Package name: (5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Package ID: 890
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:02
Modified at 2016-09-03 23:06:02

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 23:06:02 | Modified at 2016-09-03 23:06:02 | [download zip]
Type Description Hash (SHA1)
Topology BDT.itp dbe27df6f0c92d07f6ac15b2c6bed565a75a4dec
Structure BDT.pdb cb80ad28a5c75fee91257399c2ee3ac4c7f518dc

Compound details
Ligand code BDT
Molecule identifier AA0F127DB631B060
Displayed name (5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Canonical IUPAC name (5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-oxidanyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Formula C19H30O2
Molecular weight 290.44
Charge 0
Number of atoms 51
SMILES [C@H]3(O)CC[C@H]4[C@@H]2CC[C@@H]1CC(=O)CC[C@]1(C)[C@H]2CC[C@]34C
PubChem CID 11302
CAS RN 571-22-2
Other names (5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one • 571-22-2 • 17beta-hydroxy-5beta-androstan-3-one • (5-beta,17-beta)-17-Hydroxyandrostan-3-one • 17-beta-Hydroxy-5-beta-androstan-3-one • 17beta-Hydroxyetiocholan-3-one • 5-beta-ANDROSTAN-3-ONE, 17-beta-HYDROXY- • 5-beta-Dht • 5beta,17beta-Hydroxyandrostan-3-one • 5beta-Androstan-17beta-ol-3-one • 5beta-Androstan-3-one, 17beta-hydroxy- (8CI) • Androstan-3-one, 17-hydroxy-, (5-beta,17-beta)- (9CI) • Androstan-3-one, 17-hydroxy-, (5beta,17beta)- (9CI) • Etiocholan-17-beta-ol-3-one • Etiocholan-17beta-ol-3-one • Etiocholane-17-beta-ol-3-one • NSC 15460 • 5beta-Dihydrotestosterone • C05293 • LMST02020069 • (5beta,17beta)-17-hydroxyandrostan-3-one • etiocholan-17-beta-ol-3-one (5betaDHT)

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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