligand code DTB
Molecule identifier 5835D12F24917A55
Displayed name 6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid
Canonical IUPAC name 6-[(4R,5S)-5-methyl-2-oxidanylidene-imidazolidin-4-yl]hexanoic acid
Formula C10H18N2O3
Molecular weight 214.26
Charge 0
Number of atoms 33
SMILES C1(=O)N[C@@H](C)[C@H](N1)CCCCCC(=O)O
PubChem CID 445027
CAS RN 533-48-2
Other names 6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid • 6-[(4R,5S)-5-methyl-2-oxo-imidazolidin-4-yl]hexanoic acid • 6-[(4R,5S)-5-methyl-2-oxo-4-imidazolidinyl]hexanoic acid • 6-[(4R,5S)-2-keto-5-methyl-imidazolidin-4-yl]hexanoic acid • D1411_SIGMA • DTB • (4R-cis)-5-methyl-2-oxo-4-imidazolidinehexanoic acid • 6-(5-METHYL-2-OXO-IMIDAZOLIDIN-4-YL)-HEXANOIC ACID • D-DETHIOBIOTIN • (4R,5S)-dethiobiotin • (4R,5S)-5-methyl-2-oxo-4-imidazolidinehexanoic acid • CHEBI:42280 • 4-Imidazolidinehexanoic acid, 5-methyl-2-oxo-, (4R,5S)- (8CI,9CI) • MLS001066403 • SMR000471877 • d-Desthiobiotin

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

Actions
Documentation
Support

"Wild Pointers Couldn't Drag Me Away" (K.A. Feenstra)