| Package ID: 1890 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:08:18 |
| Modified at | 2016-09-03 23:08:18 |
Abstract | |
| The topology was generated using MOL2FF. | |
Chemical structure |
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General view |
Detailed view
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References |
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No citations associated with these parameters. | |
These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).
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.
Score 1/5 "These parameters are not validated yet"
Computed validation values
| Type | Description | Hash (SHA1) |
|---|---|---|
| Topology | MET1.itp | 8b8c5520414e037515095c6baa38370d816d9ccc |
| Structure | MET1.pdb | 6c24f4029b302d2a663b17b11f8ca62f67a9babe |
Compound details |
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| Ligand code | MET1 |
| Molecule identifier | D2857C78FAFBC634 |
| Displayed name | (2S)-2-amino-4-methylsulfanylbutanoic acid |
| Canonical IUPAC name | (2S)-2-azanyl-4-methylsulfanyl-butanoic acid |
| Formula | C5H11NO2S |
| Molecular weight | 149.21 |
| Charge | 0 |
| Number of atoms | 20 |
| SMILES | S(CC[C@H](N)C(=O)O)C |
| PubChem CID | 6137 |
| CAS RN | — |
| Other names | (2S)-2-amino-4-methylsulfanylbutanoic acid • (2S)-2-amino-4-methylsulfanyl-butanoic acid • (2S)-2-amino-4-(methylthio)butanoic acid • (2S)-2-amino-4-(methylthio)butyric acid • 26062-47-5 • 58576-49-1 • 24425-78-3 • 3654-96-4 • L-Methionine-35S • (S)-2-Amino-4-(methylmercapto)butyric acid • nchembio.2007.56-comp4 • 64319_FLUKA • D00019 • L-Methionine (JP15) • L-Methionine Z • L-Methionine Z (TN) • L-2-Amino-4-(methylthio)butanoic acid • InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8 • (L)-Methionine • (S)-2-Amino-4-(methylthio)butanoic acid • 2-Amino-4-(methylthio)butyric acid, (S)- • 2-Amino-4-methylthiobutanoic acid (S)- • CCRIS 5528 • CCRIS 5536 • EINECS 200-562-9 • HSDB 4317 • L(-)-Amino-gamma-methylthiobutyric acid • L-Homocysteine, S-methyl- • L-Methioninum • L-alpha-Amino-gamma-methylmercaptobutyric acid • L-alpha-Amino-gamma-methylthiobutyric acid • L-gamma-Methylthio-alpha-aminobutyric acid • Liquimeth • Methionine (VAN) • Methionine [USAN:INN] • Methioninum [INN-Latin] • Metionina [DCIT] • NSC 22946 • Toxin WAR (Bacillus thuringiensis strain PS205C) • h-Met-h • CHEBI:16643 • M8439_SIAL • NCGC00160620-01 • (S)-(+)-Methionine • Acimethin • Methionine, L- (8CI) • S-Methyl-L-homocysteine • Soft tissue sarcoma-associated protein (human clone WO2004048938-SEQID-1139) • gamma-Methylthio-alpha-aminobutyric acid • h-Met-oh • C-11 Met • C-11 Methionine • L-Methionine, labeled with carbon-11 • Methionine C 11 • carbon-11 methionine • L-Methionin • Methionine (USP) • C00073 • L-2-Amino-4methylthiobutyric acid • nchembio816-comp7 • M5308_SIGMA • (2S)-2-amino-4-(methylsulfanyl)butanoic acid • (S)-2-amino-4-(methylthio)butyric acid • M9625_SIAL • L-Methionine, homopolymer • NSC 118113 • Poly-L-methionine • Polymethionine • (S)-methionine • (35S)Methionine |
License |
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| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | MOL2FF (http://mol2ff.icsn.cnrs-gif.fr) |
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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