Package name: (2S)-N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide

Package ID: 2878
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:46
Modified at 2016-09-03 23:10:46

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 23:10:46 | Modified at 2016-09-03 23:10:46 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_088.itp f9edecbc0cee09d98b678b136c23c43d99c9bbae
Structure SAMPL5_088.pdb ab208a2927fca13052bedfee4c55bc2376c602ba

Compound details
Ligand code UNL
Molecule identifier 819EA55F083AFD5D
Displayed name (2S)-N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide
Canonical IUPAC name (2S)-N-ethyl-3-oxidanyl-2-phenyl-N-(pyridin-4-ylmethyl)propanamide
Formula C17H20N2O2
Molecular weight 284.36
Charge 0
Number of atoms 41
SMILES C(=O)(N(CC)CC1=CC=NC=C1)[C@H](CO)C2=CC=CC=C2
PubChem CID 688596
CAS RN —
Other names (2S)-N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide • (2S)-N-ethyl-3-hydroxy-2-phenyl-N-(4-pyridylmethyl)propanamide • (2S)-N-ethyl-3-hydroxy-2-phenyl-N-(4-pyridylmethyl)propionamide • ZINC00057533

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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