Package name: [(2S)-1-amino-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]azanium

Package ID: 1533
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:28
Modified at 2016-09-03 23:07:28

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 23:07:28 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology HIA-ion-1.itp 52e296e1624157ef3099aa33d795cf066257f663
Structure HIA-ion-1.pdb f21f737c11238d49549456a52ad8716fdebaddcc

Compound details
Ligand code HIA
Molecule identifier DB895E2F4E7EA45F
Displayed name [(2S)-1-amino-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]azanium
Canonical IUPAC name [(2S)-1-azanyl-3-(1H-imidazol-5-yl)-1-oxidanylidene-propan-2-yl]azanium
Formula C6H11N4O
Molecular weight 155.18
Charge 1
Number of atoms 22
SMILES C(=O)(N)[C@@H]([NH3+])CC1=CN=C[NH]1
PubChem CID 7016124
CAS RN —
Other names [(2S)-1-amino-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]azanium • [(1S)-2-amino-1-(3H-imidazol-4-ylmethyl)-2-oxo-ethyl]ammonium • [(1S)-2-amino-1-(3H-imidazol-4-ylmethyl)-2-oxoethyl]ammonium • [(1S)-2-amino-1-(3H-imidazol-4-ylmethyl)-2-keto-ethyl]ammonium • [(2S)-1-amino-3-(3H-imidazol-4-yl)-1-oxo-propan-2-yl]azanium • ZINC02522697

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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