Package name: [(3S,4S,6R)-6-hydroxy-4-methoxyoxan-3-yl]-propan-2-ylazanium

Package ID: 1862
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:14
Modified at 2016-09-03 23:08:14

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 23:08:14 | Modified at 2016-10-29 12:07:07 | [download zip]
Type Description Hash (SHA1)
Topology MAT-ion-1.itp 9b01ec2766056b7f3549db18fd45e3da1c4c8135
Structure MAT-ion-1.pdb d37f5131094d408e59f7a6ba2849176dc181447e

Compound details
Ligand code MAT
Molecule identifier 9C9DE31CEAB53F25
Displayed name [(3S,4S,6R)-6-hydroxy-4-methoxyoxan-3-yl]-propan-2-ylazanium
Canonical IUPAC name [(3S,4S,6R)-4-methoxy-6-oxidanyl-oxan-3-yl]-propan-2-yl-azanium
Formula C9H20NO3
Molecular weight 190.26
Charge 1
Number of atoms 33
SMILES [C@H]1([NH2+]C(C)C)CO[C@@H](O)C[C@@H]1OC
PubChem CID 447847
CAS RN —
Other names [(3S,4S,6R)-6-hydroxy-4-methoxyoxan-3-yl]-propan-2-ylazanium • [(3S,4S,6R)-6-hydroxy-4-methoxy-tetrahydropyran-3-yl]-isopropyl-ammonium • [(3S,4S,6R)-6-hydroxy-4-methoxy-3-tetrahydropyranyl]-isopropylammonium • [(3S,4S,6R)-6-hydroxy-4-methoxy-oxan-3-yl]-propan-2-yl-azanium • MAT

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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