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

Package ID: 2518
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:48
Modified at 2016-09-03 23:09:48

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 23:09:48 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TY2-neutral.itp 4ec638851077aa4646945c26ee37e34579d96df7
Structure TY2-neutral.pdb 85bdfe289b3044bc0bfc80627f72cab4f77c2a73

Compound details

Ligand code TY2
Molecule identifier 4E505DD9DD29AE21
Displayed name (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid
Canonical IUPAC name (2S)-2-azanyl-3-(3-azanyl-4-oxidanyl-phenyl)propanoic acid
Formula C9H12N2O3
Molecular weight 196.21
Charge 0
Number of atoms 26
SMILES N[C@H](C(=O)O)CC1=CC(=C(O)C=C1)N
PubChem CID 160450
CAS RN 300-34-5
Other names (2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid • (2S)-2-amino-3-(3-amino-4-hydroxy-phenyl)propanoic acid • (2S)-2-amino-3-(3-amino-4-hydroxy-phenyl)propionic acid • 300-34-5 • 3-Aminotyrosine • L-Tyrosine, 3-amino-

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)