Package name: N-Methylacetamide

Package ID: 2035
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:38
Modified at 2016-09-03 23:08:38

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 23:08:38 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology NML.itp fe252b99acc59128fd1ce0f2f6ff64b720425eec
Structure NML.pdb c14c402684ae454537c51893b1be01c584c330a6

Compound details
Ligand code NML
Molecule identifier 12CA91FC468451E9
Displayed name N-Methylacetamide
Canonical IUPAC name N-methylethanamide
Formula C3H7NO
Molecular weight 73.09
Charge 0
Number of atoms 12
SMILES C(=O)(NC)C
PubChem CID 6582
CAS RN 79-16-3
Other names N-Methylacetamide • N-methylethanamide • 79-16-3 • 1320-47-4 • Acetamide, methyl- • Acetic acid, amide, N-methyl • EINECS 201-182-6 • HSDB 94 • Methyl acetamide • N-Methyl acetamide • N-Monomethylacetamide • NSC 747 • ZINC01587576 • InChI=1/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5 • NML • M26305_ALDRICH • Acetamide, N-methyl- • Methylacetamide • Monomethylacetamide • NSC747 • WLN: 1VM1 • X 44 • 65430_FLUKA • Acetylmethylamine • AI3-18019

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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