Package name: (2S)-2-amino-3-naphthalen-2-ylpropanoic acid

Package ID: 1981
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:31
Modified at 2016-09-03 23:08:31

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 23:08:31 | Modified at 2016-09-03 23:08:31 | [download zip]
Type Description Hash (SHA1)
Topology NAL-neutral.itp 29b3f4ffab5dc3089c553ea8ea8a4c239927eb87
Structure NAL-neutral.pdb 1e188015593c0eef74130e1aaf1a3984c7d2ddc6

Compound details
Ligand code NAL
Molecule identifier 6A4963324D9423DC
Displayed name (2S)-2-amino-3-naphthalen-2-ylpropanoic acid
Canonical IUPAC name (2S)-2-azanyl-3-naphthalen-2-yl-propanoic acid
Formula C13H13NO2
Molecular weight 215.25
Charge 0
Number of atoms 29
SMILES N[C@H](C(=O)O)CC2=CC1=CC=CC=C1C=C2
PubChem CID 185915
CAS RN 58438-03-2
Other names (2S)-2-amino-3-naphthalen-2-ylpropanoic acid • (2S)-2-amino-3-(2-naphthyl)propanoic acid • (2S)-2-amino-3-(2-naphthyl)propionic acid • (2S)-2-amino-3-naphthalen-2-yl-propanoic acid • 58438-03-2 • 3-(2-Naphthyl)-L-alanine • AL121-1 • BETA-(2-NAPHTHYL)-ALANINE • N4521_SIGMA • NAL

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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