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
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

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

preprocessor output "grompp-compatible"

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

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)