Package name: (1R,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol

Package ID: 2588
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:10:00
Modified at 2016-09-03 23:10:00

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 23:10:00 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology X09-neutral.itp 4633bb4f8931dccd9019b9aa31ca46baeeb7829c
Structure X09-neutral.pdb 809918257da9e2d2c0b8c256a1234f270788ed2c

Compound details
Ligand code X09
Molecule identifier 4D9C6366A0F52617
Displayed name (1R,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
Canonical IUPAC name (1R,2R,3R,7S,8R)-3-(aminomethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
Formula C8H16N2O3
Molecular weight 188.23
Charge 0
Number of atoms 29
SMILES NC[C@H]2N1CC[C@@H]([C@@H]1[C@@H](O)[C@@H]2O)O
PubChem CID 44470442
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

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