Package name: (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

Package ID: 1208
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:44
Modified at 2016-09-03 23:06:44

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 23:06:44 | Modified at 2016-09-03 23:06:44 | [download zip]
Type Description Hash (SHA1)
Topology DIQ-neutral.itp b2bf5941bdc135aeee51f9e3ca9febe9c4cb1a12
Structure DIQ-neutral.pdb 670f75381bba9d3ba3724d0a7da525322bd652d0

Compound details
Ligand code DIQ
Molecule identifier AD23E4D35D0604B0
Displayed name (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
Canonical IUPAC name (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
Formula C11H19NO2
Molecular weight 197.28
Charge 0
Number of atoms 33
SMILES CN2[C@H](C(=O)O)C[C@@H]1CCCC[C@@H]1C2
PubChem CID 5288070
CAS RN —
Other names (3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid • 2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID

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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