data_SUM
# 
_chem_comp.id                                    SUM 
_chem_comp.name                                  "2-[3,4-DIHYDROXY-2-HYDROXYMETHYL-5-(2-HYDROXY-NONYL)-TETRAHYDRO-FURAN-2-YLOXY]-6-HYDROXYMETHYL-TETRA HYDRO-PYRAN-3,4,5-TRIOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H38 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-09-25 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        454.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SUM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1IZ2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
SUM C1   C1   C 0 1 N N R -38.920 113.596 36.863 -0.396 0.144  -3.687 C1   SUM 1  
SUM C2   C2   C 0 1 N N R -38.861 115.001 36.560 -0.302 -1.043 -4.648 C2   SUM 2  
SUM C3   C3   C 0 1 N N S -38.837 115.748 37.783 1.051  -1.733 -4.460 C3   SUM 3  
SUM C4   C4   C 0 1 N N S -40.044 115.440 38.508 2.160  -0.685 -4.610 C4   SUM 4  
SUM C5   C5   C 0 1 N N R -40.066 114.012 38.791 1.881  0.475  -3.652 C5   SUM 5  
SUM C6   C6   C 0 1 N N N -41.254 113.592 39.469 3.001  1.511  -3.771 C6   SUM 6  
SUM O1   O1   O 0 1 N N N -37.764 113.205 37.436 -0.247 -0.318 -2.343 O1   SUM 7  
SUM O2   O2   O 0 1 N N N -37.788 115.235 35.830 -1.354 -1.969 -4.368 O2   SUM 8  
SUM O3   O3   O 0 1 N N N -38.790 117.029 37.503 1.216  -2.750 -5.450 O3   SUM 9  
SUM O4   O4   O 0 1 N N N -40.064 116.118 39.639 3.423  -1.274 -4.293 O4   SUM 10 
SUM O5   O5   O 0 1 N N N -40.011 113.331 37.646 0.634  1.085  -3.981 O5   SUM 11 
SUM O6   O6   O 0 1 N N N -41.408 114.174 40.616 2.810  2.533  -2.791 O6   SUM 12 
SUM C11  C11  C 0 1 N N N -37.427 111.710 35.619 -0.496 2.027  -1.792 C11  SUM 13 
SUM C12  C12  C 0 1 N N S -37.289 111.962 37.064 -0.960 0.597  -1.510 C12  SUM 14 
SUM C13  C13  C 0 1 N N S -35.922 111.830 37.513 -2.475 0.477  -1.770 C13  SUM 15 
SUM C14  C14  C 0 1 N N S -36.162 112.031 38.862 -3.072 0.113  -0.387 C14  SUM 16 
SUM C15  C15  C 0 1 N N R -37.096 110.974 39.030 -1.957 0.586  0.580  C15  SUM 17 
SUM O11  O11  O 0 1 N N N -36.913 112.654 34.862 0.857  2.182  -1.361 O11  SUM 18 
SUM O13  O13  O 0 1 N N N -35.068 112.729 37.017 -2.738 -0.555 -2.722 O13  SUM 19 
SUM O14  O14  O 0 1 N N N -35.076 111.932 39.630 -4.291 0.821  -0.155 O14  SUM 20 
SUM O15  O15  O 0 1 N N N -37.835 110.997 37.856 -0.738 0.274  -0.127 O15  SUM 21 
SUM C21  C21  C 0 1 N N R -38.836 110.136 40.476 -0.896 0.278  2.820  C21  SUM 22 
SUM C22  C22  C 0 1 N N N -39.491 110.113 41.725 -1.037 -0.402 4.183  C22  SUM 23 
SUM C23  C23  C 0 1 N N N -40.867 110.356 41.574 0.033  0.135  5.135  C23  SUM 24 
SUM C24  C24  C 0 1 N N N -41.474 110.364 42.830 -0.107 -0.545 6.498  C24  SUM 25 
SUM C25  C25  C 0 1 N N N -42.843 110.620 42.692 0.963  -0.008 7.450  C25  SUM 26 
SUM C26  C26  C 0 1 N N N -43.399 110.673 43.972 0.821  -0.688 8.813  C26  SUM 27 
SUM C27  C27  C 0 1 N N N -43.945 111.969 44.123 1.892  -0.151 9.764  C27  SUM 28 
SUM C28  C28  C 0 1 N N N -44.515 112.108 45.390 1.751  -0.832 11.127 C28  SUM 29 
SUM O21  O21  O 0 1 N N N -39.131 109.231 39.577 0.362  -0.070 2.242  O21  SUM 30 
SUM CM   CM   C 0 1 N N N -37.869 111.167 40.222 -2.026 -0.184 1.900  CM   SUM 31 
SUM H1   H1   H 0 1 N N N -39.041 113.007 35.923 -1.368 0.625  -3.799 H1   SUM 32 
SUM H2   H2   H 0 1 N N N -39.758 115.317 35.979 -0.392 -0.689 -5.675 H2   SUM 33 
SUM H3   H3   H 0 1 N N N -37.944 115.484 38.397 1.101  -2.178 -3.466 H3   SUM 34 
