Package name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide

Package ID: 2851
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_048.itp f7cc1782b09c41d0cdd140d4fa9a212f38f10328
Structure SAMPL5_048.pdb 869456ddc334634549901edc29cea0184445bc01

Compound details

Ligand code UNL
Molecule identifier 0BA3949E2121FA66
Displayed name N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide
Canonical IUPAC name N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide
Formula C17H11N3O2S
Molecular weight 321.35
Charge 0
Number of atoms 34
SMILES C1(=CC=CC(=C1)C3=NC2=CC=CC=C2S3)NC(=O)C4=CC=NO4
PubChem CID 18587259
CAS RN 941957-46-6
Other names N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,2-oxazole-5-carboxamide • N-[3-(1,3-benzothiazol-2-yl)phenyl]isoxazole-5-carboxamide • N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-isoxazolecarboxamide

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)