Package name: (2S)-2-azaniumyl-3-(4-methylphenyl)propanoate

Package ID: 649
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:29
Modified at 2016-09-03 23:05:29

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 23:05:29 | Modified at 2016-09-03 23:05:29 | [download zip]
Type Description Hash (SHA1)
Topology 4PH-ion-1.itp 1a670d24875be0a0cc003c8b432a25119ac6c307
Structure 4PH-ion-1.pdb 0a7fd7091acba861b7d8a2f995a2152d70981151

Compound details
Ligand code 4PH
Molecule identifier 5A5BCD86DA98A72A
Displayed name (2S)-2-azaniumyl-3-(4-methylphenyl)propanoate
Canonical IUPAC name (2S)-2-azanyl-3-(4-methylphenyl)propanoic acid
Formula C10H13NO2
Molecular weight 179.22
Charge 0
Number of atoms 26
SMILES [C@@H]([NH3+])(C([O-])=O)CC1=CC=C(C)C=C1
PubChem CID 151513
CAS RN —
Other names (2S)-2-azaniumyl-3-(4-methylphenyl)propanoate • (2S)-2-ammonio-3-(4-methylphenyl)propanoate • (2S)-2-ammonio-3-(4-methylphenyl)propionate • ZINC01570979

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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