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

Package ID: 1050
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:06:23
Modified at 2016-09-03 23:06:23

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 23:06:23 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology CHD-ion-1.itp b7883d23a58ecc5f59263961f5eee43a96d912d6
Structure CHD-ion-1.pdb f4aa6e2db4e6ac2fba946f1f321fad54991d0721

Compound details
Ligand code CHD
Molecule identifier F1161E156B906C18
Displayed name (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Canonical IUPAC name (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Formula C24H39O5
Molecular weight 407.57
Charge -1
Number of atoms 68
SMILES C(C([O-])=O)C[C@@H](C)[C@H]3CC[C@H]4[C@@H]2[C@H](O)C[C@@H]1C[C@H](O)CC[C@]1(C)[C@H]2C[C@H](O)[C@]34C
PubChem CID 5460314
CAS RN 81-25-4
Other names (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate • (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valerate • 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate • 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate • CHEBI:29747

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

Actions
Documentation
Support

"I'm Gonna Get Medieval On Your Ass" (Pulp Fiction)