Grupo de Modelizaci? y Dise? molecular

Supporting Information:
(PDB files for the 5-thio-pyranose Monosaccharides)

Optimized most stable conformations of compounds 1-8 at PCM-B3LYP/6-31+G* theoretical level (in parentheses relative energy)

Compound 1 (5-thio-alpha-L-fucopyranose)

¹C₄ / t g- t t (0.00 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- g+ g- (0.54 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- g+ g+ (0.73 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t t (0.87 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g+ g+ (0.89 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- t g+ (0.96 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g- t (1.05 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g+ g- (1.06 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ t t t (1.48 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ g+ g+ g+ (1.67 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ g+ g+ g- (1.71 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ g+ g- t (1.71 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g+ (1.74 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t g+ g- (1.99 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ t t g+ (2.36 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t t t (2.67 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g+ g- g- (4.02 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g- t (4.08 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g- g- (4.20 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g+ g- t (4.22 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g- t (4.22 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- t g+ (4.26 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t g+ (4.49 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₅ / t g- g- t (5.18 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₅ / t g+ g- t (5.87 kcal/mol) , (PDB 3D view) / (PDB download)
³S₁ / t t t t (6.15 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t t t t (6.57 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t t g+ g+ (7.81 kcal/mol) , (PDB 3D view) / (PDB download)
^SS₂ / g- g- t t (11.26 kcal/mol) , (PDB 3D view) / (PDB download)
^SS₂ / t g- t t (11.47 kcal/mol) , (PDB 3D view) / (PDB download)

Compound 2 (5-thio-beta-L-fucopyranose)

¹C₄ / g+ t t t (0.00 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t t (0.06 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g+ (0.70 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ t t g+ (0.78 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t g+ g+ (0.79 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ t g+ g+ (0.96 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ t g+ g- (1.08 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ g+ g+ g- (1.09 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t g+ g- (1.11 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g+ g+ (1.17 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ g+ g- t (1.19 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g+ g- (1.44 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g- t (1.59 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ g+ g+ (1.73 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ g+ g- (1.88 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ g- t (2.02 kcal/mol) , (PDB 3D view) / (PDB download)
³S₁ / g+ t t t (3.49 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g- t g+ (4.56 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ t g- t (4.68 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g- g- g- (4.71 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g+ g- g- (4.79 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g- g- t (4.83 kcal/mol) , (PDB 3D view) / (PDB download)
B_1,4 / g+ g- t t (5.05 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t g+ g+ g+ (5.49 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₅ / t t t g+ (5.71 kcal/mol) , (PDB 3D view) / (PDB download)
B_1,4 / g+ g- g+ t (5.74 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / g+ g+ g+ t (5.82 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₅ / t t g- t (5.86 kcal/mol) , (PDB 3D view) / (PDB download)
^SS₂ / t t t t (7.42 kcal/mol) , (PDB 3D view) / (PDB download)
²S_S / g+ t g- g+ (8.10 kcal/mol) , (PDB 3D view) / (PDB download)
²S_S / g+ t g- t (8.64 kcal/mol) , (PDB 3D view) / (PDB download)

Compound 3 (5-thio-alpha-D-glucopyranose)

