Package name: (2S)-2-azaniumyl-3-(3,5-dibromo-4-hydroxyphenyl)propanoate

Package ID: 1144
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:35
Modified at 2016-09-03 23:06:35

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-ion-1.itp e7310ad2a183c5fe7471bc52d395650b1f13f694
Structure DBY-ion-1.pdb a66532311accca1ddad201b3034bf96a088fa825

Compound details
Ligand code DBY
Molecule identifier 324E21D005F49BE3
Displayed name (2S)-2-azaniumyl-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
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 [C@@H]([NH3+])(C(=O)[O-])CC1=CC(=C(O)C(=C1)Br)Br
PubChem CID 67532
CAS RN 300-38-9
Other names (2S)-2-azaniumyl-3-(3,5-dibromo-4-hydroxyphenyl)propanoate • (2S)-2-azaniumyl-3-(3,5-dibromo-4-hydroxy-phenyl)propanoate • (2S)-2-ammonio-3-(3,5-dibromo-4-hydroxyphenyl)propanoate • (2S)-2-ammonio-3-(3,5-dibromo-4-hydroxy-phenyl)propionate • ZINC00057299

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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