Package name: (2S)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

Package ID: 2869
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:45
Modified at 2016-09-03 23:10:45

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 23:10:45 | Modified at 2016-09-03 23:10:45 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_075.itp 15d179e6200cbf1926846b608d0f921549904d53
Structure SAMPL5_075.pdb 4b83739c9d62fc015aa454363da60cbc56aa5382

Compound details
Ligand code UNL
Molecule identifier B8EE97724CAEE3CA
Displayed name (2S)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
Canonical IUPAC name (2S)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
Formula C15H25NO3
Molecular weight 267.37
Charge 0
Number of atoms 44
SMILES N(C[C@H](O)COC1=CC=C(C=C1)CCOC)C(C)C
PubChem CID 157716
CAS RN 81024-42-2
Other names (2S)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol • (2S)-1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol • 81024-42-2 • 2-Propanol, 1-(4-(2-methoxyethyl)phenoxy)-3-((1-methylethyl)amino)-, (2S)-

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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