Package name: (2R)-2-amino-3-methylsulfanylpropanoic acid

Package ID: 2387
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:28
Modified at 2016-09-03 23:09:28

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 23:09:28 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SMC-neutral.itp 3710fd500d276167dcae0d9bced5eafa782ca12c
Structure SMC-neutral.pdb fa743e4ae57bcc6feb46e5fb823a4cff91012a53

Compound details
Ligand code CYM
Molecule identifier 39960D78461F83D2
Displayed name (2R)-2-amino-3-methylsulfanylpropanoic acid
Canonical IUPAC name (2R)-2-azanyl-3-methylsulfanyl-propanoic acid
Formula C4H9NO2S
Molecular weight 135.18
Charge 0
Number of atoms 17
SMILES S(C[C@H](N)C(=O)O)C
PubChem CID 24417
CAS RN —
Other names (2R)-2-amino-3-methylsulfanylpropanoic acid • (2R)-2-amino-3-methylsulfanyl-propanoic acid • (2R)-2-amino-3-(methylthio)propanoic acid • (2R)-2-amino-3-(methylthio)propionic acid • 19651-44-6 • 7728-98-5 • Alanine, 3-(methylthio)-, L- (8CI) • ST5307176 • EINECS 214-701-6 • L-Cysteine, S-methyl- (9CI) • NSC 15387 • 66560_FLUKA • (R)-2-Amino-3-(methylmercapto)propionic acid • EINECS 243-203-1 • CYM • S-Methyl-DL-cysteine • Cysteine, S-methyl- • EINECS 231-787-0 • Methylcysteine, L- • USAF CB-24 • CCRIS 1972 • M6626_SIGMA

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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