⁴C₁ / t g+ t t g-g- (0.00 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t t tg+ (0.06 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t t g+g+ (0.06 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t t g-g+ (0.23 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t t g-t (0.28 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t t g+g- (0.29 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t t g+t (0.40 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g+ g-g- (0.71 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t t g-g- (0.81 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t t tg+ (0.84 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g- g-t (0.86 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g- g-g+ (0.87 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g- g-g+ (0.88 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t t g+g+ (0.89 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g- g-t (0.89 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g+ g-g+ (0.95 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g- g+g+ (0.98 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g+ g-t (0.98 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t t g-g+ (0.99 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g+ g+g- (1.02 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t t g-t (1.06 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- t t g-g+ (1.09 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g+ g+t (1.09 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t t g+g- (1.14 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g- g+g- (1.19 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g- g+g- (1.23 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- t t t g-g- (1.24 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g+ tg+ (1.25 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t t g+t (1.26 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g- g+t (1.31 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g+ tg+ (1.32 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g- tg- (1.41 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g- tg- (1.42 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g- t tg+ (1.47 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g- t g+g- (1.55 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t g- tg- (1.61 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g- g-t (1.67 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g- g-g+ (1.71 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g- g+g+ (1.74 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g+ g-g+ (1.79 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ t g-g- (1.80 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- t t t tg+ (1.83 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- t t t g-t (1.85 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g+ g+g- (1.88 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- t t t g-g+ (1.89 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ t tg+ (1.94 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- t t t g+g- (1.95 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g- tt (1.96 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- t t t g+t (1.99 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g- tt (2.03 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g- g+g- (2.08 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g- g+t (2.08 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ t g+t (2.12 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t g- tt (2.14 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g+ tg+ (2.19 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g- tg- (2.24 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g- t tg+ (2.29 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t g- tg- (2.32 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ t t t tg+ (2.70 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ t t t g+g- (2.82 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g- tt (2.84 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t g- tt (2.84 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- t t g- tg- (3.07 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- t t g- tt (3.65 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g+ g+ g- tt (3.97 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g+ t g- tt (4.17 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ g- g- g+ g-g+ (4.59 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ g- g- g+ g-t (4.78 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t g+ g+ g+g- (4.83 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ g- g+ g+ g-g- (4.87 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g+ g+g- (4.93 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t g+ g+ tg- (5.17 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ g- g+ g+ tt (5.43 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t g- g+ g-g+ (5.49 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t g+ g+ g-g- (5.53 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t g- g+ g-t (5.58 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g+ g-g- (5.59 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g+ tg+ (5.71 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g+ g+t (5.73 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t g+ t g+ g-g- (6.04 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t g+ g+ tt (6.13 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g+ tt (6.27 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t g- g+ g+ tg+ (6.38 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t g- g- g+ g-g+ (6.39 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t g- g- g+ g-t (6.74 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₃ / g+ g- g+ g- tt (6.96 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₅ / t t g+ g- tg- (7.22 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / g- g- g- g+ g-g+ (7.30 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₅ / t t g+ g- tt (7.82 kcal/mol) , (PDB 3D view) / (PDB download)
^SS₂ / t t g+ g+ tg+ (7.95 kcal/mol) , (PDB 3D view) / (PDB download)

Compound 4 (5-thio-alpha-D-mannopyranose)

⁴C₁ / t t g- t g+g+ (0.00 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g- t tg+ (0.15 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g- t g+g+ (0.21 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g- g-g+ (0.25 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g+ g-g+ (0.31 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g- t g-g+ (0.33 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g- t g+g- (0.34 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g- t g-t (0.34 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g- g+g+ (0.36 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g- t g+t (0.36 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t t tg+ (0.42 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g- t g-t (0.44 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g- t tg+ (0.46 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g+ g+g- (0.46 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g- t g+g- (0.46 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t t g-g+ (0.48 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t t g+g+ (0.49 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g- g-t (0.53 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g+ g+t (0.54 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g- t g-g+ (0.54 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g- t g+t (0.55 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g- g+g- (0.63 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g+ tg+ (0.64 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g- tg- (0.67 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g- g+t (0.68 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t t g+g- (0.78 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t t g+t (0.82 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ t t g-t (0.88 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g+ g+ g- tt (1.24 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t t tg+ (1.43 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- t t tg+ (1.47 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g- g- tg- (1.49 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- t t g+g- (1.54 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g- tg- (1.58 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- t t g-t (1.61 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g- g- tg- (1.66 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- t t g+t (1.68 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g- tt (1.90 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g- g- tt (2.03 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g+ g+ g- g-g+ (2.25 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g- g- tt (2.29 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g- g+g- (2.42 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ t t t g-g- (2.54 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ t t g- g-g- (2.56 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g- g-g- (2.66 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g- g- t tg+ (2.67 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t t g-g- (2.67 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g+ g-g- (2.69 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g- tg+ (2.72 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ t t g- tg+ (2.74 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g+ g+ g- tg- (2.75 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g+ tg+ (2.77 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g- tt (3.08 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t t tg+ (3.10 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g+ g+ g- tt (3.13 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₅ / g+ t t t tg+ (4.42 kcal/mol) , (PDB 3D view) / (PDB download)
^SS₂ / t t t g- tt (4.58 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₅ / t t t t tg+ (4.84 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₃ / t g+ g+ g- tg- (6.04 kcal/mol) , (PDB 3D view) / (PDB download)
²S_S / t g+ t t g-g- (7.21 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / g+ g+ g- t g-g+ (7.71 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / g+ g+ g- g- g-g+ (7.73 kcal/mol) , (PDB 3D view) / (PDB download)
B_1,4 / t g+ g- g+ g-g+ (7.76 kcal/mol) , (PDB 3D view) / (PDB download)
³S₁ / t g- g- g+ g-g+ (7.84 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / g+ g- t g- g-g- (8.13 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / g+ g- t t g-g- (8.13 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t g- t g+ g-g- (8.22 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t g- g+ g+ g-g- (8.87 kcal/mol) , (PDB 3D view) / (PDB download)

