Package name: (2S)-2-azanyl-6-[[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid

Package ID: 2547
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:53
Modified at 2016-09-03 23:09:53

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 23:09:53 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology UZ9-ion-1.itp 98df5459d3b4d7e181b85cb7a5286a901429e552
Structure UZ9-ion-1.pdb 28e94ae14d77cd903389530b68808e228c4210da

Compound details
Ligand code UZ9
Molecule identifier 156C10828D6598F3
Displayed name (2S)-2-azanyl-6-[[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
Canonical IUPAC name (2S)-2-azanyl-6-[[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanylidene-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
Formula C30H50N2O4
Molecular weight 502.74
Charge 0
Number of atoms 86
SMILES C(=O)(NCCCC[C@H]([NH3+])C([O-])=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]2CC[C@@H]1CC(=O)CC[C@]1(C)[C@H]2CC[C@]34C
PubChem CID 657015
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)

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

"Making merry out of nothing, like in refugee camp" (Gogol Bordello)