Package name: (2R)-4-methylpentan-2-amine

Package ID: 497
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:09
Modified at 2016-09-03 23:05:09

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 23:05:09 | Modified at 2016-09-03 23:05:09 | [download zip]
Type Description Hash (SHA1)
Topology 2LU-neutral.itp a21777c1bb1a5fc6436d5fc6661435404c4922ae
Structure 2LU-neutral.pdb 2c5d62f1b1c920080a7d309cb2b5da259eeb5674

Compound details
Ligand code 2LU
Molecule identifier 736F1EB14C3C7482
Displayed name (2R)-4-methylpentan-2-amine
Canonical IUPAC name (2R)-4-methylpentan-2-amine
Formula C6H15N
Molecular weight 101.19
Charge 0
Number of atoms 22
SMILES [C@@H](N)(C)CC(C)C
PubChem CID 642324
CAS RN 108-09-8
Other names (2R)-4-methylpentan-2-amine • [(1R)-1,3-dimethylbutyl]amine • 4-methylpentan-2-amine • InChI=1/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H

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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