Package name: (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

Package ID: 1145
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:36
Modified at 2016-09-03 23:06:36

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 23:06:36 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology DBY-neutral.itp 7fb9ab787c417e4c75e5cea36a7008cca57530f1
Structure DBY-neutral.pdb 1a407b7b838b37b31e6bf60558c87061c3eb7faf

Compound details
Ligand code DBY
Molecule identifier 6EBA0277A7D4AAC0
Displayed name (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid
Canonical IUPAC name (2S)-2-azanyl-3-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]propanoic acid
Formula C9H9Br2NO3
Molecular weight 338.98
Charge 0
Number of atoms 24
SMILES N[C@H](C(=O)O)CC1=CC(=C(O)C(=C1)Br)Br
PubChem CID 67532
CAS RN 300-38-9
Other names (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid • (2S)-2-amino-3-(3,5-dibromo-4-hydroxy-phenyl)propanoic acid • (2S)-2-amino-3-(3,5-dibromo-4-hydroxy-phenyl)propionic acid • 300-38-9 • 3,5-Dibromo-L-tyrosine • C03224 • NCGC00014584 • NSC-210786 • SMR000058595 • EINECS 206-091-5 • NSC 210786 • beta-(3,5-Dibromo-4-hydroxyphenyl)alanine • NCIStruc2_001476 • MLS000069536 • 3,5 DIBROMOTYROSINE • CHEBI:28335 • NCI210786 • NCIStruc1_001842

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

Actions
Documentation
Support

"'Nay. We are but men.' Rock!" (Tenacious D)