Package name: N-(1,3-benzothiazol-6-yl)-2-oxochromene-3-carboxamide

Package ID: 2847
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:42
Modified at 2016-09-03 23:10:42

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 23:10:42 | Modified at 2016-09-03 23:10:42 | [download zip]
Type Description Hash (SHA1)
Topology SAMPL5_044.itp 45fd91cb62e3881e8bb1f019d33fe96930bfaeb2
Structure SAMPL5_044.pdb 85a00762738624b3180c1b79d4144568d962d9bd

Compound details
Ligand code UNL
Molecule identifier D4611A9732E59AB6
Displayed name N-(1,3-benzothiazol-6-yl)-2-oxochromene-3-carboxamide
Canonical IUPAC name N-(1,3-benzothiazol-6-yl)-2-oxidanylidene-chromene-3-carboxamide
Formula C17H10N2O3S
Molecular weight 322.34
Charge 0
Number of atoms 33
SMILES C(=O)(NC2=CC1=C(N=CS1)C=C2)C4=CC3=CC=CC=C3OC4=O
PubChem CID 16823655
CAS RN 922879-11-6
Other names N-(1,3-benzothiazol-6-yl)-2-oxochromene-3-carboxamide • N-(1,3-benzothiazol-6-yl)-2-oxo-chromene-3-carboxamide • N-(1,3-benzothiazol-6-yl)-2-oxo-3-chromenecarboxamide • N-(1,3-benzothiazol-6-yl)-2-keto-chromene-3-carboxamide

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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