Package name: (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanoic acid

Package ID: 2555
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:55
Modified at 2016-09-03 23:09:55

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 23:09:55 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology VAS-neutral.itp f73df0d032704432a34934226f0561ebe83fe124
Structure VAS-neutral.pdb 0d99396a18537f299ed4c7f276d6a8c24b526f82

Compound details
Ligand code CPV
Molecule identifier C837EC6F2786E115
Displayed name (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanoic acid
Canonical IUPAC name (2S,4S,5S)-5-azanyl-6-cyclohexyl-4-oxidanyl-2-propan-2-yl-hexanoic acid
Formula C15H29NO3
Molecular weight 271.40
Charge 0
Number of atoms 48
SMILES [C@H](N)(CC1CCCCC1)[C@@H](O)C[C@H](C(=O)O)C(C)C
PubChem CID 5287976
CAS RN —
Other names (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanoic acid • (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid • (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-isopropylhexanoic acid • (2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-propan-2-yl-hexanoic acid • CPV

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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