Package name: (2S)-2-amino-3-(4-bromophenyl)propanoic acid

Package ID: 622
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:26
Modified at 2016-09-03 23:05:26

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 23:05:26 | Modified at 2016-09-03 23:05:26 | [download zip]
Type Description Hash (SHA1)
Topology 4BF-neutral.itp 30b1045f8328cf890bd5d7e17b5ca7d98755ffe6
Structure 4BF-neutral.pdb 88187b314e033bc18971b6cb831503c8b890e4f2

Compound details
Ligand code 4BF
Molecule identifier 3DBCF86AE34AB25E
Displayed name (2S)-2-amino-3-(4-bromophenyl)propanoic acid
Canonical IUPAC name (2S)-2-azanyl-3-(4-bromophenyl)propanoic acid
Formula C9H10BrNO2
Molecular weight 244.09
Charge 0
Number of atoms 23
SMILES N[C@H](C(=O)O)CC1=CC=C(C=C1)Br
PubChem CID 671214
CAS RN 24250-84-8
Other names (2S)-2-amino-3-(4-bromophenyl)propanoic acid • (2S)-2-amino-3-(4-bromophenyl)propionic acid • 24250-84-8 • P-BROMO-L-PHENYLALANINE • 4BF • 4-BROMO-L-PHENYLALANINE • 18055_FLUKA • AL036-1

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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