Package name: (2S)-2-azaniumyl-3-phenylpropanoate

Package ID: 2207
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:02
Modified at 2016-09-03 23:09:02

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 23:09:02 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PHE2.itp abc1968d060c99a2ae6a22788067b57b851aec8e
Structure PHE2.pdb b7a862d6a101f6c51f72f65a6a05414c74afac20

Compound details
Ligand code PHE2
Molecule identifier EE539240C6D1A4E9
Displayed name (2S)-2-azaniumyl-3-phenylpropanoate
Canonical IUPAC name (2S)-2-azanyl-3-phenyl-propanoic acid
Formula C9H11NO2
Molecular weight 165.19
Charge 0
Number of atoms 23
SMILES [NH3+][C@H](C([O-])=O)CC1=CC=CC=C1
PubChem CID 6140
CAS RN 63-91-2
Other names (2S)-2-azaniumyl-3-phenylpropanoate • (2S)-2-azaniumyl-3-phenyl-propanoate • (2S)-2-ammonio-3-phenylpropanoate • (2S)-2-ammonio-3-phenyl-propionate • ZINC00105196

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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