Package name: 4,6-dideoxy-4-{[(1s,2r,3r,4s,5s)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-d-allopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranose

Package ID: 2516
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:09:48
Modified at	2016-09-03 23:09:48
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

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

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	TXT-ion-1.itp	c1a046d5f52d7ba6b884bc2324b3e5eadd174d4d
Structure	TXT-ion-1.pdb	424e8818d6a205de4566b26fcc0d4a8deb479195

Compound details
Ligand code	TXT
Molecule identifier	25347B7033A2F645
Displayed name	4,6-dideoxy-4-{[(1s,2r,3r,4s,5s)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-d-allopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranosyl-(1->4)-alpha-d-glucopyranose
Canonical IUPAC name
Formula	C31H56NO23
Molecular weight	810.78
Charge	1
Number of atoms	111
SMILES	[C@H]5([NH2+][C@H]1C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)[C@H]([C@@H](O[C@H]2[C@H](O)[C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@H]([C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@H]([C@H](O[C@@H]4CO)O)O)O)O)O[C@@H]5C)O
PubChem CID	—
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)