Package name: (2R,3S,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: 1013
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:18
Modified at	2016-09-03 23:06:18
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	CBI.itp	b86c905cd7e73c75aca810baa853b10f53469f01
Structure	CBI.pdb	a543a6a91dbd338bd35d9aaee9ce76d625c06425

Compound details
Ligand code	CBI
Molecule identifier	CDD347ED32B151CD
Displayed name	(2R,3S,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,3S,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	10712
CAS RN	23315-16-4
Other names	(2R,3S,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,3S,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,3S,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,3S,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,3S,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 • 23315-16-4 • beta-D-Glc-(1->4)-D-Glc • ZINC04097113 • Cbi • 6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl) tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,4-triol • Cellobiose (8CI) • D-Glucose, 4-O-beta-D-glucopyranosyl- (6CI,9CI) • beta-D-Glc-(1-4)-D-Glc • beta-D-glucopyranose, 4-O-beta-D-glucopyranosyl- • 4-O-beta-D-glucopyranosyl-beta-D-glucopyranose • C7252_SIGMA • beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose • 4-(beta-D-Glucosido)-D-glucose • 4-O-beta-D-Glucopyranosyl-D-glucose • AI3-18877 • Cellose • D-(+)-Cellobiose • D-Cellobiose • D-Glucose, 4-O-beta-D-glucopyranosyl- • D-Glucosyl-beta-(1-4)-D-glucose • EINECS 208-436-5 • 1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose • C06422 • beta-Cellobiose • BGC-(1-4)BGC • D-Glucopyranose, 4-O-beta-D-glucopyranosyl- • CHEBI:36217 • BGC-(4-1)BGC • 22150_FLUKA • D-()-Cellobiose

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)