Package name: (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid

Package ID: 1290
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:55
Modified at 2016-09-03 23:06:55

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 23:06:55 | Modified at 2016-09-03 23:06:55 | [download zip]
Type Description Hash (SHA1)
Topology DTY-neutral.itp abc51281ec8fed51bbc7093e106d82746e31ee2c
Structure DTY-neutral.pdb f569687b936239fd7cb3049c2b33c28b43d0e887

Compound details
Ligand code DTY
Molecule identifier D83FD0CD480AE302
Displayed name (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid
Canonical IUPAC name (2R)-2-azanyl-3-(4-hydroxyphenyl)propanoic acid
Formula C9H11NO3
Molecular weight 181.19
Charge 0
Number of atoms 24
SMILES N[C@@H](C(=O)O)CC1=CC=C(O)C=C1
PubChem CID 71098
CAS RN 556-02-5
Other names (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid • 556-02-5 • SBB012381 • 855456_ALDRICH • D-Tyrosin • CHEBI:28479 • (R)-2-Amino-3-(4-hydroxyphenyl)propionic acid • 3-(4-Hydroxyphenyl)-D-alanine • NCGC00142608-01 • (R)-2-Amino-3-(p-hydroxyphenyl)propionic acid • (R)-3-(p-Hydroxyphenyl)alanine • C06420 • EINECS 209-112-6 • NCGC00142608-02 • InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13 • 93840_FLUKA

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

"If Life Seems Jolly Rotten, There's Something You've Forgotten !" (Monty Python)