Package name: (2R)-2-tert-butyl-Nprime-pentan-3-ylbutanediamide

Package ID: 2324
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:19
Modified at 2016-09-03 23:09:19

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 23:09:19 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology RHS.itp c2b0cbc5186e42a177a2be62886d4bbba04a29ab
Structure RHS.pdb dfe4e39c503a0f69041f9ed8e0bf1331f65457c4

Compound details
Ligand code RHS
Molecule identifier DBCD66E085A45CED
Displayed name (2R)-2-tert-butyl-Nprime-pentan-3-ylbutanediamide
Canonical IUPAC name (2R)-2-tert-butyl-Nprime-pentan-3-yl-butanediamide
Formula C13H26N2O2
Molecular weight 242.36
Charge 0
Number of atoms 43
SMILES C(=O)(NC(CC)CC)C[C@@H](C(=O)N)C(C)(C)C
PubChem CID 5289290
CAS RN —
Other names (2R)-2-tert-butyl-Nprime-pentan-3-ylbutanediamide • (2R)-2-tert-butyl-Nprime-(1-ethylpropyl)butanediamide • (2R)-2-tert-butyl-Nprime-(1-ethylpropyl)succinamide • (2R)-2-tert-butyl-Nprime-pentan-3-yl-butanediamide • 3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN • RHS

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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