data_LMU
# 
_chem_comp.id                                    LMU 
_chem_comp.name                                  DODECYL-ALPHA-D-MALTOSIDE 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H46 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-05-05 
_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                        510.615 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LMU 
_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        1FCX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
LMU C1B    C1*    C 0 1 N N R 39.473 28.887 96.503  0.256  -0.810 -4.945 C1B    LMU 1  
LMU C2B    C2*    C 0 1 N N R 38.523 27.960 97.287  1.314  -1.862 -5.285 C2B    LMU 2  
LMU C3B    C3*    C 0 1 N N S 38.144 26.734 96.452  2.674  -1.391 -4.761 C3B    LMU 3  
LMU C4B    C4*    C 0 1 N N S 37.549 27.304 95.175  2.952  0.011  -5.311 C4B    LMU 4  
LMU C5B    C5*    C 0 1 N N R 38.590 28.141 94.417  1.771  0.923  -4.970 C5B    LMU 5  
LMU C6B    C6*    C 0 1 N N N 38.090 28.690 93.078  2.054  2.335  -5.487 C6B    LMU 6  
LMU O1B    O1*    O 0 1 N N N 40.775 28.371 96.275  0.214  -0.618 -3.530 O1B    LMU 7  
LMU O2B    O2*    O 0 1 N N N 39.000 27.602 98.566  0.968  -3.104 -4.668 O2B    LMU 8  
LMU O3B    O3*    O 0 1 N N N 37.272 25.855 97.157  3.697  -2.289 -5.198 O3B    LMU 9  
LMU "O4'"  O4*    O 0 1 N N N 37.046 26.295 94.369  4.144  0.532  -4.720 "O4'"  LMU 10 
LMU O5B    O5*    O 0 1 N N N 38.933 29.243 95.238  0.583  0.424  -5.581 O5B    LMU 11 
LMU O6B    O6*    O 0 1 N N N 38.891 28.197 92.018  0.956  3.190  -5.164 O6B    LMU 12 
LMU "C1'"  "C1'"  C 0 1 N N S 44.480 29.100 97.802  -3.069 0.620  -1.374 "C1'"  LMU 13 
LMU "C2'"  "C2'"  C 0 1 N N R 43.354 29.400 98.820  -3.401 -0.172 -2.640 "C2'"  LMU 14 
LMU "C3'"  "C3'"  C 0 1 N N R 42.087 28.800 98.212  -2.149 -0.924 -3.102 "C3'"  LMU 15 
LMU "C4'"  "C4'"  C 0 1 N N S 41.845 29.170 96.735  -1.000 0.079  -3.244 "C4'"  LMU 16 
LMU "C5'"  "C5'"  C 0 1 N N R 43.100 28.986 95.868  -0.848 0.853  -1.933 "C5'"  LMU 17 
LMU "C6'"  "C6'"  C 0 1 N N N 43.017 29.503 94.427  0.318  1.835  -2.055 "C6'"  LMU 18 
LMU "O1'"  "O1'"  O 0 1 N N N 44.628 27.718 97.905  -2.615 -0.275 -0.357 "O1'"  LMU 19 
LMU "O2'"  "O2'"  O 0 1 N N N 43.748 28.706 100.015 -4.444 -1.108 -2.359 "O2'"  LMU 20 
LMU "O3'"  "O3'"  O 0 1 N N N 40.985 29.032 99.049  -2.399 -1.550 -4.362 "O3'"  LMU 21 
LMU "O5'"  "O5'"  O 0 1 N N N 44.184 29.620 96.517  -2.048 1.574  -1.657 "O5'"  LMU 22 
LMU "O6'"  "O6'"  O 0 1 N N N 42.970 30.927 94.355  0.516  2.497  -0.804 "O6'"  LMU 23 
LMU C1     C1     C 0 1 N N N 45.962 27.306 97.781  -2.326 0.519  0.794  C1     LMU 24 
LMU C2     C2     C 0 1 N N N 45.919 26.037 96.926  -1.832 -0.383 1.925  C2     LMU 25 
LMU C3     C3     C 0 1 N N N 47.035 25.049 97.220  -1.522 0.467  3.159  C3     LMU 26 
LMU C4     C4     C 0 1 N N N 47.005 23.994 96.117  -1.028 -0.435 4.291  C4     LMU 27 
LMU C5     C5     C 0 1 N N N 48.396 23.595 95.699  -0.718 0.415  5.524  C5     LMU 28 
