data_10M
# 
_chem_comp.id                                    10M 
_chem_comp.name                                  "decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside" 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C22 H42 O10 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2R,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-6-Decylsulfanyl-4,5-dihydroxy-2-hydroxymethyl-tetrahydro-pyran-3-yloxy)-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol, n-Decyl-beta-D-thiomaltoside" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-07 
_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                        498.628 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     10M 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        3C5T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
10M O10  O10  O 0 1 N N N -29.774 32.962 2.787 -0.732 3.924  -0.261 O10  10M 1  
10M C22  C22  C 0 1 N N R -30.883 32.087 2.672 -1.053 2.557  -0.530 C22  10M 2  
10M C21  C21  C 0 1 N N R -32.158 32.771 3.143 -2.388 2.205  0.134  C21  10M 3  
10M O9   O9   O 0 1 N N N -32.481 33.762 2.172 -3.431 2.993  -0.442 O9   10M 4  
10M C14  C14  C 0 1 N N S -33.318 31.791 3.265 -2.682 0.719  -0.095 C14  10M 5  
10M O3   O3   O 0 1 N N N -34.366 32.433 3.980 -3.889 0.362  0.582  O3   10M 6  
10M C15  C15  C 0 1 N N R -35.679 32.450 3.387 -5.076 0.619  -0.172 C15  10M 7  
10M C20  C20  C 0 1 N N R -36.520 33.589 3.967 -6.298 0.498  0.743  C20  10M 8  
10M O8   O8   O 0 1 N N N -35.987 34.865 3.587 -6.167 1.407  1.838  O8   10M 9  
10M C19  C19  C 0 1 N N S -36.584 33.473 5.497 -6.387 -0.936 1.275  C19  10M 10 
10M O7   O7   O 0 1 N N N -37.494 34.474 5.974 -7.565 -1.078 2.071  O7   10M 11 
10M C18  C18  C 0 1 N N S -36.980 32.069 6.016 -6.448 -1.905 0.091  C18  10M 12 
10M O6   O6   O 0 1 N N N -36.414 31.800 7.323 -6.458 -3.250 0.575  O6   10M 13 
10M C16  C16  C 0 1 N N R -36.581 30.902 5.087 -5.220 -1.691 -0.799 C16  10M 14 
10M C17  C17  C 0 1 N N N -37.638 29.793 5.155 -5.305 -2.614 -2.016 C17  10M 15 
10M O5   O5   O 0 1 N N N -37.429 29.013 6.349 -4.106 -2.499 -2.784 O5   10M 16 
10M O4   O4   O 0 1 N N N -36.413 31.258 3.695 -5.181 -0.330 -1.234 O4   10M 17 
10M C12  C12  C 0 1 N N R -32.881 30.544 4.044 -1.522 -0.114 0.455  C12  10M 18 
10M C13  C13  C 0 1 N N N -33.948 29.468 3.992 -1.781 -1.596 0.177  C13  10M 19 
10M O2   O2   O 0 1 N N N -33.594 28.420 4.880 -0.746 -2.381 0.774  O2   10M 20 
10M O1   O1   O 0 1 N N N -31.685 29.988 3.482 -0.306 0.285  -0.182 O1   10M 21 
10M C11  C11  C 0 1 N N S -30.568 30.874 3.518 0.045  1.653  0.037  C11  10M 22 
10M S    S    S 0 1 N N N -29.122 30.098 2.874 1.616  2.015  -0.794 S    10M 23 
10M C10  C10  C 0 1 N N N -28.446 29.015 4.110 2.801  0.975  0.102  C10  10M 24 
10M C9   C9   C 0 1 N N N -28.162 29.760 5.416 4.199  1.169  -0.489 C9   10M 25 
10M C8   C8   C 0 1 N N N -26.686 30.070 5.633 5.199  0.292  0.268  C8   10M 26 
10M C7   C7   C 0 1 N N N -26.081 29.339 6.836 6.596  0.485  -0.323 C7   10M 27 
10M C6   C6   C 0 1 N N N -25.177 30.222 7.705 7.596  -0.392 0.433  C6   10M 28 
10M C5   C5   C 0 1 N N N -23.809 29.593 8.043 8.994  -0.198 -0.158 C5   10M 29 
10M C4   C4   C 0 1 N N N -23.831 28.080 8.308 9.994  -1.075 0.599  C4   10M 30 
10M C3   C3   C 0 1 N N N -22.419 27.482 8.409 11.391 -0.882 0.008  C3   10M 31 
10M C2   C2   C 0 1 N N N -22.490 25.970 8.675 12.391 -1.759 0.764  C2   10M 32 
10M C1   C1   C 0 1 N N N -21.276 25.181 8.208 13.789 -1.565 0.173  C1   10M 33 
10M HO10 HO10 H 0 0 N N N -29.433 33.158 1.922 0.103  4.216  -0.652 HO10 10M 34 
