data_LMT
# 
_chem_comp.id                                    LMT 
_chem_comp.name                                  DODECYL-BETA-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                     1999-08-25 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                     LMT 
_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        1QLA 
_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 
LMT C1B    C1*    C 0 1 N N R 5.708  -0.018 -24.878 -0.512 0.321  -5.643 C1B    LMT 1  
LMT C2B    C2*    C 0 1 N N R 4.562  -1.076 -25.033 -0.460 -0.468 -6.953 C2B    LMT 2  
LMT C3B    C3*    C 0 1 N N S 4.524  -1.627 -26.439 0.906  -1.148 -7.074 C3B    LMT 3  
LMT C4B    C4*    C 0 1 N N S 4.331  -0.470 -27.445 1.998  -0.085 -6.910 C4B    LMT 4  
LMT C5B    C5*    C 0 1 N N R 5.523  0.530  -27.269 1.762  0.675  -5.604 C5B    LMT 5  
LMT C6B    C6*    C 0 1 N N N 5.329  1.781  -28.151 2.867  1.717  -5.416 C6B    LMT 6  
LMT O1B    O1*    O 0 1 N N N 6.984  -0.648 -25.072 -0.291 -0.565 -4.545 O1B    LMT 7  
LMT O2B    O2*    O 0 1 N N N 4.709  -2.135 -24.109 -1.489 -1.459 -6.955 O2B    LMT 8  
LMT O3B    O3*    O 0 1 N N N 3.477  -2.574 -26.513 1.026  -1.766 -8.357 O3B    LMT 9  
LMT "O4'"  O4*    O 0 1 N N N 4.287  -1.032 -28.799 3.280  -0.716 -6.871 "O4'"  LMT 10 
LMT O5B    O5*    O 0 1 N N N 5.554  1.041  -25.926 0.495  1.330  -5.648 O5B    LMT 11 
LMT O6B    O6*    O 0 1 N N N 4.176  2.593  -27.888 2.652  2.424  -4.193 O6B    LMT 12 
LMT "C1'"  "C1'"  C 0 1 N N R 10.945 0.772  -24.121 -1.705 -0.039 -0.712 "C1'"  LMT 13 
LMT "C2'"  "C2'"  C 0 1 N N R 9.834  1.278  -23.300 -2.591 0.562  -1.805 "C2'"  LMT 14 
LMT "C3'"  "C3'"  C 0 1 N N R 8.653  0.326  -23.399 -2.206 -0.054 -3.155 "C3'"  LMT 15 
LMT "C4'"  "C4'"  C 0 1 N N S 8.149  0.244  -24.912 -0.699 0.128  -3.364 "C4'"  LMT 16 
LMT "C5'"  "C5'"  C 0 1 N N R 9.380  -0.355 -25.667 0.044  -0.438 -2.153 "C5'"  LMT 17 
LMT "C6'"  "C6'"  C 0 1 N N N 9.055  -0.423 -27.146 1.551  -0.289 -2.369 "C6'"  LMT 18 
LMT "O1'"  "O1'"  O 0 1 N N N 11.923 1.800  -24.078 -2.079 0.505  0.554  "O1'"  LMT 19 
LMT "O2'"  "O2'"  O 0 1 N N N 10.194 1.458  -21.946 -3.962 0.274  -1.522 "O2'"  LMT 20 
LMT "O3'"  "O3'"  O 0 1 N N N 7.669  0.801  -22.481 -2.919 0.601  -4.206 "O3'"  LMT 21 
LMT "O5'"  "O5'"  O 0 1 N N N 10.513 0.552  -25.475 -0.338 0.269  -0.976 "O5'"  LMT 22 
LMT "O6'"  "O6'"  O 0 1 N N N 9.639  -1.580 -27.720 2.250  -0.896 -1.280 "O6'"  LMT 23 
LMT C1     C1     C 0 1 N N N 13.304 1.527  -24.145 -1.223 -0.093 1.530  C1     LMT 24 
LMT C2     C2     C 0 1 N N N 14.078 2.751  -23.644 -1.573 0.449  2.917  C2     LMT 25 
LMT C3     C3     C 0 1 N N N 15.074 3.289  -24.675 -0.656 -0.191 3.961  C3     LMT 26 
LMT C4     C4     C 0 1 N N N 14.412 3.538  -26.018 -1.006 0.351  5.348  C4     LMT 27 
LMT C5     C5     C 0 1 N N N 13.547 4.797  -26.007 -0.090 -0.289 6.392  C5     LMT 28 
