Package name: (2S,3R,11bR)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine

Package ID: 852
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:57
Modified at 2016-09-03 23:05:57

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 23:05:57 | Modified at 2016-09-03 23:05:57 | [download zip]
Type Description Hash (SHA1)
Topology B2Q-neutral.itp f0cfff7cd7f874a313f94f484f0b3e9d95dd0f26
Structure B2Q-neutral.pdb 5b5a0908a4c6d4e29b62f6a42112b51d50a15745

Compound details
Ligand code B2Q
Molecule identifier DDC7623EEED85FF2
Displayed name (2S,3R,11bR)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
Canonical IUPAC name (2S,3R,11bR)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
Formula C19H30N2O2
Molecular weight 318.46
Charge 0
Number of atoms 53
SMILES C3N2[C@@H](C1=CC(=C(OC)C=C1CC2)OC)C[C@H](N)[C@@H]3CCCC
PubChem CID 44543662
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

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