Package name: (2S)-2-azaniumyl-4-ethylsulfanylbutanoate

Package ID: 1337
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:02
Modified at 2016-09-03 23:07:02

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 23:07:02 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology ESC-ion-1.itp a0a402b3076f9650f91541460ac4da5e2ff4b5fd
Structure ESC-ion-1.pdb ddbc7d21db9e30c3e6c7fb37a719a4c31b52c8f3

Compound details
Ligand code ESC
Molecule identifier F8AECA92BF9C0444
Displayed name (2S)-2-azaniumyl-4-ethylsulfanylbutanoate
Canonical IUPAC name (2S)-2-azanyl-4-ethylsulfanyl-butanoic acid
Formula C6H13NO2S
Molecular weight 163.23
Charge 0
Number of atoms 23
SMILES S(CC)CC[C@H]([NH3+])C([O-])=O
PubChem CID 25674
CAS RN 13073-35-3
Other names (2S)-2-azaniumyl-4-ethylsulfanylbutanoate • (2S)-2-azaniumyl-4-ethylsulfanyl-butanoate • (2S)-2-ammonio-4-(ethylthio)butanoate • (2S)-2-ammonio-4-(ethylthio)butyrate • ZINC01532201

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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