LMU C6     C6     C 0 1 N N N 48.426 22.261 94.977  -0.224 -0.487 6.656  C6     LMU 29 
LMU C7     C7     C 0 1 N N N 49.813 21.651 95.072  0.084  0.363  7.889  C7     LMU 30 
LMU C8     C8     C 0 1 N N N 49.806 20.163 95.455  0.579  -0.539 9.021  C8     LMU 31 
LMU C9     C9     C 0 1 N N N 50.180 19.336 94.215  0.888  0.311  10.254 C9     LMU 32 
LMU C10    C10    C 0 1 N N N 49.100 19.479 93.168  1.383  -0.591 11.386 C10    LMU 33 
LMU C11    C11    C 0 1 N N N 49.224 18.299 92.213  1.692  0.259  12.619 C11    LMU 34 
LMU C12    C12    C 0 1 N N N 48.062 17.372 92.423  2.186  -0.643 13.751 C12    LMU 35 
LMU H1B    H1*    H 0 1 N N N 39.570 29.771 97.174  -0.718 -1.150 -5.295 H1B    LMU 36 
LMU H2B    H2*    H 0 1 N N N 37.598 28.552 97.480  1.365  -1.993 -6.365 H2B    LMU 37 
LMU H3B    H3*    H 0 1 N N N 39.021 26.085 96.220  2.657  -1.360 -3.672 H3B    LMU 38 
LMU H4B    H4*    H 0 1 N N N 36.702 27.972 95.456  3.074  -0.038 -6.393 H4B    LMU 39 
LMU H5B    H5*    H 0 1 N N N 39.452 27.471 94.192  1.637  0.953  -3.889 H5B    LMU 40 
LMU "H6'2" 2H6*   H 0 0 N N N 37.007 28.475 92.917  2.962  2.717  -5.021 "H6'2" LMU 41 
LMU "H6'1" 1H6*   H 0 0 N N N 38.037 29.803 93.077  2.186  2.306  -6.569 "H6'1" LMU 42 
LMU H2O1   1H2O   H 0 0 N N N 38.414 27.030 99.049  0.108  -3.363 -5.025 H2O1   LMU 43 
LMU H3O1   1H3O   H 0 0 N N N 37.036 25.094 96.638  3.483  -3.157 -4.830 H3O1   LMU 44 
LMU H4O1   1H4O   H 0 0 N N N 36.674 26.651 93.570  4.861  -0.071 -4.959 H4O1   LMU 45 
LMU H6B    H6*    H 0 1 N N N 38.580 28.537 91.187  1.175  4.067  -5.506 H6B    LMU 46 
LMU "H1'"  "H1'"  H 0 1 N N N 45.452 29.604 98.006  -3.963 1.138  -1.027 "H1'"  LMU 47 
LMU "H2'"  "H2'"  H 0 1 N N N 43.179 30.477 99.046  -3.726 0.511  -3.424 "H2'"  LMU 48 
LMU "H3'"  "H3'"  H 0 1 N N N 42.243 27.697 98.161  -1.884 -1.682 -2.364 "H3'"  LMU 49 
LMU "H4'"  "H4'"  H 0 1 N N N 41.592 30.253 96.655  -1.220 0.774  -4.055 "H4'"  LMU 50 
LMU "H5'"  "H5'"  H 0 1 N N N 43.226 27.882 95.766  -0.650 0.154  -1.120 "H5'"  LMU 51 
LMU H6D    "2H6'" H 0 1 N N N 43.851 29.098 93.808  1.223  1.292  -2.327 H6D    LMU 52 
LMU H6E    "1H6'" H 0 1 N N N 42.154 29.046 93.887  0.092  2.573  -2.825 H6E    LMU 53 
LMU H2O2   2H2O   H 0 0 N N N 43.056 28.890 100.640 -5.211 -0.593 -2.072 H2O2   LMU 54 
LMU H3O2   2H3O   H 0 0 N N N 40.197 28.659 98.671  -3.127 -2.171 -4.226 H3O2   LMU 55 
LMU "H6'"  "H6'"  H 0 1 N N N 42.918 31.247 93.462  1.259  3.105  -0.925 "H6'"  LMU 56 
LMU H12    2H1    H 0 1 N N N 46.639 28.095 97.379  -3.229 1.039  1.112  H12    LMU 57 
LMU H11    1H1    H 0 1 N N N 46.482 27.171 98.757  -1.554 1.249  0.547  H11    LMU 58 
LMU H22    2H2    H 0 1 N N N 44.924 25.540 97.015  -0.928 -0.903 1.607  H22    LMU 59 
LMU H21    1H2    H 0 1 N N N 45.904 26.297 95.842  -2.603 -1.112 2.172  H21    LMU 60 
LMU H32    2H3    H 0 1 N N N 48.031 25.536 97.331  -2.426 0.987  3.477  H32    LMU 61 