SUM H4   H4   H 0 1 N N N -40.936 115.719 37.901 2.177  -0.316 -5.635 H4   SUM 35 
SUM H5   H5   H 0 1 N N N -39.187 113.811 39.448 1.842  0.100  -2.629 H5   SUM 36 
SUM H61  1H6  H 0 1 N N N -42.153 113.733 38.825 3.963  1.026  -3.607 H61  SUM 37 
SUM H62  2H6  H 0 1 N N N -41.281 112.482 39.576 2.982  1.954  -4.767 H62  SUM 38 
SUM HO2  HO2  H 0 1 N N N -37.749 116.162 35.629 -2.186 -1.494 -4.498 HO2  SUM 39 
SUM HO3  HO3  H 0 1 N N N -38.774 117.524 38.313 0.500  -3.386 -5.319 HO3  SUM 40 
SUM HO4  HO4  H 0 1 N N N -40.859 115.915 40.116 3.558  -1.998 -4.918 HO4  SUM 41 
SUM HO6  HO6  H 0 1 N N N -42.196 113.895 41.066 3.488  3.204  -2.952 HO6  SUM 42 
SUM H111 1H11 H 0 0 N N N -36.998 110.716 35.351 -0.561 2.226  -2.861 H111 SUM 43 
SUM H112 2H11 H 0 0 N N N -38.494 111.531 35.352 -1.131 2.729  -1.252 H112 SUM 44 
SUM H13  H13  H 0 1 N N N -35.421 110.881 37.208 -2.878 1.428  -2.118 H13  SUM 45 
SUM H14  H14  H 0 1 N N N -36.510 113.048 39.157 -3.227 -0.962 -0.301 H14  SUM 46 
SUM H15  H15  H 0 1 N N N -36.632 109.971 39.179 -2.034 1.658  0.758  H15  SUM 47 
SUM HO11 HO11 H 0 0 N N N -37.002 112.491 33.930 1.066  3.123  -1.430 HO11 SUM 48 
SUM HO13 HO13 H 0 0 N N N -34.169 112.642 37.312 -3.697 -0.584 -2.844 HO13 SUM 49 
SUM HO14 HO14 H 0 0 N N N -35.240 112.069 40.555 -4.909 0.546  -0.846 HO14 SUM 50 
SUM H21  H21  H 0 1 N N N -38.213 109.741 39.639 -0.950 1.359  2.947  H21  SUM 51 
SUM H221 1H22 H 0 0 N N N -39.298 109.161 42.273 -0.912 -1.478 4.067  H221 SUM 52 
SUM H222 2H22 H 0 0 N N N -39.024 110.822 42.448 -2.025 -0.193 4.593  H222 SUM 53 
SUM H231 1H23 H 0 0 N N N -41.070 111.290 41.000 -0.091 1.211  5.252  H231 SUM 54 
SUM H232 2H23 H 0 0 N N N -41.349 109.633 40.875 1.021  -0.073 4.725  H232 SUM 55 
SUM H241 1H24 H 0 0 N N N -41.278 109.424 43.396 0.017  -1.621 6.381  H241 SUM 56 
SUM H242 2H24 H 0 0 N N N -40.981 111.079 43.529 -1.095 -0.336 6.908  H242 SUM 57 
SUM H251 1H25 H 0 0 N N N -43.053 111.535 42.090 0.838  1.068  7.567  H251 SUM 58 
SUM H252 2H25 H 0 0 N N N -43.355 109.885 42.027 1.951  -0.216 7.040  H252 SUM 59 
SUM H261 1H26 H 0 0 N N N -44.136 109.859 44.166 0.946  -1.765 8.696  H261 SUM 60 
SUM H262 2H26 H 0 0 N N N -42.676 110.402 44.777 -0.166 -0.479 9.223  H262 SUM 61 
SUM H271 1H27 H 0 0 N N N -43.192 112.764 43.915 1.767  0.925  9.881  H271 SUM 62 
SUM H272 2H27 H 0 0 N N N -44.669 112.212 43.311 2.880  -0.360 9.355  H272 SUM 63 
SUM H281 1H28 H 0 0 N N N -44.945 113.129 45.509 2.514  -0.449 11.805 H281 SUM 64 
SUM H282 2H28 H 0 0 N N N -45.267 111.312 45.597 0.763  -0.623 11.537 H282 SUM 65 
SUM H283 3H28 H 0 0 N N N -43.790 111.864 46.201 1.876  -1.908 11.011 H283 SUM 66 
SUM HO21 HO21 H 0 0 N N N -38.689 109.246 38.735 0.339  -1.023 2.076  HO21 SUM 67 
SUM HCM1 1HCM H 0 0 N N N -37.198 111.296 41.103 -1.921 -1.251 1.703  HCM1 SUM 68 
SUM HCM2 2HCM H 0 0 N N N -38.361 112.167 40.208 -2.986 0.003  2.380  HCM2 SUM 69 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
SUM C1  C2   SING N N 1  
SUM C1  O1   SING N N 2  
SUM C1  O5   SING N N 3  
SUM C1  H1   SING N N 4  
SUM C2  C3   SING N N 5  
SUM C2  O2   SING N N 6  
SUM C2  H2   SING N N 7  
SUM C3  C4   SING N N 8  
SUM C3  O3   SING N N 9  
SUM C3  H3   SING N N 10 
SUM C4  C5   SING N N 11 
SUM C4  O4   SING N N 12 
SUM C4  H4   SING N N 13 
SUM C5  C6   SING N N 14 
SUM C5  O5   SING N N 15 
