Package name: N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide

Package ID: 2296
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:15
Modified at 2016-09-03 23:09:15

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 23:09:15 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology QUX.itp 5f085da03a13575bcb57f1131d4c065d61b78f6d
Structure QUX.pdb 7c7cdf89be54fa0db14ca17556f157fab955f74b

Compound details
Ligand code QUX
Molecule identifier 576E05142E3E922F
Displayed name N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide
Canonical IUPAC name N-[(3S,4S,5R)-1-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4,5-bis(oxidanyl)nonadecan-3-yl]hexacosanamide
Formula C51H101NO8
Molecular weight 856.36
Charge 0
Number of atoms 161
SMILES C(=O)(N[C@@H](CC[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
PubChem CID 9811322
CAS RN —
Other names N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-3-yl]hexacosanamide • N-[(1S,2S,3R)-2,3-dihydroxy-1-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]ethyl]heptadecyl]hexacosanamide • N-[(1S,2S,3R)-2,3-dihydroxy-1-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]ethyl]heptadecyl]hexacosanamide • N-[(1S,2S,3R)-2,3-dihydroxy-1-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]ethyl]heptadecyl]cerotamide

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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