LMT C6     C6     C 0 1 N N N 14.349 6.047  -25.699 -0.439 0.253  7.779  C6     LMT 29 
LMT C7     C7     C 0 1 N N N 15.443 6.295  -26.738 0.476  -0.387 8.824  C7     LMT 30 
LMT C8     C8     C 0 1 N N N 14.871 6.484  -28.137 0.126  0.154  10.211 C8     LMT 31 
LMT C9     C9     C 0 1 N N N 13.920 7.675  -28.202 1.043  -0.486 11.255 C9     LMT 32 
LMT C10    C10    C 0 1 N N N 12.502 7.243  -28.529 0.693  0.056  12.642 C10    LMT 33 
LMT C11    C11    C 0 1 N N N 11.923 8.090  -29.655 1.609  -0.584 13.687 C11    LMT 34 
LMT C12    C12    C 0 1 N N N 10.442 8.228  -29.388 1.260  -0.041 15.074 C12    LMT 35 
LMT H1B    H1*    H 0 1 N N N 5.648  0.426  -23.857 -1.491 0.788  -5.540 H1B    LMT 36 
LMT H2B    H2*    H 0 1 N N N 3.599  -0.554 -24.821 -0.605 0.210  -7.794 H2B    LMT 37 
LMT H3B    H3*    H 0 1 N N N 5.483  -2.133 -26.698 1.010  -1.902 -6.294 H3B    LMT 38 
LMT H4B    H4*    H 0 1 N N N 3.377  0.079  -27.267 1.959  0.609  -7.749 H4B    LMT 39 
LMT H5B    H5*    H 0 1 N N N 6.447  -0.033 -27.536 1.778  -0.024 -4.769 H5B    LMT 40 
LMT "H6'2" 2H6*   H 0 0 N N N 6.246  2.413  -28.106 3.835  1.217  -5.382 "H6'2" LMT 41 
LMT "H6'1" 1H6*   H 0 0 N N N 5.335  1.482  -29.225 2.849  2.419  -6.250 "H6'1" LMT 42 
LMT H2O1   1H2O   H 0 0 N N N 4.014  -2.776 -24.202 -2.331 -0.989 -6.877 H2O1   LMT 43 
LMT H3O1   1H3O   H 0 0 N N N 3.453  -2.920 -27.397 0.322  -2.426 -8.416 H3O1   LMT 44 
LMT H4O1   1H4O   H 0 0 N N N 4.168  -0.320 -29.417 3.387  -1.182 -7.711 H4O1   LMT 45 
LMT H6B    H6*    H 0 1 N N N 4.056  3.363  -28.431 3.368  3.069  -4.114 H6B    LMT 46 
LMT "H1'"  "H1'"  H 0 1 N N N 11.335 -0.202 -23.745 -1.835 -1.121 -0.694 "H1'"  LMT 47 
LMT "H2'"  "H2'"  H 0 1 N N N 9.556  2.281  -23.699 -2.445 1.641  -1.843 "H2'"  LMT 48 
LMT "H3'"  "H3'"  H 0 1 N N N 8.916  -0.721 -23.123 -2.450 -1.116 -3.156 "H3'"  LMT 49 
LMT "H4'"  "H4'"  H 0 1 N N N 7.815  1.238  -25.290 -0.471 1.189  -3.468 "H4'"  LMT 50 
LMT "H5'"  "H5'"  H 0 1 N N N 9.622  -1.373 -25.282 -0.202 -1.493 -2.038 "H5'"  LMT 51 
LMT H6D    "2H6'" H 0 1 N N N 7.957  -0.372 -27.334 1.835  -0.778 -3.301 H6D    LMT 52 
LMT H6E    "1H6'" H 0 1 N N N 9.356  0.506  -27.682 1.809  0.768  -2.421 H6E    LMT 53 
LMT H2O2   2H2O   H 0 0 N N N 9.476  1.784  -21.415 -4.161 0.679  -0.667 H2O2   LMT 54 
LMT H3O2   2H3O   H 0 0 N N N 6.930  0.206  -22.542 -3.861 0.461  -4.035 H3O2   LMT 55 
LMT "H6'"  "H6'"  H 0 1 N N N 9.435  -1.622 -28.646 3.194  -0.781 -1.455 "H6'"  LMT 56 
LMT H12    2H1    H 0 1 N N N 13.580 0.596  -23.597 -0.185 0.144  1.297  H12    LMT 57 
LMT H11    1H1    H 0 1 N N N 13.625 1.209  -25.164 -1.359 -1.174 1.518  H11    LMT 58 
LMT H22    2H2    H 0 1 N N N 13.380 3.553  -23.306 -2.611 0.211  3.149  H22    LMT 59 
LMT H21    1H2    H 0 1 N N N 14.585 2.532  -22.675 -1.437 1.530  2.929  H21    LMT 60 
