Package name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Package ID: 1737
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:07:57
Modified at	2016-09-03 23:07:57
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	LBT.itp	3c0785170988ac4d48cc3b232ccd37e0a9134fc1
Structure	LBT.pdb	c291c78e442e712abfeda12edf61fa8f3aaefa57

Compound details
Ligand code	LBT
Molecule identifier	BD7860C9FE52F616
Displayed name	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Canonical IUPAC name	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
Formula	C12H22O11
Molecular weight	342.30
Charge	0
Number of atoms	45
SMILES	O2[C@@H](O[C@H]1[C@H](O)[C@H]([C@H](O[C@@H]1CO)O)O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2CO
PubChem CID	84571
CAS RN	14641-93-1
Other names	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol • (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol • (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-tetrahydropyranyl]oxy]tetrahydropyran-3,4,5-triol • (2R,3R,4S,5R,6S)-2-methylol-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol • (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol • 14641-93-1 • CHEBI:36219 • GLC-(4-1)GAL • beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose • beta-D-galactopyranosyl-(1->4)-alpha-D-glucose • 4-O-beta-D-Galactopyranosyl-alpha-D-glucopyranose • EINECS 238-691-8 • alpha-D-Glucopyranose, 4-O-beta-D-galactopyranosyl- • Anhydrous lactose (JP15) • D00046 • Lactose, anhydrous (JAN/NF) • 1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose • Anhydrous lactose • C00243 • beta-D-Galp-(1->4)-alpha-D-Glcp • ZINC04095793

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)