Package name: (2S)-2-amino-6-[[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-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: 2548
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-neutral.itp 0abe6cb9c7c2632a6e4675e7bd664d352f248ef3
Structure UZ9-neutral.pdb 5acfffa932789e11ff796404068255b0f05fbf20

Compound details
Ligand code UZ9
Molecule identifier 143B84F5DCBC0849
Displayed name (2S)-2-amino-6-[[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-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](N)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 (2S)-2-amino-6-[[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid • (2S)-2-amino-6-[[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]hexanoic acid • (2S)-2-amino-6-[[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-3-keto-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid • (2S)-2-AMINO-6-({(4R)-4-[(10R,13S)-10,13-DIMETHYL-3-OXOHEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL]PENTANOYL}AMINO)HEXANOIC ACID • UZ9

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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