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

Package ID: 2644
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 ZCL-neutral.itp 233dc57a106c849105a20a63b4a8b53b2ac8779f
Structure ZCL-neutral.pdb d70f50250b1750a10a782b9603bc76e06f294e53

Compound details
Ligand code ZCL
Molecule identifier 5D3060BA981E93F3
Displayed name (2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid
Canonical IUPAC name (2S)-2-azanyl-3-(3,4-dichlorophenyl)propanoic acid
Formula C9H9Cl2NO2
Molecular weight 234.08
Charge 0
Number of atoms 23
SMILES N[C@H](C(=O)O)CC1=CC(=C(C=C1)Cl)Cl
PubChem CID 2761498
CAS RN 52794-99-7
Other names (2S)-2-amino-3-(3,4-dichlorophenyl)propanoic acid • (2S)-2-amino-3-(3,4-dichlorophenyl)propionic acid • 52794-99-7 • 3,4-Dichloro-L-phenylalanine • AL161-1

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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