LMU H31    1H3    H 0 1 N N N 46.973 24.612 98.244  -0.751 1.197  2.912  H31    LMU 62 
LMU H42    2H4    H 0 1 N N N 46.398 23.107 96.416  -0.124 -0.955 3.972  H42    LMU 63 
LMU H41    1H4    H 0 1 N N N 46.397 24.331 95.245  -1.799 -1.164 4.537  H41    LMU 64 
LMU H52    2H5    H 0 1 N N N 48.875 24.393 95.086  -1.622 0.935  5.842  H52    LMU 65 
LMU H51    1H5    H 0 1 N N N 49.092 23.595 96.570  0.052  1.145  5.278  H51    LMU 66 
LMU H62    2H6    H 0 1 N N N 47.637 21.566 95.349  0.678  -1.007 6.337  H62    LMU 67 
LMU H61    1H6    H 0 1 N N N 48.079 22.349 93.920  -0.996 -1.216 6.902  H61    LMU 68 
LMU H72    2H7    H 0 1 N N N 50.379 21.811 94.125  -0.818 0.884  8.207  H72    LMU 69 
LMU H71    1H7    H 0 1 N N N 50.453 22.235 95.773  0.856  1.093  7.643  H71    LMU 70 
LMU H82    2H8    H 0 1 N N N 50.462 19.943 96.328  1.482  -1.059 8.702  H82    LMU 71 
LMU H81    1H8    H 0 1 N N N 48.838 19.842 95.906  -0.192 -1.268 9.267  H81    LMU 72 
LMU H92    2H9    H 0 1 N N N 51.187 19.602 93.819  -0.014 0.832  10.572 H92    LMU 73 
LMU H91    1H9    H 0 1 N N N 50.384 18.269 94.466  1.660  1.041  10.008 H91    LMU 74 
LMU H102   2H10   H 0 0 N N N 48.079 19.575 93.607  2.286  -1.111 11.067 H102   LMU 75 
LMU H101   1H10   H 0 0 N N N 49.129 20.464 92.646  0.611  -1.320 11.632 H101   LMU 76 
LMU H112   2H11   H 0 0 N N N 49.321 18.622 91.150  0.789  0.780  12.937 H112   LMU 77 
LMU H111   1H11   H 0 0 N N N 50.204 17.777 92.309  2.464  0.989  12.373 H111   LMU 78 
LMU H123   3H12   H 0 0 N N N 48.152 16.508 91.723  2.407  -0.036 14.629 H123   LMU 79 
LMU H122   2H12   H 0 0 N N N 47.964 17.048 93.485  1.415  -1.372 13.997 H122   LMU 80 
LMU H121   1H12   H 0 0 N N N 47.081 17.893 92.327  3.090  -1.163 13.432 H121   LMU 81 
# 
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 
LMU C1B   C2B    SING N N 1  
LMU C1B   O1B    SING N N 2  
LMU C1B   O5B    SING N N 3  
LMU C1B   H1B    SING N N 4  
LMU C2B   C3B    SING N N 5  
LMU C2B   O2B    SING N N 6  
LMU C2B   H2B    SING N N 7  
LMU C3B   C4B    SING N N 8  
LMU C3B   O3B    SING N N 9  
LMU C3B   H3B    SING N N 10 
LMU C4B   C5B    SING N N 11 
LMU C4B   "O4'"  SING N N 12 
LMU C4B   H4B    SING N N 13 
LMU C5B   C6B    SING N N 14 
LMU C5B   O5B    SING N N 15 
LMU C5B   H5B    SING N N 16 
LMU C6B   O6B    SING N N 17 
LMU C6B   "H6'2" SING N N 18 
LMU C6B   "H6'1" SING N N 19 
LMU O1B   "C4'"  SING N N 20 
LMU O2B   H2O1   SING N N 21 
LMU O3B   H3O1   SING N N 22 
LMU "O4'" H4O1   SING N N 23 
LMU O6B   H6B    SING N N 24 
LMU "C1'" "C2'"  SING N N 25 
LMU "C1'" "O1'"  SING N N 26 
LMU "C1'" "O5'"  SING N N 27 
LMU "C1'" "H1'"  SING N N 28 
LMU "C2'" "C3'"  SING N N 29 
LMU "C2'" "O2'"  SING N N 30 
LMU "C2'" "H2'"  SING N N 31 
LMU "C3'" "C4'"  SING N N 32 
LMU "C3'" "O3'"  SING N N 33 
LMU "C3'" "H3'"  SING N N 34 
LMU "C4'" "C5'"  SING N N 35 
LMU "C4'" "H4'"  SING N N 36 
LMU "C5'" "C6'"  SING N N 37 
LMU "C5'" "O5'"  SING N N 38 