LMT H32    2H3    H 0 1 N N N 15.592 4.202  -24.301 0.381  0.046  3.729  H32    LMT 61 
LMT H31    1H3    H 0 1 N N N 15.957 2.616  -24.775 -0.793 -1.272 3.949  H31    LMT 62 
LMT H42    2H4    H 0 1 N N N 15.165 3.572  -26.839 -2.044 0.113  5.580  H42    LMT 63 
LMT H41    1H4    H 0 1 N N N 13.827 2.649  -26.351 -0.870 1.432  5.360  H41    LMT 64 
LMT H52    2H5    H 0 1 N N N 12.984 4.906  -26.963 0.947  -0.051 6.160  H52    LMT 65 
LMT H51    1H5    H 0 1 N N N 12.687 4.687  -25.305 -0.226 -1.371 6.380  H51    LMT 66 
LMT H62    2H6    H 0 1 N N N 13.685 6.936  -25.589 -1.477 0.014  8.012  H62    LMT 67 
LMT H61    1H6    H 0 1 N N N 14.770 6.013  -24.667 -0.303 1.334  7.791  H61    LMT 68 
LMT H72    2H7    H 0 1 N N N 16.090 7.154  -26.446 1.514  -0.149 8.591  H72    LMT 69 
LMT H71    1H7    H 0 1 N N N 16.208 5.484  -26.720 0.340  -1.469 8.812  H71    LMT 70 
LMT H82    2H8    H 0 1 N N N 15.680 6.568  -28.899 -0.911 -0.083 10.443 H82    LMT 71 
LMT H81    1H8    H 0 1 N N N 14.381 5.552  -28.505 0.263  1.236  10.223 H81    LMT 72 
LMT H92    2H9    H 0 1 N N N 13.955 8.275  -27.263 2.081  -0.248 11.023 H92    LMT 73 
LMT H91    1H9    H 0 1 N N N 14.284 8.448  -28.917 0.907  -1.567 11.243 H91    LMT 74 
LMT H102   2H10   H 0 0 N N N 12.446 6.154  -28.761 -0.344 -0.181 12.875 H102   LMT 75 
LMT H101   1H10   H 0 0 N N N 11.848 7.255  -27.625 0.829  1.138  12.654 H101   LMT 76 
LMT H112   2H11   H 0 0 N N N 12.439 9.070  -29.775 2.647  -0.346 13.454 H112   LMT 77 
LMT H111   1H11   H 0 0 N N N 12.149 7.684  -30.668 1.473  -1.665 13.675 H111   LMT 78 
LMT H123   3H12   H 0 0 N N N 10.018 8.848  -30.212 1.913  -0.498 15.818 H123   LMT 79 
LMT H122   2H12   H 0 0 N N N 9.925  7.247  -29.267 1.396  1.039  15.086 H122   LMT 80 
LMT H121   1H12   H 0 0 N N N 10.215 8.633  -28.374 0.222  -0.279 15.306 H121   LMT 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 
LMT C1B   C2B    SING N N 1  
LMT C1B   O1B    SING N N 2  
LMT C1B   O5B    SING N N 3  
LMT C1B   H1B    SING N N 4  
LMT C2B   C3B    SING N N 5  
LMT C2B   O2B    SING N N 6  
LMT C2B   H2B    SING N N 7  
LMT C3B   C4B    SING N N 8  
LMT C3B   O3B    SING N N 9  
LMT C3B   H3B    SING N N 10 
LMT C4B   C5B    SING N N 11 
LMT C4B   "O4'"  SING N N 12 
LMT C4B   H4B    SING N N 13 
LMT C5B   C6B    SING N N 14 
LMT C5B   O5B    SING N N 15 
LMT C5B   H5B    SING N N 16 
LMT C6B   O6B    SING N N 17 
LMT C6B   "H6'2" SING N N 18 
LMT C6B   "H6'1" SING N N 19 
LMT O1B   "C4'"  SING N N 20 
LMT O2B   H2O1   SING N N 21 
LMT O3B   H3O1   SING N N 22 
LMT "O4'" H4O1   SING N N 23 
LMT O6B   H6B    SING N N 24 
LMT "C1'" "C2'"  SING N N 25 
LMT "C1'" "O1'"  SING N N 26 
LMT "C1'" "O5'"  SING N N 27 
LMT "C1'" "H1'"  SING N N 28 
LMT "C2'" "C3'"  SING N N 29 
LMT "C2'" "O2'"  SING N N 30 
LMT "C2'" "H2'"  SING N N 31 
