data_DMU
# 
_chem_comp.id                                    DMU 
_chem_comp.name                                  DECYL-BETA-D-MALTOPYRANOSIDE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C22 H42 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DECYLMALTOSIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-02 
_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                        482.562 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DMU 
_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        ? 
_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 
DMU C1   C1   C 0 1 N N R 320.228 194.573 28.009 -0.801 1.965  -0.752 C1   DMU 1  
DMU C2   C2   C 0 1 N N R 321.004 193.804 26.954 -2.092 1.840  0.066  C2   DMU 2  
DMU C3   C3   C 0 1 N N S 320.566 193.012 25.733 -2.335 0.358  0.372  C3   DMU 3  
DMU C4   C4   C 0 1 N N R 319.052 193.264 25.635 -1.085 -0.226 1.033  C4   DMU 4  
DMU O5   O5   O 0 1 N N N 318.377 193.969 26.455 0.025  -0.124 0.144  O5   DMU 5  
DMU C6   C6   C 0 1 N N R 318.764 194.654 27.486 0.333  1.261  -0.005 C6   DMU 6  
DMU O7   O7   O 0 1 N N N 321.249 192.889 24.731 -3.449 0.227  1.257  O7   DMU 7  
DMU O16  O16  O 0 1 N N N 317.946 195.311 28.211 1.548  1.401  -0.745 O16  DMU 8  
DMU C18  C18  C 0 1 N N N 316.768 195.579 27.887 2.586  0.833  0.056  C18  DMU 9  
DMU C19  C19  C 0 1 N N N 315.869 195.845 29.073 3.921  0.950  -0.683 C19  DMU 10 
DMU C22  C22  C 0 1 N N N 314.648 194.975 29.017 5.033  0.342  0.174  C22  DMU 11 
DMU C25  C25  C 0 1 N N N 313.779 195.163 30.224 6.368  0.460  -0.564 C25  DMU 12 
DMU C28  C28  C 0 1 N N N 314.406 194.545 31.436 7.481  -0.148 0.293  C28  DMU 13 
DMU C31  C31  C 0 1 N N N 313.395 193.689 32.150 8.815  -0.030 -0.445 C31  DMU 14 
DMU C34  C34  C 0 1 N N N 313.140 194.192 33.561 9.928  -0.638 0.412  C34  DMU 15 
DMU C37  C37  C 0 1 N N N 314.379 194.075 34.435 11.262 -0.520 -0.326 C37  DMU 16 
DMU C40  C40  C 0 1 N N N 314.048 194.290 35.911 12.375 -1.129 0.531  C40  DMU 17 
DMU C43  C43  C 0 1 N N N 313.312 193.072 36.494 13.709 -1.011 -0.208 C43  DMU 18 
DMU O49  O49  O 0 1 N N N 320.797 195.858 28.259 -0.476 3.346  -0.924 O49  DMU 19 
DMU O55  O55  O 0 1 N N N 322.409 193.716 27.226 -3.191 2.362  -0.683 O55  DMU 20 
DMU C57  C57  C 0 1 N N N 318.435 192.512 24.449 -1.331 -1.698 1.373  C57  DMU 21 
DMU O61  O61  O 0 1 N N N 317.161 193.025 24.109 -0.214 -2.212 2.100  O61  DMU 22 
DMU C5   C5   C 0 1 N N S 323.476 192.128 24.231 -5.865 0.206  1.313  C5   DMU 23 
DMU C7   C7   C 0 1 N N S 324.322 192.300 22.954 -7.107 0.099  0.422  C7   DMU 24 
DMU C8   C8   C 0 1 N N S 323.229 191.841 21.939 -7.004 -1.184 -0.411 C8   DMU 25 
DMU C9   C9   C 0 1 N N S 321.832 191.297 22.379 -5.667 -1.189 -1.154 C9   DMU 26 
DMU O1   O1   O 0 1 N N N 321.515 191.083 23.587 -4.592 -1.171 -0.216 O1   DMU 27 
DMU C10  C10  C 0 1 N N R 321.954 191.909 24.446 -4.613 0.096  0.439  C10  DMU 28 
DMU O2   O2   O 0 1 N N N 323.137 192.715 20.812 -7.077 -2.322 0.451  O2   DMU 29 
DMU O3   O3   O 0 1 N N N 324.259 191.941 25.417 -5.867 1.465  1.989  O3   DMU 30 
DMU O4   O4   O 0 1 N N N 325.459 191.433 22.950 -7.177 1.231  -0.448 O4   DMU 31 
DMU C11  C11  C 0 1 N N N 320.867 191.153 21.205 -5.569 -2.452 -2.014 C11  DMU 32 
DMU O6   O6   O 0 1 N N N 320.328 189.846 21.148 -4.379 -2.400 -2.802 O6   DMU 33 
DMU H1   H1   H 0 1 N N N 320.264 194.058 28.997 -0.942 1.500  -1.728 H1   DMU 34 
DMU H2   H2   H 0 1 N N N 320.054 194.204 26.529 -1.989 2.394  0.999  H2   DMU 35 
