Package name: (2S)-2-amino-N,3,3-trimethylbutanamide

Package ID: 974
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:13
Modified at 2016-09-03 23:06:13

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 23:06:13 | Modified at 2016-09-03 23:06:13 | [download zip]
Type Description Hash (SHA1)
Topology BUM-neutral.itp d9068fcee81b377a4ab9cc9631e349d40510bf15
Structure BUM-neutral.pdb d38b92d0bfe8791a1b66d9abae758c43f3d95799

Compound details
Ligand code BUM
Molecule identifier C23BB6CB18E8C8E2
Displayed name (2S)-2-amino-N,3,3-trimethylbutanamide
Canonical IUPAC name (2S)-2-azanyl-N,3,3-trimethyl-butanamide
Formula C7H16N2O
Molecular weight 144.22
Charge 0
Number of atoms 26
SMILES C(=O)(NC)[C@@H](N)C(C)(C)C
PubChem CID 445856
CAS RN 89226-12-0
Other names (2S)-2-amino-N,3,3-trimethylbutanamide • (2S)-2-amino-N,3,3-trimethyl-butanamide • (2S)-2-amino-N,3,3-trimethyl-butyramide • 2-AMINO-N,3,3-TRIMETHYLBUTANAMIDE • BUM

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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