Package name: (2R)-2-methylamino-3-phenylpropanoic acid

Package ID: 2640
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:09
Modified at 2016-09-03 23:10:09

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 23:10:09 | Modified at 2016-09-03 23:10:09 | [download zip]
Type Description Hash (SHA1)
Topology ZAE-neutral.itp 83813485df616d735634c49650dd738dbfef710d
Structure ZAE-neutral.pdb 8deed84bfe74d4f33702deb0ac8dfa0c27a41fb1

Compound details
Ligand code ZAE
Molecule identifier 46DC06668E35F146
Displayed name (2R)-2-methylamino-3-phenylpropanoic acid
Canonical IUPAC name (2R)-2-(methylamino)-3-phenyl-propanoic acid
Formula C10H13NO2
Molecular weight 179.22
Charge 0
Number of atoms 26
SMILES CN[C@@H](C(=O)O)CC1=CC=CC=C1
PubChem CID 6427037
CAS RN 56564-52-4
Other names (2R)-2-methylamino-3-phenylpropanoic acid • (2R)-2-methylamino-3-phenyl-propanoic acid • (2R)-2-methylamino-3-phenyl-propionic acid • N-Methyl-L-phenylalanine

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

"You're Explicitly Denying Quantum Physics" (T. R. Palpant)