DMU H3   H3   H 0 1 N N N 320.816 191.936 25.885 -2.541 -0.177 -0.555 H3   DMU 36 
DMU H4   H4   H 0 1 N N N 318.607 194.119 26.195 -0.867 0.325  1.948  H4   DMU 37 
DMU H6   H6   H 0 1 N N N 318.759 195.224 26.527 0.454  1.713  0.979  H6   DMU 38 
DMU H181 1H18 H 0 0 N N N 316.343 194.777 27.239 2.367  -0.218 0.244  H181 DMU 39 
DMU H182 2H18 H 0 0 N N N 316.739 196.431 27.168 2.647  1.366  1.004  H182 DMU 40 
DMU H191 1H19 H 0 0 N N N 315.604 196.925 29.157 4.141  2.001  -0.871 H191 DMU 41 
DMU H192 2H19 H 0 0 N N N 316.414 195.731 30.039 3.861  0.417  -1.631 H192 DMU 42 
DMU H221 1H22 H 0 0 N N N 314.919 193.903 28.873 4.814  -0.709 0.362  H221 DMU 43 
DMU H222 2H22 H 0 0 N N N 314.076 195.138 28.074 5.094  0.876  1.123  H222 DMU 44 
DMU H251 1H25 H 0 0 N N N 312.747 194.778 30.052 6.588  1.511  -0.752 H251 DMU 45 
DMU H252 2H25 H 0 0 N N N 313.532 196.238 30.391 6.308  -0.074 -1.512 H252 DMU 46 
DMU H281 1H28 H 0 0 N N N 314.860 195.309 32.110 7.261  -1.199 0.481  H281 DMU 47 
DMU H282 2H28 H 0 0 N N N 315.334 193.979 31.186 7.541  0.386  1.242  H282 DMU 48 
DMU H311 1H31 H 0 0 N N N 313.694 192.615 32.147 9.035  1.021  -0.633 H311 DMU 49 
DMU H312 2H31 H 0 0 N N N 312.447 193.605 31.569 8.755  -0.564 -1.393 H312 DMU 50 
DMU H341 1H34 H 0 0 N N N 312.267 193.677 34.024 9.708  -1.689 0.600  H341 DMU 51 
DMU H342 2H34 H 0 0 N N N 312.745 195.235 33.555 9.988  -0.105 1.360  H342 DMU 52 
DMU H371 1H37 H 0 0 N N N 315.185 194.766 34.094 11.482 0.530  -0.514 H371 DMU 53 
DMU H372 2H37 H 0 0 N N N 314.902 193.104 34.272 11.202 -1.054 -1.275 H372 DMU 54 
DMU H401 1H40 H 0 0 N N N 313.474 195.233 36.071 12.155 -2.180 0.719  H401 DMU 55 
DMU H402 2H40 H 0 0 N N N 314.958 194.543 36.504 12.435 -0.595 1.479  H402 DMU 56 
DMU H431 1H43 H 0 0 N N N 313.886 192.130 36.334 14.502 -1.444 0.403  H431 DMU 57 
DMU H432 2H43 H 0 0 N N N 313.071 193.229 37.571 13.649 -1.544 -1.156 H432 DMU 58 
DMU H433 3H43 H 0 0 N N N 312.402 192.819 35.901 13.929 0.040  -0.395 H433 DMU 59 
DMU H49  H49  H 0 1 N N N 320.312 196.339 28.919 0.340  3.379  -1.442 H49  DMU 60 
DMU H55  H55  H 0 1 N N N 322.894 193.235 26.566 -2.996 3.294  -0.853 H55  DMU 61 
DMU H571 1H57 H 0 0 N N N 318.393 191.415 24.641 -2.231 -1.785 1.980  H571 DMU 62 
DMU H572 2H57 H 0 0 N N N 319.120 192.509 23.569 -1.458 -2.267 0.451  H572 DMU 63 
DMU H61  H61  H 0 1 N N N 316.779 192.559 23.375 -0.409 -3.139 2.293  H61  DMU 64 
DMU H5   H5   H 0 1 N N N 322.943 192.871 23.593 -5.871 -0.601 2.046  H5   DMU 65 
DMU H7   H7   H 0 1 N N N 324.773 193.305 22.780 -8.001 0.061  1.044  H7   DMU 66 
DMU H8   H8   H 0 1 N N N 323.685 190.856 21.686 -7.822 -1.218 -1.131 H8   DMU 67 
DMU H9   H9   H 0 1 N N N 321.731 190.567 23.216 -5.604 -0.310 -1.794 H9   DMU 68 
DMU H10  H10  H 0 1 N N N 321.841 191.429 25.446 -4.623 0.890  -0.308 H10  DMU 69 
DMU HO2  HO2  H 0 1 N N N 322.472 192.436 20.194 -7.933 -2.279 0.898  HO2  DMU 70 
DMU HO3  HO3  H 0 1 N N N 323.738 191.835 26.204 -5.071 1.489  2.537  HO3  DMU 71 
DMU HO4  HO4  H 0 1 N N N 325.980 191.539 22.163 -7.241 2.014  0.116  HO4  DMU 72 
DMU H111 1H11 H 0 0 N N N 321.347 191.442 20.241 -5.540 -3.329 -1.368 H111 DMU 73 
DMU H112 2H11 H 0 0 N N N 320.065 191.927 21.235 -6.438 -2.512 -2.670 H112 DMU 74 
DMU HO6  HO6  H 0 1 N N N 319.727 189.756 20.417 -4.356 -3.212 -3.327 HO6  DMU 75 
# 
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 
DMU C1  C2   SING N N 1  
DMU C1  C6   SING N N 2  
DMU C1  O49  SING N N 3  
DMU C1  H1   SING N N 4  
DMU C2  C3   SING N N 5  
DMU C2  O55  SING N N 6  
DMU C2  H2   SING N N 7  
