Package name: (1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Package ID: 1004
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:17
Modified at 2016-09-03 23:06:17

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 23:06:17 | Modified at 2016-10-29 11:59:45 | [download zip]
Type Description Hash (SHA1)
Topology CAH.itp a41269ae70b2acee65370c8b616b95b5f3fea782
Structure CAH.pdb d5446644b72bf783d98b121694a0a3b34606b526

Compound details
Ligand code CAH
Molecule identifier D89C805CBCDCC094
Displayed name (1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Canonical IUPAC name (1R,2R,4R)-4,7,7-trimethyl-2-oxidanyl-bicyclo[2.2.1]heptan-5-one
Formula C10H16O2
Molecular weight 168.24
Charge 0
Number of atoms 28
SMILES [C@@H]1(O)C[C@]2(C(=O)C[C@@H]1C2(C)C)C
PubChem CID 447414
CAS RN —
Other names (1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one • (1R,4R,5R)-5-hydroxy-1,7,7-trimethyl-norbornan-2-one • (1R,4R,5R)-5-hydroxy-1,7,7-trimethyl-2-norbornanone • (1R,4R,5R)-5-hydroxy-1,7,7-trimethyl-bicyclo[2.2.1]heptan-2-one • CHEBI:15398 • 5-EXO-HYDROXYCAMPHOR • CAH

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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