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

Package ID: 555
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:17
Modified at 2016-09-03 23:05:17

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 23:05:17 | Modified at 2016-09-03 23:05:17 | [download zip]
Type Description Hash (SHA1)
Topology 3CU-neutral.itp 195186d4f7929c74037d73fffddbdb046e623437
Structure 3CU-neutral.pdb 422b23140dfd388f8997824f8a415a233e105001

Compound details
Ligand code 3CU
Molecule identifier C6652EECB1BADC7E
Displayed name (1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol
Canonical IUPAC name (1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol
Formula C8H15NO5
Molecular weight 205.21
Charge 0
Number of atoms 29
SMILES C2N1[C@H](CO)[C@@H](O)[C@@H]([C@H]1[C@H](O)[C@H]2O)O
PubChem CID 9859098
CAS RN —
Other names (1R,2R,3R,6S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol • (1R,2R,3R,6S,7S,8R)-3-methylolpyrrolizidine-1,2,6,7-tetrol

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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