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

Package ID: 2390
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:29
Modified at 2016-09-03 23:09:29

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 23:09:29 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology SNR-neutral.itp 1e6142f3ee3c02d3d69f8178edaa4f5660b6425d
Structure SNR-neutral.pdb e829b8f5d2be6ba22cd929a849298cd4a1561192

Compound details
Ligand code SNR
Molecule identifier 9A71B43D184569D2
Displayed name 4-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]butanoic acid
Canonical IUPAC name 4-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoic acid
Formula C9H14N2O3S
Molecular weight 230.28
Charge 0
Number of atoms 29
SMILES S1[C@@H](CCCC(O)=O)[C@@H]2[C@H](C1)NC(=O)N2
PubChem CID 446903
CAS RN —
Other names 4-[(3aR,6S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]butanoic acid • 4-[(3aR,6S,6aS)-2-keto-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-6-yl]butyric acid • 4-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-BUTYRIC ACID • NORBIOTIN • SNR

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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