Package name: 2-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide

Package ID: 2871
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_081.itp fc736d6d62608a66b6c0b7743fcf76bb8e519418
Structure SAMPL5_081.pdb e76d0226b232706c6c55f8c45ca843f499dc7bbd

Compound details
Ligand code 2TN
Molecule identifier 4F1BD1581F7A7D02
Displayed name 2-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
Canonical IUPAC name 2-[4-[(2R)-2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]ethanamide
Formula C14H22N2O3
Molecular weight 266.34
Charge 0
Number of atoms 41
SMILES C(=O)(N)CC1=CC=C(OC[C@@H](CNC(C)C)O)C=C1
PubChem CID 180559
CAS RN 56715-13-0
Other names 2-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide • 2-[4-[(2R)-2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide • 2-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanamide • 56715-13-0 • (R)-()-Atenolol • 330884_ALDRICH • SPBio_003095 • Lopac0_000146 • Prestwick0_000953 • Prestwick2_000953 • Prestwick1_000953 • Prestwick3_000536 • BSPBio_000551 • BPBio1_000607 • EU-0100146

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

Actions
Documentation
Support

"Jesus Not Only Saves, He Also Frequently Makes Backups." (Myron Bradshaw)