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


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


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

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Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

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
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


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (