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

Package ID: 2521
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:49
Modified at 2016-09-03 23:09:49

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 23:09:49 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TYC-ion-1.itp 18c06a8f38aa99996d784c450a6f29647dcc183a
Structure TYC-ion-1.pdb c7b8950217ebfd1b2dc8faed62126d2f88325e9f

Compound details
Ligand code TYC
Molecule identifier 906450D55F400202
Displayed name [(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium
Canonical IUPAC name [(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]azanium
Formula C9H13N2O2
Molecular weight 181.21
Charge 1
Number of atoms 26
SMILES C(=O)(N)[C@@H]([NH3+])CC1=CC=C(O)C=C1
PubChem CID 7408188
CAS RN —
Other names [(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium • [(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium • [(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]ammonium • [(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]ammonium • [(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxo-propan-2-yl]azanium • ZINC04899513

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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