Package name: 3-(4-aminophenyl)propanoate

Package ID: 774
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:47
Modified at 2016-09-03 23:05:47


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 23:05:47 | Modified at 2016-09-03 23:05:47 | [download zip]
Type Description Hash (SHA1)
Topology AHC-ion-1.itp 46b6e01a146eb44f6c4a6e6692b64f1174a66548
Structure AHC-ion-1.pdb 41d2682eb5e4a2b16c2a84e6ad5b73467d9afc40

Compound details

Ligand code AHC
Molecule identifier B1F2B972D9E56269
Displayed name 3-(4-aminophenyl)propanoate
Canonical IUPAC name 3-(4-aminophenyl)propanoate
Formula C9H10NO2
Molecular weight 164.18
Charge -1
Number of atoms 22
PubChem CID 6943641
Other names 3-(4-aminophenyl)propanoate • 3-(4-aminophenyl)propionate • ZINC00283596


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