Package name: (2R)-2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid

Package ID: 2148
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:08:54
Modified at 2016-09-03 23:08:54

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 23:08:54 | Modified at 2016-10-29 12:09:10 | [download zip]
Type Description Hash (SHA1)
Topology PBB-neutral.itp 8d94e06cf66ecccc2eb0b26adf64a760243c1785
Structure PBB-neutral.pdb 652bccbcf616d861371de20060aa56a010d537df

Compound details
Ligand code PBB
Molecule identifier A37F1C43BF826B2A
Displayed name (2R)-2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
Canonical IUPAC name (2R)-2-azanyl-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
Formula C10H12BrNO2S
Molecular weight 290.17
Charge 0
Number of atoms 27
SMILES S(C[C@H](N)C(=O)O)CC1=CC=C(C=C1)Br
PubChem CID 5289112
CAS RN 60115-02-8
Other names (2R)-2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid • (2R)-2-amino-3-[(4-bromophenyl)methylthio]propanoic acid • (2R)-2-amino-3-[(4-bromobenzyl)thio]propionic acid • S-(4-BROMOBENZYL)CYSTEINE

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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