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

Package ID: 1734
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	LAT.itp	080541d4806202147f28ab3b9a8931ad3b03e633
Structure	LAT.pdb	50f87b9942f50d40aeea730e2179f5c58264a027

Compound details
Ligand code	LAT
Molecule identifier	8C1ACDDE0D3FA2F6
Displayed name	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-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,6R)-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)O[C@@H]1CO)O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2CO
PubChem CID	6134
CAS RN	—
Other names	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-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,6R)-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,6R)-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,6R)-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,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol • 1336-90-9 • 35396-14-6 • 73824-63-2 • 89466-76-2 • 5965-66-2 • BGC-(4-1)GLB • C01970 • D-Glucose, 4-O-b-D-galactopyranosyl- (9CI) • D-Glucose, 4-O-beta-D-galactopyranosyl • Flowlac 100 • Lactose (8CI) • Lactosum anhydricum • GLB-(1-4)BGC • Pharmatosa DCL 21 • Pharmatose 325M • Sorbalac 400 • Super-Tab • Tablettose 70 • 4-O-beta-D-Galactopyranosyl-beta-D-glucopyranose • EINECS 227-751-9 • beta-D-Glucopyranose, 4-O-beta-D-galactopyranosyl- • CHEBI:36218 • beta-D-Galp-(1->4)-beta-D-Glcp • beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose • beta-D-galactopyranosyl-(1->4)-beta-D-glucose • beta-D-Lactose • Fast-flo • Tablettose 80 • nchembio828-comp2 • .beta.-D-Gal-(1-->4)-.beta.-D-Glc • GAL-(1-4)BGC • .beta.-Lactose • AIDS-334772 • LAT • AIDS334772 • GAL-(1-4)GLC • ZINC04095761 • Osmolactan • (+)-Lactose • 4-(beta-D-Galactosido)-D-glucose • 4-17-00-03066 (Beilstein Handbook Reference) • beta-Lactose • AI3-08876 • Aletobiose • BRN 0093796 • CCRIS 7078 • D-(+)-Lactose • D-Glucose, 4-O-beta-D-galactopyranosyl- • D-Lactose • EINECS 200-559-2 • AHL • Fast-flo Lactose • Galactinum • Lactin • Lactin (carbohydrate) • Lactobiose • Lactose Fast-flo • Lactose, anhydrous • Pharmatose 21 • Pharmatose 450M • Saccharum lactin • Tablettose • Zeparox EP • BGC-(4-1)GAL

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)