Compound 5 (5-thio-alpha-L-idopyranose)

⁴C₁ / t t t t g-g+ (0.00 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t t g-g- (0.67 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t t tg- (0.91 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t t g-t (0.96 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- t t t tg- (1.04 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t t g+t (1.05 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g+ g+ tg+ (1.89 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g+ tg+ (1.97 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g+ tg+ (2.18 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g+ tt (2.54 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g+ g+ tt (2.56 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g- g+ g- tg- (2.67 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t t g-g+ (2.75 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g+ tt (2.76 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g- g+ g+ tg+ (2.80 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g- t g-t (2.85 kcal/mol) , (PDB 3D view) / (PDB download)
²S_S / t t t t tg- (2.93 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t g- g+g- (3.00 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- g- g+ g-t (3.06 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g- t tt (3.11 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ g+ g- g+g- (3.14 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t t tt (3.15 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g- g- g+g- (3.17 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g- t g-g+ (3.19 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- g- g+ g-g+ (3.25 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t g- g+t (3.28 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t t g+ g-g+ (3.31 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g- g+ g+ tt (3.36 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- g- g+ tg- (3.41 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g- t g+g+ (3.43 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g- g- g+t (3.43 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t t g+g+ (3.44 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- g- g+ tt (3.46 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- t g+ g-g+ (3.47 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t t g+ tt (3.49 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ g+ g- g+t (3.57 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- t g+ tt (3.62 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- g+ g+ tt (3.65 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- g- g+ g+g+ (3.66 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t g- tt (3.74 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- t g+ g+g+ (3.75 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t t g+ g+g+ (3.76 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t g- g+ g+g+ (3.76 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- g+ g+ g+g+ (3.83 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t g+ g+ g+g+ (3.86 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t g- g-g+ (3.93 kcal/mol) , (PDB 3D view) / (PDB download)
²S_S / t g- g+ g- tt (3.98 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g+ g- g+g- (4.05 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t t t g- g+g- (4.12 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g+ g- g+t (4.17 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- g+ g+ g+g+ (4.43 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ g+ g- g- g+g- (4.79 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₅ / t g+ t t g+g- (5.79 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₅ / t g+ g- t g+g- (6.09 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₃ / t g- g+ g+ g+g- (6.76 kcal/mol) , (PDB 3D view) / (PDB download)
³S₁ / t t g- t g+g+ (9.80 kcal/mol) , (PDB 3D view) / (PDB download)

Compound 6 (6-deoxy-5-thio-alpha-L-idopyranose)

⁴C₁ / t t t t (0.00 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- t t t (0.06 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g+ g- (0.95 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- t g+ g- (1.02 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g- (1.06 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g- (1.18 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g- g+ g- (1.65 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t t (1.94 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g- t (2.08 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t t g+ (2.10 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g- g- t (2.10 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- g- g+ (2.21 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ g+ t (2.30 kcal/mol) , (PDB 3D view) / (PDB download)
²S_S / t t t g+ (2.36 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g+ g+ (2.39 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t g+ g+ (2.43 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- t g+ (2.47 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t g- g+ (2.53 kcal/mol) , (PDB 3D view) / (PDB download)
²S_S / t t t t (2.56 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- g+ g+ (2.62 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g+ (2.63 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g+ t (2.96 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- g+ g+ (3.10 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g- g+ g+ (3.12 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ g+ g- (3.12 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t g+ g+ (3.15 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g- g- (3.47 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t t t t (3.49 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ g+ g- t (3.65 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g+ g- (3.88 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ g- g- g+ (3.95 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ t g- g+ (4.03 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t t t g- (4.34 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g+ g+ g- g- (4.54 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₃ / t g- g+ g- (5.13 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₃ / t t t t (5.16 kcal/mol) , (PDB 3D view) / (PDB download)
B_1,4 / t t g- t (5.36 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₅ / t t g- t (5.60 kcal/mol) , (PDB 3D view) / (PDB download)

