Package name: (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid

Package ID: 1006
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 CAL-neutral.itp 43899dbccb1b0acc2a64ee0038aabb6c1dffd106
Structure CAL-neutral.pdb f0385d6f908502d1e3def6faf7d8407ac4a98825

Compound details
Ligand code CAL
Molecule identifier FC88244F9BE1CFF3
Displayed name (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid
Canonical IUPAC name (2R,4S,5S)-5-azanyl-6-cyclohexyl-2-(2-methylpropyl)-4-oxidanyl-hexanoic acid
Formula C16H31NO3
Molecular weight 285.43
Charge 0
Number of atoms 51
SMILES [C@H](N)(CC1CCCCC1)[C@@H](O)C[C@H](C(=O)O)CC(C)C
PubChem CID 6323244
CAS RN —
Other names (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid • (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoic acid • (2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-isobutylhexanoic acid • CAL • 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC 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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