Package name: (2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoic acid

Package ID: 1071
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:26
Modified at 2016-09-03 23:06:26

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 23:06:26 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology CME-neutral.itp a46561b7541ba4eb663f8e4e930ce8e5ae091d77
Structure CME-neutral.pdb 31625319902f1374acb25877e34e6837c0168f43

Compound details
Ligand code CME
Molecule identifier 03F47924D5B55819
Displayed name (2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoic acid
Canonical IUPAC name (2R)-2-azanyl-3-(2-hydroxyethyldisulfanyl)propanoic acid
Formula C5H11NO3S2
Molecular weight 197.27
Charge 0
Number of atoms 22
SMILES S(C[C@H](N)C(=O)O)SCCO
PubChem CID 170018
CAS RN 38254-63-6
Other names (2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoic acid • (2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propionic acid • 38254-63-6 • L-Alanine, 3-((2-hydroxyethyl)dithio)- • L-Cyssme • S-(2-Hydroxyethylmercapto)-L-cysteine • L-Cysteine, mercaptoethanol mixed disulfide • NSC689429

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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