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

Package ID: 1561
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:32
Modified at 2016-09-03 23:07:32

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 23:07:32 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology HOX-neutral.itp 2308b68f8fcd62c50914a87ef995afc309e8a9fe
Structure HOX-neutral.pdb 5295d1239527a483906ea1118bc44bad520f22ad

Compound details
Ligand code HOX
Molecule identifier 1E75ACE71BC73C9C
Displayed name (2S)-2-amino-3-(4-aminophenyl)propanoic acid
Canonical IUPAC name (2S)-3-(4-aminophenyl)-2-azanyl-propanoic acid
Formula C9H12N2O2
Molecular weight 180.21
Charge 0
Number of atoms 25
SMILES N[C@H](C(=O)O)CC1=CC=C(C=C1)N
PubChem CID 151001
CAS RN 943-80-6
Other names (2S)-2-amino-3-(4-aminophenyl)propanoic acid • (2S)-2-amino-3-(4-aminophenyl)propionic acid • 2410-24-4 • 943-80-6 • AL305-1 • C12033 • p-Aminophenylalanine • InChI=1/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13 • 4-Aminophenylalanine • Phenylalanine, 4-amino- • para-Aminophenylalanine • L-4-Aminophenylalanine

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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