Package name: (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid

Package ID: 364
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:52
Modified at 2016-09-03 23:04:52

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 23:04:52 | Modified at 2016-09-03 23:04:52 | [download zip]
Type Description Hash (SHA1)
Topology 00M-neutral.itp 154f58cdc732310467c0ddcdf623b016381cfebb
Structure 00M-neutral.pdb 26e988800eca30d99eed2003d59687a7c15717c0

Compound details

Ligand code 00M
Molecule identifier CD54B65333177DEB
Displayed name (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
Canonical IUPAC name (2R,3S)-3-azanyl-2-oxidanyl-4-phenyl-butanoic acid
Formula C10H13NO3
Molecular weight 195.22
Charge 0
Number of atoms 27
SMILES N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)O)O
PubChem CID 3059475
CAS RN 76647-67-1
Other names (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid • (2R,3S)-3-amino-2-hydroxy-4-phenyl-butanoic acid • (2R,3S)-3-amino-2-hydroxy-4-phenyl-butyric acid • 76647-67-1 • (2S,3R)-3-Amino-2-hydroxy-4-phenylbutyric acid • Benzenebutanoic acid, beta-amino-alpha-hydroxy-, (R*,S*)- • beta-Amino-alpha-hydroxybenzenebutanoic acid

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)