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

Package ID: 2342
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:09:22
Modified at	2016-09-03 23:09:22
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

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

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	S5H-ion-1.itp	62de860e7ccea479535f4f691212bbd29a158732
Structure	S5H-ion-1.pdb	0d476613b0d47e8e2cb06c0a88aa826dd64b4498

Compound details
Ligand code	S5H
Molecule identifier	BE14F6695D238B6E
Displayed name	4-[[(3S,5S,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoic acid
Canonical IUPAC name	4-[[(3S,5S,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxidanylidene-butanoic acid
Formula	C25H37O5
Molecular weight	417.56
Charge	-1
Number of atoms	67
SMILES	[C@H]4(OC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H]2CC[C@]1(C)[C@@H](C(=O)C)CC[C@H]1[C@@H]2CC[C@H]3C4
PubChem CID	5289324
CAS RN	—
Other names

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)