Package name: 5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoate

Package ID: 956
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:10
Modified at 2016-09-03 23:06:10


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 23:06:10 | Modified at 2016-09-03 23:06:10 | [download zip]
Type Description Hash (SHA1)
Topology BTN-ion-1.itp 1c9fca755b72416053ee26bb914eb515b4906a90
Structure BTN-ion-1.pdb 65c88d2a1235e7025e31cab665c0903b1db35784

Compound details

Ligand code BTN
Molecule identifier 14D47CBFC5684C7D
Displayed name 5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoate
Canonical IUPAC name 5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
Formula C10H15N2O3S
Molecular weight 243.30
Charge -1
Number of atoms 31
SMILES S1[C@@H](CCCCC([O-])=O)[C@@H]2[C@H](C1)NC(=O)N2
PubChem CID 6560210
CAS RN 58-85-5
Other names 5-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]pentanoate • 5-[(3aR,6S,6aS)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]valerate • ZINC03830316


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