Compound 7 (3-O-methyl-5-thio-alpha-L-idopyranose)

⁴C₁ / t t t t tg- (0.00 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t t tg+ (0.93 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t t tg- (1.23 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t g- g+g- (1.25 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t t g-g+ (1.26 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t t tt (1.44 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t t g+ tg- (1.57 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t g- g+t (1.63 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ g+ g- g+g- (1.64 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g+ g- g+g- (1.65 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ g+ t tt (1.70 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t t g+ g-g+ (1.74 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ t g- g+g- (1.76 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- t g+ tg- (1.80 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g+ g- g+t (1.86 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t t g+g+ (1.87 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t t g+ tt (1.88 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- t g+ g-g+ (1.89 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ g+ g- g+t (2.00 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t t g+ g+g+ (2.01 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ t g- g+t (2.02 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- t g+ tt (2.06 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- g+ g+ tt (2.16 kcal/mol) , (PDB 3D view) / (PDB download)
B_1,4 / t t t g- g+g- (2.20 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- t g+ g+g+ (2.21 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t g+ g+ g+g+ (2.25 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ t t g+g+ (2.28 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t g- tt (2.31 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- g+ g+ g+g+ (2.33 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t g- g-g+ (2.36 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- t g+ g+g+ (2.48 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- g+ g+ g+g+ (2.49 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₅ / t g+ t t g+g- (3.07 kcal/mol) , (PDB 3D view) / (PDB download)
²S_S / t g- g+ g- g+g- (3.11 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₃ / t t t t tg- (3.34 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / g+ g- g+ g- g+g- (3.35 kcal/mol) , (PDB 3D view) / (PDB download)
B_1,4 / t t g+ t g+g+ (3.63 kcal/mol) , (PDB 3D view) / (PDB download)

Compound 8 (6-deoxy-3-O-methyl-5-thio-alpha-L-idopyranose)

⁴C₁ / g- t t t (0.00 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t t t (0.05 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ t (1.12 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- g- g+ g- (1.12 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t t (1.22 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g+ g- (1.31 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g- t t (1.51 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t t g+ (1.55 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g+ g- g+ g- (1.64 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ g+ t (1.64 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ t t (1.71 kcal/mol) , (PDB 3D view) / (PDB download)
²S_S / t g- g+ g+ (1.72 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- t g+ (1.77 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t t g+ (1.79 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- t g+ g+ (1.85 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g- g+ g+ (1.86 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g+ t (1.95 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t t g+ g+ (2.07 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- g+ g+ (2.08 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g- t g+ (2.16 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ t g- (2.24 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t t g+ t (2.30 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t t g- t (2.33 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / g- g+ g+ g- (2.40 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t t t t (2.44 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / g- t g- t (2.52 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ t g- (2.73 kcal/mol) , (PDB 3D view) / (PDB download)
¹C₄ / t g+ g+ g- (2.81 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t t g+ g- (3.01 kcal/mol) , (PDB 3D view) / (PDB download)
⁵S₁ / t t g+ g+ (3.30 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₃ / t t t t (4.10 kcal/mol) , (PDB 3D view) / (PDB download)
⁴C₁ / t g- g- t (4.37 kcal/mol) , (PDB 3D view) / (PDB download)
^1,4B / t g+ t t (4.46 kcal/mol) , (PDB 3D view) / (PDB download)
¹S₅ / t g- g+ g- (5.32 kcal/mol) , (PDB 3D view) / (PDB download)
^SS₂ / g- t g+ g+ (10.72 kcal/mol) , (PDB 3D view) / (PDB download)

Print this page |

Home