Package name: (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

Package ID: 821
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:53
Modified at 2016-09-03 23:05:53

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 23:05:53 | Modified at 2016-09-03 23:05:53 | [download zip]
Type Description Hash (SHA1)
Topology AON.itp 7cc775211a8d801e88d05203689873b0c819d5c5
Structure AON.pdb 59455e4e4e4e36dc09c19acbc55c1bcef9bc766c

Compound details
Ligand code AON
Molecule identifier F2D568588FD70C15
Displayed name (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Canonical IUPAC name (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Formula C19H32O2
Molecular weight 292.46
Charge 0
Number of atoms 53
SMILES [C@@H]4(O)C[C@@H]3CC[C@@H]1[C@H](CC[C@@]2([C@H](O)CC[C@@H]12)C)[C@@]3(C)CC4
PubChem CID 446934
CAS RN —
Other names (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol • 5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL • AON • 5alpha-androstane-3beta,17alpha-diol • CHEBI:40836

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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