LMU "C5'" "H5'"  SING N N 39 
LMU "C6'" "O6'"  SING N N 40 
LMU "C6'" H6D    SING N N 41 
LMU "C6'" H6E    SING N N 42 
LMU "O1'" C1     SING N N 43 
LMU "O2'" H2O2   SING N N 44 
LMU "O3'" H3O2   SING N N 45 
LMU "O6'" "H6'"  SING N N 46 
LMU C1    C2     SING N N 47 
LMU C1    H12    SING N N 48 
LMU C1    H11    SING N N 49 
LMU C2    C3     SING N N 50 
LMU C2    H22    SING N N 51 
LMU C2    H21    SING N N 52 
LMU C3    C4     SING N N 53 
LMU C3    H32    SING N N 54 
LMU C3    H31    SING N N 55 
LMU C4    C5     SING N N 56 
LMU C4    H42    SING N N 57 
LMU C4    H41    SING N N 58 
LMU C5    C6     SING N N 59 
LMU C5    H52    SING N N 60 
LMU C5    H51    SING N N 61 
LMU C6    C7     SING N N 62 
LMU C6    H62    SING N N 63 
LMU C6    H61    SING N N 64 
LMU C7    C8     SING N N 65 
LMU C7    H72    SING N N 66 
LMU C7    H71    SING N N 67 
LMU C8    C9     SING N N 68 
LMU C8    H82    SING N N 69 
LMU C8    H81    SING N N 70 
LMU C9    C10    SING N N 71 
LMU C9    H92    SING N N 72 
LMU C9    H91    SING N N 73 
LMU C10   C11    SING N N 74 
LMU C10   H102   SING N N 75 
LMU C10   H101   SING N N 76 
LMU C11   C12    SING N N 77 
LMU C11   H112   SING N N 78 
LMU C11   H111   SING N N 79 
LMU C12   H123   SING N N 80 
LMU C12   H122   SING N N 81 
LMU C12   H121   SING N N 82 
# 
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 
LMU SMILES           ACDLabs              10.04 O(CCCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO                                                                                                                                      
LMU InChI            InChI                1.02b InChI=1/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23+,24-/m1/s1 
LMU InChIKey         InChI                1.02b NLEBIOOXCVAHBD-YHBSTRCHBF                                                                                                                                                                  
LMU SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCCCO[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                                                                                              
LMU SMILES           CACTVS               3.341 CCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O                                                                                                          
LMU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCO[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                                                                                      
LMU SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCCCOC1C(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 
LMU "SYSTEMATIC NAME" ACDLabs              10.04 "dodecyl 4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside"                                                                    
LMU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
