Package name: (2S)-2-amino-3-(3H-imidazol-4-yl)propanamide

Package ID: 1535
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:29
Modified at 2016-09-03 23:07:29

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 23:07:29 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology HIA-neutral.itp 6a0c5263fe2ce441646f19eec041c63c6b71b388
Structure HIA-neutral.pdb e3dbc8db9d7ab86a9c7dcd335a3eec769cb86b6e

Compound details
Ligand code HIA
Molecule identifier 7E670E22EF59C3DB
Displayed name (2S)-2-amino-3-(3H-imidazol-4-yl)propanamide
Canonical IUPAC name (2S)-2-azanyl-3-(1H-imidazol-5-yl)propanamide
Formula C6H10N4O
Molecular weight 154.17
Charge 0
Number of atoms 21
SMILES C(=O)(N)[C@@H](N)CC1=CN=C[NH]1
PubChem CID 445697
CAS RN —
Other names (2S)-2-amino-3-(3H-imidazol-4-yl)propanamide • (2S)-2-amino-3-(3H-imidazol-4-yl)propionamide • H5016_SIGMA • L-Histidinamide dihydrochloride • Imidazole C-4(5) deriv. 2

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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