Package name: (3S)-3-amino-4-phenylbutanoic acid

Package ID: 560
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:18
Modified at 2016-09-03 23:05:18


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 23:05:18 | Modified at 2016-09-03 23:05:18 | [download zip]
Type Description Hash (SHA1)
Topology 3FB-neutral.itp 93432f0d9af056631e1e8b9a7d583b7ad215d3fa
Structure 3FB-neutral.pdb a3dcb1df7eb40c9e015e0804452c105aa8877848

Compound details

Ligand code 3FB
Molecule identifier E4341DBD26A35D7F
Displayed name (3S)-3-amino-4-phenylbutanoic acid
Canonical IUPAC name (3S)-3-azanyl-4-phenyl-butanoic acid
Formula C10H13NO2
Molecular weight 179.22
Charge 0
Number of atoms 26
PubChem CID 2761537
CAS RN 26250-87-3
Other names (3S)-3-amino-4-phenylbutanoic acid • (3S)-3-amino-4-phenyl-butanoic acid • (3S)-3-amino-4-phenyl-butyric acid


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