SUM C5  H5   SING N N 16 
SUM C6  O6   SING N N 17 
SUM C6  H61  SING N N 18 
SUM C6  H62  SING N N 19 
SUM O1  C12  SING N N 20 
SUM O2  HO2  SING N N 21 
SUM O3  HO3  SING N N 22 
SUM O4  HO4  SING N N 23 
SUM O6  HO6  SING N N 24 
SUM C11 C12  SING N N 25 
SUM C11 O11  SING N N 26 
SUM C11 H111 SING N N 27 
SUM C11 H112 SING N N 28 
SUM C12 C13  SING N N 29 
SUM C12 O15  SING N N 30 
SUM C13 C14  SING N N 31 
SUM C13 O13  SING N N 32 
SUM C13 H13  SING N N 33 
SUM C14 C15  SING N N 34 
SUM C14 O14  SING N N 35 
SUM C14 H14  SING N N 36 
SUM C15 O15  SING N N 37 
SUM C15 CM   SING N N 38 
SUM C15 H15  SING N N 39 
SUM O11 HO11 SING N N 40 
SUM O13 HO13 SING N N 41 
SUM O14 HO14 SING N N 42 
SUM C21 C22  SING N N 43 
SUM C21 O21  SING N N 44 
SUM C21 CM   SING N N 45 
SUM C21 H21  SING N N 46 
SUM C22 C23  SING N N 47 
SUM C22 H221 SING N N 48 
SUM C22 H222 SING N N 49 
SUM C23 C24  SING N N 50 
SUM C23 H231 SING N N 51 
SUM C23 H232 SING N N 52 
SUM C24 C25  SING N N 53 
SUM C24 H241 SING N N 54 
SUM C24 H242 SING N N 55 
SUM C25 C26  SING N N 56 
SUM C25 H251 SING N N 57 
SUM C25 H252 SING N N 58 
SUM C26 C27  SING N N 59 
SUM C26 H261 SING N N 60 
SUM C26 H262 SING N N 61 
SUM C27 C28  SING N N 62 
SUM C27 H271 SING N N 63 
SUM C27 H272 SING N N 64 
SUM C28 H281 SING N N 65 
SUM C28 H282 SING N N 66 
SUM C28 H283 SING N N 67 
SUM O21 HO21 SING N N 68 
SUM CM  HCM1 SING N N 69 
SUM CM  HCM2 SING N N 70 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
SUM SMILES           ACDLabs              10.04 O1C(CO)C(O)C(O)C(O)C1OC2(OC(C(O)C2O)CC(O)CCCCCCC)CO                                                                                                                                  
SUM InChI            InChI                1.02b InChI=1/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3/t11-,12-,13-,14-,15-,16+,17-,18+,19-,20+/m1/s1 
SUM InChIKey         InChI                1.02b IMFJFQAURAFEAH-ZLSOQEJIBJ                                                                                                                                                            
SUM SMILES_CANONICAL CACTVS               3.341 CCCCCCC[C@@H](O)C[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O                                                                                        
SUM SMILES           CACTVS               3.341 CCCCCCC[CH](O)C[CH]1O[C](CO)(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O                                                                                                       
SUM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCC(C[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O                                                                                        
SUM SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCC(CC1C(C(C(O1)(CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)O                                                                                                                                
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
SUM "SYSTEMATIC NAME" ACDLabs              10.04 "(5R)-5-[(2R)-2-hydroxynonyl]-beta-D-xylulofuranosyl alpha-D-glucopyranoside"                                                          
SUM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2-(hydroxymethyl)-5-(2-hydroxynonyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
