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

Package ID: 1055
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 23:06:24 | Modified at 2016-10-29 11:59:46 | [download zip]
Type Description Hash (SHA1)
Topology CHO-neutral.itp 1d7021a0a422753ca8c07a6a67bea5cf30881139
Structure CHO-neutral.pdb 3f4df181267468b37adb7fec1a08915441bfbe5e

Compound details
Ligand code CHO
Molecule identifier 53371DF630D69E08
Displayed name 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Canonical IUPAC name 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid
Formula C26H43NO5
Molecular weight 449.63
Charge 0
Number of atoms 75
SMILES N(C(=O)CC[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]2CC[C@]34C)CC(=O)O
PubChem CID 12544
CAS RN 640-79-9
Other names 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid • 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]acetic acid • 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid • 640-79-9 • 36258-33-0 • N-(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)glycine • NCI60_028901 • C05466 • Glycochenodeoxycholate • [(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]acetic acid • Chenodeoxycholylglycine • GLYCOCHENODEOXYCHOLIC ACID • Glycine chenodeoxycholate • Glycine, N-((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)- • CHEBI:36274

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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