Package name: N-[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]adamantane-1-carboxamide

Package ID: 725
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:41
Modified at 2016-09-03 23:05:41

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 23:05:41 | Modified at 2016-09-03 23:05:41 | [download zip]
Type Description Hash (SHA1)
Topology A6B.itp 8cade77ed8d3630e47eed0a21666b81bbf3fe21e
Structure A6B.pdb dcc641aa802783df36991dd62eb491ca3b9868cb

Compound details
Ligand code A6B
Molecule identifier BEAB7E0B2705CC80
Displayed name N-[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]adamantane-1-carboxamide
Canonical IUPAC name N-[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]adamantane-1-carboxamide
Formula C27H44N4O3S
Molecular weight 504.73
Charge 0
Number of atoms 79
SMILES S4[C@@H](CCCCC(=O)NCCCCCCNC(=O)C23CC1CC(CC(C1)C2)C3)[C@@H]5[C@H](C4)NC(=O)N5
PubChem CID 46943434
CAS RN —
Other names

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

Actions
Documentation
Support

"A Lady Shaves Her Legs" (C. Meijering)