Package name: (2S)-2-amino-4-sulfanylbutanoic acid

Package ID: 1520
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:27
Modified at 2016-09-03 23:07:27

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 23:07:27 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology HCS-neutral.itp 8b690297ead7228631ed1b947cc6d445fed62421
Structure HCS-neutral.pdb 2d27721f26c12887714d0bdaf7a7ec66f1f9188b

Compound details
Ligand code HCS
Molecule identifier 343E193CC1392932
Displayed name (2S)-2-amino-4-sulfanylbutanoic acid
Canonical IUPAC name (2S)-2-azanyl-4-sulfanyl-butanoic acid
Formula C4H9NO2S
Molecular weight 135.18
Charge 0
Number of atoms 17
SMILES SCC[C@H](N)C(=O)O
PubChem CID 91552
CAS RN —
Other names (2S)-2-amino-4-sulfanylbutanoic acid • (2S)-2-amino-4-sulfanyl-butanoic acid • (2S)-2-amino-4-mercaptobutanoic acid • (2S)-2-amino-4-mercapto-butyric acid • 6027-13-0 • CHEBI:17588 • 2-AMINO-4-MERCAPTO-BUTYRIC ACID • HCS • Butanoic acid, 2-amino-4-mercapto- (VAN) • Butyric acid, 2-amino-4-mercapto- (8CI) • Butyric acid, 2-amino-4-mercapto-, L- (8CI) • EINECS 227-891-0 • Homocysteine (VAN) • NSC 118376 • NSC 43117 • C00155 • L-2-Amino-4-mercaptobutyric acid • 2-Amino-4-mercaptobutyric acid (VAN)

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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