Package name:

Package ID: 1437
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:15
Modified at 2016-09-03 23:07:15

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 23:07:15 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology G34-ion-1.itp 29534bc35e2b18ac5d88598d09ac4fb855e28584
Structure G34-ion-1.pdb c428a7c4e45f44ea0291d1d2b5f16342bc186bae

Compound details
Ligand code UNL
Molecule identifier 4DC7ACAA1EA8D562
Displayed name
Canonical IUPAC name
Formula C30H48NO4S
Molecular weight 518.77
Charge 1
Number of atoms 84
SMILES S([C@H]1C[C@@H]2[NH+](C)[C@H](C1)CC2)CC(O[C@H]5[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@H]([C@H](O)[C@@](C=C)(C)C5)C)=O
PubChem CID 51654210
CAS RN 224452-66-8
Other names

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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