LMT "C3'" "C4'"  SING N N 32 
LMT "C3'" "O3'"  SING N N 33 
LMT "C3'" "H3'"  SING N N 34 
LMT "C4'" "C5'"  SING N N 35 
LMT "C4'" "H4'"  SING N N 36 
LMT "C5'" "C6'"  SING N N 37 
LMT "C5'" "O5'"  SING N N 38 
LMT "C5'" "H5'"  SING N N 39 
LMT "C6'" "O6'"  SING N N 40 
LMT "C6'" H6D    SING N N 41 
LMT "C6'" H6E    SING N N 42 
LMT "O1'" C1     SING N N 43 
LMT "O2'" H2O2   SING N N 44 
LMT "O3'" H3O2   SING N N 45 
LMT "O6'" "H6'"  SING N N 46 
LMT C1    C2     SING N N 47 
LMT C1    H12    SING N N 48 
LMT C1    H11    SING N N 49 
LMT C2    C3     SING N N 50 
LMT C2    H22    SING N N 51 
LMT C2    H21    SING N N 52 
LMT C3    C4     SING N N 53 
LMT C3    H32    SING N N 54 
LMT C3    H31    SING N N 55 
LMT C4    C5     SING N N 56 
LMT C4    H42    SING N N 57 
LMT C4    H41    SING N N 58 
LMT C5    C6     SING N N 59 
LMT C5    H52    SING N N 60 
LMT C5    H51    SING N N 61 
LMT C6    C7     SING N N 62 
LMT C6    H62    SING N N 63 
LMT C6    H61    SING N N 64 
LMT C7    C8     SING N N 65 
LMT C7    H72    SING N N 66 
LMT C7    H71    SING N N 67 
LMT C8    C9     SING N N 68 
LMT C8    H82    SING N N 69 
LMT C8    H81    SING N N 70 
LMT C9    C10    SING N N 71 
LMT C9    H92    SING N N 72 
LMT C9    H91    SING N N 73 
LMT C10   C11    SING N N 74 
LMT C10   H102   SING N N 75 
LMT C10   H101   SING N N 76 
LMT C11   C12    SING N N 77 
LMT C11   H112   SING N N 78 
LMT C11   H111   SING N N 79 
LMT C12   H123   SING N N 80 
LMT C12   H122   SING N N 81 
LMT 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 
LMT SMILES           ACDLabs              10.04 O(CCCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO                                                                                                                                      
LMT 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 
LMT InChIKey         InChI                1.02b NLEBIOOXCVAHBD-QKMCSOCLBF                                                                                                                                                                  
LMT 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                                                                                             
LMT 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                                                                                                          
LMT 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                                                                                       
LMT 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 
LMT "SYSTEMATIC NAME" ACDLabs              10.04 "dodecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside"                                                                     
LMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
