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

Package ID: 815
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:52
Modified at 2016-09-03 23:05:52

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 23:05:52 | Modified at 2016-09-03 23:05:52 | [download zip]
Type Description Hash (SHA1)
Topology ANO.itp eb027f7361eda0663d6ed1155a9c63aa2f08b629
Structure ANO.pdb d346dfaac8e81fd4422a43ecf9a72247d735a883

Compound details
Ligand code ANO
Molecule identifier 0130328DFE16FA81
Displayed name (5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Canonical IUPAC name (5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Formula C19H28O2
Molecular weight 288.43
Charge 0
Number of atoms 49
SMILES C4(=O)C[C@H]3CC[C@H]2[C@@H]1CCC(=O)[C@@]1(C)CC[C@@H]2[C@@]3(C)CC4
PubChem CID 440114
CAS RN -23354438400
Other names (5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione • (5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-quinone • 1229-12-5 • LMST02020058 • 5beta-Androstane-3,17-dione • C03772 • 5-BETA-ANDROSTANE-3,17-DIONE • ANO • 5beta-Androstanedione • Etiocholane-3,17-dione • Etiocholanedione • androstane-3,17-dione, (5beta)- • CHEBI:16985

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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