10M H22  H22  H 0 1 N N N -31.051 31.795 1.625 -1.130 2.406  -1.607 H22  10M 35 
10M H21  H21  H 0 1 N N N -31.994 33.206 4.140 -2.327 2.405  1.204  H21  10M 36 
10M HO9  HO9  H 0 1 N N N -32.553 34.609 2.595 -3.305 3.947  -0.340 HO9  10M 37 
10M H14  H14  H 0 1 N N N -33.651 31.487 2.262 -2.794 0.530  -1.162 H14  10M 38 
10M H15  H15  H 0 1 N N N -35.517 32.557 2.304 -5.031 1.626  -0.587 H15  10M 39 
10M H20  H20  H 0 1 N N N -37.538 33.508 3.559 -7.200 0.735  0.179  H20  10M 40 
10M HO8  HO8  H 0 1 N N N -35.869 35.403 4.361 -6.100 2.334  1.573  HO8  10M 41 
10M H19  H19  H 0 1 N N N -35.569 33.633 5.890 -5.508 -1.155 1.882  H19  10M 42 
10M HO7  HO7  H 0 1 N N N -37.695 34.310 6.888 -7.596 -0.488 2.836  HO7  10M 43 
10M H18  H18  H 0 1 N N N -38.078 32.111 6.059 -7.354 -1.719 -0.486 H18  10M 44 
10M HO6  HO6  H 0 1 N N N -35.468 31.741 7.253 -7.208 -3.455 1.150  HO6  10M 45 
10M H16  H16  H 0 1 N N N -35.600 30.573 5.460 -4.317 -1.918 -0.232 H16  10M 46 
10M H17  H17  H 0 1 N N N -38.642 30.242 5.179 -5.425 -3.645 -1.682 H17  10M 47 
10M H17A H17A H 0 0 N N N -37.552 29.145 4.270 -6.159 -2.329 -2.630 H17A 10M 48 
10M HO5  HO5  H 0 1 N N N -37.383 28.092 6.122 -4.089 -3.058 -3.573 HO5  10M 49 
10M H12  H12  H 0 1 N N N -32.709 30.861 5.083 -1.438 0.045  1.531  H12  10M 50 
10M H13  H13  H 0 1 N N N -34.917 29.894 4.292 -2.744 -1.882 0.600  H13  10M 51 
10M H13A H13A H 0 0 N N N -34.028 29.075 2.968 -1.791 -1.767 -0.900 H13A 10M 52 
10M HO2  HO2  H 0 1 N N N -33.515 27.607 4.395 -0.846 -3.333 0.637  HO2  10M 53 
10M H11  H11  H 0 1 N N N -30.379 31.159 4.564 0.149  1.835  1.107  H11  10M 54 
10M H10  H10  H 0 1 N N N -29.170 28.211 4.311 2.809  1.258  1.155  H10  10M 55 
10M H10A H10A H 0 0 N N N -27.497 28.608 3.731 2.509  -0.071 0.010  H10A 10M 56 
10M H9   H9   H 0 1 N N N -28.712 30.712 5.393 4.191  0.885  -1.541 H9   10M 57 
10M H9A  H9A  H 0 1 N N N -28.481 29.105 6.240 4.491  2.215  -0.396 H9A  10M 58 
10M H8   H8   H 0 1 N N N -26.135 29.763 4.732 5.207  0.575  1.321  H8   10M 59 
10M H8A  H8A  H 0 1 N N N -26.604 31.149 5.831 4.907  -0.754 0.176  H8A  10M 60 
10M H7   H7   H 0 1 N N N -26.907 28.974 7.464 6.588  0.202  -1.376 H7   10M 61 
10M H7A  H7A  H 0 1 N N N -25.454 28.527 6.439 6.888  1.531  -0.231 H7A  10M 62 
10M H6   H6   H 0 1 N N N -24.992 31.158 7.158 7.604  -0.108 1.486  H6   10M 63 
10M H6A  H6A  H 0 1 N N N -25.702 30.371 8.660 7.304  -1.438 0.341  H6A  10M 64 
10M H5   H5   H 0 1 N N N -23.141 29.771 7.187 8.986  -0.482 -1.210 H5   10M 65 
10M H5A  H5A  H 0 1 N N N -23.476 30.065 8.979 9.286  0.848  -0.065 H5A  10M 66 
10M H4   H4   H 0 1 N N N -24.355 27.900 9.258 10.002 -0.792 1.651  H4   10M 67 
10M H4A  H4A  H 0 1 N N N -24.342 27.597 7.462 9.702  -2.121 0.507  H4A  10M 68 
10M H3   H3   H 0 1 N N N -21.886 27.656 7.463 11.383 -1.165 -1.045 H3   10M 69 
10M H3A  H3A  H 0 1 N N N -21.887 27.965 9.242 11.683 0.165  0.100  H3A  10M 70 
10M H2   H2   H 0 1 N N N -22.586 25.825 9.761 12.399 -1.475 1.817  H2   10M 71 
10M H2A  H2A  H 0 1 N N N -23.348 25.592 8.100 12.099 -2.805 0.672  H2A  10M 72 
10M H1   H1   H 0 1 N N N -21.355 24.991 7.128 13.781 -1.848 -0.879 H1   10M 73 
10M H1A  H1A  H 0 1 N N N -20.363 25.759 8.412 14.081 -0.519 0.265  H1A  10M 74 
10M H1B  H1B  H 0 1 N N N -21.232 24.223 8.747 14.501 -2.190 0.712  H1B  10M 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 
10M O10 C22  SING N N 1  
10M C22 C21  SING N N 2  
10M C22 C11  SING N N 3  
10M C21 O9   SING N N 4  
10M C21 C14  SING N N 5  
10M C14 O3   SING N N 6  
10M C14 C12  SING N N 7  
