Package name: (2S)-2-azaniumyl-3-(3,5-difluorophenyl)propanoate

Package ID: 2581
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:59
Modified at 2016-09-03 23:09:59


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:09:59 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology WFP-ion-1.itp 762fe0f170f449f7d1c7b80328f07ffcb37c7ed6
Structure WFP-ion-1.pdb 21c5e745c1f492c702ab4095b1b194cf1bd6ac67

Compound details

Ligand code WFP
Molecule identifier 823E8A134DD6F0B4
Displayed name (2S)-2-azaniumyl-3-(3,5-difluorophenyl)propanoate
Canonical IUPAC name (2S)-2-azanyl-3-[3,5-bis(fluoranyl)phenyl]propanoic acid
Formula C9H9F2NO2
Molecular weight 201.17
Charge 0
Number of atoms 23
SMILES [C@@H]([NH3+])(C(=O)[O-])CC1=CC(=CC(=C1)F)F
PubChem CID 716307
Other names (2S)-2-azaniumyl-3-(3,5-difluorophenyl)propanoate • (2S)-2-ammonio-3-(3,5-difluorophenyl)propanoate • (2S)-2-ammonio-3-(3,5-difluorophenyl)propionate • ZINC00113771


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (