Package name: ethyl 3-amino-4,5,6-trimethylthieno[4,5-e]pyridine-2-carboxylate

Package ID: 2825
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:38
Modified at 2016-09-03 23:10:38

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 23:10:39 | Modified at 2016-09-03 23:10:39 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_002.itp 9ecdcedbaa77d5a55093650a5e2d79f96d902b89
Structure SAMPL5_002.pdb bef70f0a3927b04ad4c4f4e78d5387009c4eab22

Compound details
Ligand code UNL
Molecule identifier 7C5A2134073EF009
Displayed name ethyl 3-amino-4,5,6-trimethylthieno[4,5-e]pyridine-2-carboxylate
Canonical IUPAC name ethyl 3-azanyl-4,5,6-trimethyl-thieno[2,3-b]pyridine-2-carboxylate
Formula C13H16N2O2S
Molecular weight 264.34
Charge 0
Number of atoms 34
SMILES C(OC(C2=C(N)C1=C(C(=C(N=C1S2)C)C)C)=O)C
PubChem CID 689794
CAS RN —
Other names ethyl 3-amino-4,5,6-trimethylthieno[4,5-e]pyridine-2-carboxylate • ethyl 3-amino-4,5,6-trimethyl-thieno[4,5-e]pyridine-2-carboxylate • 3-amino-4,5,6-trimethyl-2-thieno[4,5-e]pyridinecarboxylic acid ethyl ester • 3-amino-4,5,6-trimethyl-thieno[4,5-e]pyridine-2-carboxylic acid ethyl ester • ZINC00059427 • IDI1_008635 • ZERO/005380 • Oprea1_390957 • IFLab1_000416 • Oprea1_085977 • 3-Amino-4,5,6-trimethyl-thieno[2,3-b]pyridine-2-carboxylic acid ethyl ester • BAS 00635060

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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