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

Package ID: 397
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:04:56
Modified at 2016-09-03 23:04:56

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 23:04:56 | Modified at 2016-09-03 23:04:56 | [download zip]
Type Description Hash (SHA1)
Topology 005-neutral.itp d197833c7c93a3250992f7f81b20b6df8be599e0
Structure 005-neutral.pdb 41541c6b588b2332a2d832b195b5a185204c98f5

Compound details
Ligand code 005
Molecule identifier 7E7AF8C2155B4B28
Displayed name (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
Canonical IUPAC name (2S,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 2762293
CAS RN 62023-62-5
Other names (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid • (2S,3S)-3-amino-2-hydroxy-4-phenyl-butanoic acid • (2S,3S)-3-amino-2-hydroxy-4-phenyl-butyric 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)

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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