DMU C3  C4   SING N N 8  
DMU C3  O7   SING N N 9  
DMU C3  H3   SING N N 10 
DMU C4  O5   SING N N 11 
DMU C4  C57  SING N N 12 
DMU C4  H4   SING N N 13 
DMU O5  C6   SING N N 14 
DMU C6  O16  SING N N 15 
DMU C6  H6   SING N N 16 
DMU O7  C10  SING N N 17 
DMU O16 C18  SING N N 18 
DMU C18 C19  SING N N 19 
DMU C18 H181 SING N N 20 
DMU C18 H182 SING N N 21 
DMU C19 C22  SING N N 22 
DMU C19 H191 SING N N 23 
DMU C19 H192 SING N N 24 
DMU C22 C25  SING N N 25 
DMU C22 H221 SING N N 26 
DMU C22 H222 SING N N 27 
DMU C25 C28  SING N N 28 
DMU C25 H251 SING N N 29 
DMU C25 H252 SING N N 30 
DMU C28 C31  SING N N 31 
DMU C28 H281 SING N N 32 
DMU C28 H282 SING N N 33 
DMU C31 C34  SING N N 34 
DMU C31 H311 SING N N 35 
DMU C31 H312 SING N N 36 
DMU C34 C37  SING N N 37 
DMU C34 H341 SING N N 38 
DMU C34 H342 SING N N 39 
DMU C37 C40  SING N N 40 
DMU C37 H371 SING N N 41 
DMU C37 H372 SING N N 42 
DMU C40 C43  SING N N 43 
DMU C40 H401 SING N N 44 
DMU C40 H402 SING N N 45 
DMU C43 H431 SING N N 46 
DMU C43 H432 SING N N 47 
DMU C43 H433 SING N N 48 
DMU O49 H49  SING N N 49 
DMU O55 H55  SING N N 50 
DMU C57 O61  SING N N 51 
DMU C57 H571 SING N N 52 
DMU C57 H572 SING N N 53 
DMU O61 H61  SING N N 54 
DMU C5  C7   SING N N 55 
DMU C5  C10  SING N N 56 
DMU C5  O3   SING N N 57 
DMU C5  H5   SING N N 58 
DMU C7  C8   SING N N 59 
DMU C7  O4   SING N N 60 
DMU C7  H7   SING N N 61 
DMU C8  C9   SING N N 62 
DMU C8  O2   SING N N 63 
DMU C8  H8   SING N N 64 
DMU C9  O1   SING N N 65 
DMU C9  C11  SING N N 66 
DMU C9  H9   SING N N 67 
DMU O1  C10  SING N N 68 
DMU C10 H10  SING N N 69 
DMU O2  HO2  SING N N 70 
DMU O3  HO3  SING N N 71 
DMU O4  HO4  SING N N 72 
DMU C11 O6   SING N N 73 
DMU C11 H111 SING N N 74 
DMU C11 H112 SING N N 75 
DMU O6  HO6  SING N N 76 
# 
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 
DMU SMILES           ACDLabs              10.04 O(CCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO                                                                                                                                  
DMU InChI            InChI                1.02b InChI=1/C22H42O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-29H,2-12H2,1H3/t13-,14+,15+,16-,17+,18-,19+,20+,21+,22+/m0/s1 
DMU InChIKey         InChI                1.02b WOQQAWHSKSSAGF-CMYLACSQBX                                                                                                                                                            
DMU SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCO[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                                                                                       
DMU SMILES           CACTVS               3.341 CCCCCCCCCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O                                                                                                      
DMU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOC1[C@@H](C([C@@H](C(O1)CO)O[C@@H]2C([C@H]([C@@H](C(O2)CO)O)O)O)O)O                                                                                                        
DMU SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)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 
DMU "SYSTEMATIC NAME" ACDLabs              10.04 "decyl 4-O-beta-L-gulopyranosyl-beta-D-glucopyranoside"                                                        
DMU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,4S,5S)-2-[(3S,5R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
