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

Package ID: 877
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:00
Modified at 2016-09-03 23:06:00

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 23:06:00 | Modified at 2016-09-03 23:06:00 | [download zip]
Type Description Hash (SHA1)
Topology B81.itp 15e56b6fddd860615902ca0a7547884feb1af8f4
Structure B81.pdb 0875af39aa51e64d222172bc1f3f07dbf61dacdd

Compound details
Ligand code B81
Molecule identifier 67D76D88BAC44DB2
Displayed name (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Canonical IUPAC name (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Formula C19H30O2
Molecular weight 290.44
Charge 0
Number of atoms 51
SMILES [C@H]4(O)CC[C@]1(C(=CC[C@@H]2[C@@H]1CC[C@@]3([C@@H](O)CC[C@@H]23)C)C4)C
PubChem CID 10634
CAS RN 521-17-5
Other names (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol • 521-17-5 • Androstenediol (JAN) • D00179 • Tetrabol • Tetrabol (TN) • 3beta,17beta-Dihydroxy-5-androstene • 3beta,17beta-Dihydroxyandrost-5-ene • Androst-5-ene-3beta,17beta-diol • Androstenediol • C04295 • (3-beta,17-beta)-Androst-5-ene-3,17-diol • ANDROST-5-ENE-3-beta,17-beta-DIOL • Androst-5-ene-3,17-diol, (3-beta,17-beta)- (9CI) • Androst-5-ene-3,17-diol, (3beta,17beta)- (9CI) • Androst-5-enediol (VAN) • EINECS 208-306-8 • Hermaphrodiol • NSC 12163 • delta(sup 5)-Androstene-3-beta,17-beta-diol • delta(sup 5)-Androstenediol • CHEBI:2710 • Androst-5-enediol • BB_NC-0143 • LMST02020005 • (3beta,17beta)-androst-5-ene-3,17-diol • ZINC03814414

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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