10M O3  C15  SING N N 8  
10M C15 C20  SING N N 9  
10M C15 O4   SING N N 10 
10M C20 O8   SING N N 11 
10M C20 C19  SING N N 12 
10M C19 O7   SING N N 13 
10M C19 C18  SING N N 14 
10M C18 O6   SING N N 15 
10M C18 C16  SING N N 16 
10M C16 C17  SING N N 17 
10M C16 O4   SING N N 18 
10M C17 O5   SING N N 19 
10M C12 C13  SING N N 20 
10M C12 O1   SING N N 21 
10M C13 O2   SING N N 22 
10M O1  C11  SING N N 23 
10M C11 S    SING N N 24 
10M S   C10  SING N N 25 
10M C10 C9   SING N N 26 
10M C9  C8   SING N N 27 
10M C8  C7   SING N N 28 
10M C7  C6   SING N N 29 
10M C6  C5   SING N N 30 
10M C5  C4   SING N N 31 
10M C4  C3   SING N N 32 
10M C3  C2   SING N N 33 
10M C2  C1   SING N N 34 
10M O10 HO10 SING N N 35 
10M C22 H22  SING N N 36 
10M C21 H21  SING N N 37 
10M O9  HO9  SING N N 38 
10M C14 H14  SING N N 39 
10M C15 H15  SING N N 40 
10M C20 H20  SING N N 41 
10M O8  HO8  SING N N 42 
10M C19 H19  SING N N 43 
10M O7  HO7  SING N N 44 
10M C18 H18  SING N N 45 
10M O6  HO6  SING N N 46 
10M C16 H16  SING N N 47 
10M C17 H17  SING N N 48 
10M C17 H17A SING N N 49 
10M O5  HO5  SING N N 50 
10M C12 H12  SING N N 51 
10M C13 H13  SING N N 52 
10M C13 H13A SING N N 53 
10M O2  HO2  SING N N 54 
10M C11 H11  SING N N 55 
10M C10 H10  SING N N 56 
10M C10 H10A SING N N 57 
10M C9  H9   SING N N 58 
10M C9  H9A  SING N N 59 
10M C8  H8   SING N N 60 
10M C8  H8A  SING N N 61 
10M C7  H7   SING N N 62 
10M C7  H7A  SING N N 63 
10M C6  H6   SING N N 64 
10M C6  H6A  SING N N 65 
10M C5  H5   SING N N 66 
10M C5  H5A  SING N N 67 
10M C4  H4   SING N N 68 
10M C4  H4A  SING N N 69 
10M C3  H3   SING N N 70 
10M C3  H3A  SING N N 71 
10M C2  H2   SING N N 72 
10M C2  H2A  SING N N 73 
10M C1  H1   SING N N 74 
10M C1  H1A  SING N N 75 
10M C1  H1B  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 
10M SMILES           ACDLabs              10.04 S(CCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO                                                                                                                                   
10M InChI            InChI                1.02b InChI=1/C22H42O10S/c1-2-3-4-5-6-7-8-9-10-33-22-19(29)17(27)20(14(12-24)31-22)32-21-18(28)16(26)15(25)13(11-23)30-21/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22+/m1/s1 
10M InChIKey         InChI                1.02b YZNNXXWNKQOETJ-HYLFJBCQBH                                                                                                                                                             
10M SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCCS[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                                                                                          
10M SMILES           CACTVS               3.341 CCCCCCCCCCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O                                                                                                       
10M SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCS[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                                                                                    
10M SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCCSC1C(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 
10M "SYSTEMATIC NAME" ACDLabs              10.04 "decyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside"                                                                     
10M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-decylsulfanyl-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 
# 
