Chemical Components in the PDB

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0BD : Summary

Code

0BD

One-letter code

X

Molecule name

3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranosyl-beta-D-glucopyranoside

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2R,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-(2,6-dimethylheptan-4-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C21 H40 O11

Formal charge

0

Molecular weight

468.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(C)CC(CC(C)C)O[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.6.1 CC(C)CC(CC(C)C)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical SMILES CACTVS 3.352 CC(C)CC(CC(C)C)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)CC(CC(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O

IUPAC InChI

InChI=1S/C21H40O11/c1-9(2)5-11(6-10(3)4)29-20-18(28)16(26)19(13(8-23)31-20)32-21-17(27)15(25)14(24)12(7-22)30-21/h9-28H,5-8H2,1-4H3/t12-,13+,14+,15-,16+,17-,18+,19+,20+,21+/m0/s1

IUPAC InChI key

RCXNRCWFTSDLDY-RDEKNSNJSA-N
0BD

wwPDB Information

Atom count

72 (32 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned