Package name: (2R,3R,4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoic acid

Package ID: 1009
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:18
Modified at 2016-09-03 23:06:18

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 23:06:18 | Modified at 2016-10-29 11:59:45 | [download zip]
Type Description Hash (SHA1)
Topology CAV-neutral.itp e7c3b07506b63e7dc885c6a858fda1a9bd91333c
Structure CAV-neutral.pdb 530b30ca00f39a6df974c27562414727105c2ab3

Compound details
Ligand code CAV
Molecule identifier 2959F5CC1FBF03AA
Displayed name (2R,3R,4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoic acid
Canonical IUPAC name (2R,3R,4R,5S)-5-azanyl-6-cyclohexyl-3,4-bis(oxidanyl)-2-propan-2-yl-hexanoic acid
Formula C15H29NO4
Molecular weight 287.40
Charge 0
Number of atoms 49
SMILES [C@@H](N)([C@@H](O)[C@H](O)[C@H](C(=O)O)C(C)C)CC1CCCCC1
PubChem CID 5287883
CAS RN —
Other names (2R,3R,4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoic acid • (2R,3R,4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-isopropyl-hexanoic acid • (2R,3R,4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-isopropylhexanoic acid • (2R,3R,4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-yl-hexanoic acid • CAV

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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