Package name: (2S)-2-azaniumyl-3-(3-methylphenyl)propanoate

Package ID: 823
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:53
Modified at 2016-09-03 23:05:53

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 23:05:53 | Modified at 2016-09-03 23:05:53 | [download zip]
Type Description Hash (SHA1)
Topology APD-ion-1.itp 0b0b75e9f90a4c4df1ad3177f7d8ecbf158bca89
Structure APD-ion-1.pdb 094869f054530ee68363a61ecfd2f7f0d1d48a24

Compound details
Ligand code APD
Molecule identifier 45E03A1B2B0487F4
Displayed name (2S)-2-azaniumyl-3-(3-methylphenyl)propanoate
Canonical IUPAC name (2S)-2-azanyl-3-(3-methylphenyl)propanoic acid
Formula C10H13NO2
Molecular weight 179.22
Charge 0
Number of atoms 26
SMILES [C@@H]([NH3+])(C([O-])=O)CC1=CC=CC(=C1)C
PubChem CID 2761494
CAS RN 114926-37-3
Other names (2S)-2-azaniumyl-3-(3-methylphenyl)propanoate • (2S)-2-ammonio-3-(3-methylphenyl)propanoate • (2S)-2-ammonio-3-(3-methylphenyl)propionate • ZINC01652106

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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