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

Package ID: 899
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:03
Modified at 2016-09-03 23:06:03

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 23:06:03 | Modified at 2016-09-03 23:06:03 | [download zip]
Type Description Hash (SHA1)
Topology BH7-ion-1.itp edc53d0d68e3cd9256ccd5b8899444f1f10a3402
Structure BH7-ion-1.pdb 9d49a0c88521791ec753962f9b0de01f78b99a3d

Compound details
Ligand code BH7
Molecule identifier 3C0D9BED285D8747
Displayed name 6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
Canonical IUPAC name 6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
Formula C16H26N3O4S
Molecular weight 356.46
Charge -1
Number of atoms 50
SMILES S1[C@@H](CCCCC(=O)NCCCCCC([O-])=O)[C@@H]2[C@H](C1)NC(=O)N2
PubChem CID 40511317
CAS RN 72040-64-3
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

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