data_0SA
# 
_chem_comp.id                                    0SA 
_chem_comp.name                                  "undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H44 O10 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-05-18 
_chem_comp.pdbx_modified_date                    2012-09-21 
_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                        512.654 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0SA 
_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        4F4C 
_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 
0SA CL    CL    C 0 1 N N N -26.861 -17.548 -11.200 14.450 2.013  -0.714 CL    0SA 1  
0SA CK    CK    C 0 1 N N N -26.006 -16.416 -10.629 13.420 1.145  0.012  CK    0SA 2  
0SA CJ    CJ    C 0 1 N N N -26.813 -15.114 -10.594 12.034 1.390  -0.587 CJ    0SA 3  
0SA CI    CI    C 0 1 N N N -25.898 -13.948 -10.200 11.004 0.522  0.139  CI    0SA 4  
0SA CH    CH    C 0 1 N N N -26.709 -12.655 -10.098 9.618  0.767  -0.460 CH    0SA 5  
0SA CG    CG    C 0 1 N N N -25.882 -11.582 -9.384  8.588  -0.101 0.266  CG    0SA 6  
0SA CF    CF    C 0 1 N N N -26.775 -10.366 -9.111  7.201  0.144  -0.333 CF    0SA 7  
0SA CD    CD    C 0 1 N N N -26.063 -9.369  -8.201  6.172  -0.724 0.393  CD    0SA 8  
0SA CC    CC    C 0 1 N N N -26.952 -8.135  -8.015  4.785  -0.479 -0.206 CC    0SA 9  
0SA CB    CB    C 0 1 N N N -26.089 -6.992  -7.470  3.755  -1.347 0.521  CB    0SA 10 
0SA CA    CA    C 0 1 N N N -26.853 -5.652  -7.500  2.369  -1.102 -0.079 CA    0SA 11 
0SA "S1'" "S1'" S 0 1 N N N -25.773 -4.254  -7.109  1.148  -2.131 0.783  "S1'" 0SA 12 
0SA "C1'" "C1'" C 0 1 N N S -25.750 -4.224  -5.329  -0.405 -1.708 -0.055 "C1'" 0SA 13 
0SA "C2'" "C2'" C 0 1 N N R -24.601 -3.338  -4.876  -1.531 -2.596 0.481  "C2'" 0SA 14 
0SA "O2'" "O2'" O 0 1 N N N -23.372 -3.870  -5.389  -1.244 -3.963 0.182  "O2'" 0SA 15 
0SA "C3'" "C3'" C 0 1 N N R -24.549 -3.297  -3.357  -2.850 -2.192 -0.187 "C3'" 0SA 16 
0SA "O3'" "O3'" O 0 1 N N N -23.576 -2.313  -2.969  -3.919 -2.966 0.360  "O3'" 0SA 17 
0SA "O5'" "O5'" O 0 1 N N N -26.961 -3.629  -4.847  -0.722 -0.337 0.193  "O5'" 0SA 18 
0SA "C5'" "C5'" C 0 1 N N R -27.021 -3.731  -3.419  -1.920 0.110  -0.445 "C5'" 0SA 19 
0SA "C6'" "C6'" C 0 1 N N N -28.386 -3.174  -3.010  -2.142 1.591  -0.134 "C6'" 0SA 20 
0SA "O6'" "O6'" O 0 1 N N N -29.401 -3.852  -3.755  -1.083 2.362  -0.705 "O6'" 0SA 21 
0SA "C4'" "C4'" C 0 1 N N S -25.903 -2.939  -2.748  -3.108 -0.705 0.074  "C4'" 0SA 22 
0SA O1    O1    O 0 1 N N N -25.905 -3.228  -1.336  -4.298 -0.300 -0.605 O1    0SA 23 
0SA C1    C1    C 0 1 N N R -25.330 -2.199  -0.512  -5.499 -0.550 0.128  C1    0SA 24 
0SA O5    O5    O 0 1 N N N -26.175 -1.038  -0.465  -5.595 0.373  1.215  O5    0SA 25 
0SA C5    C5    C 0 1 N N R -27.469 -1.320  0.090   -5.598 1.745  0.816  C5    0SA 26 
0SA C6    C6    C 0 1 N N N -28.332 -0.055  0.036   -5.675 2.637  2.057  C6    0SA 27 
0SA O6    O6    O 0 1 N N N -28.856 0.118   -1.282  -4.489 2.473  2.836  O6    0SA 28 
0SA C4    C4    C 0 1 N N S -27.365 -1.819  1.525   -6.810 2.012  -0.080 C4    0SA 29 
0SA O4    O4    O 0 1 N N N -28.665 -2.237  1.967   -6.784 3.369  -0.528 O4    0SA 30 
0SA C3    C3    C 0 1 N N S -26.438 -3.025  1.580   -6.757 1.073  -1.290 C3    0SA 31 
0SA O3    O3    O 0 1 N N N -26.190 -3.365  2.953   -7.923 1.264  -2.095 O3    0SA 32 
0SA C2    C2    C 0 1 N N R -25.112 -2.703  0.908   -6.707 -0.376 -0.796 C2    0SA 33 
0SA O2    O2    O 0 1 N N N -24.283 -3.874  0.903   -6.584 -1.258 -1.914 O2    0SA 34 
0SA H1    H1    H 0 1 N N N -26.273 -18.478 -11.221 15.438 1.839  -0.287 H1    0SA 35 
0SA H2    H2    H 0 1 N N N -27.750 -17.691 -10.568 14.461 1.754  -1.773 H2    0SA 36 
0SA H3    H3    H 0 1 N N N -27.175 -17.290 -12.222 14.185 3.064  -0.600 H3    0SA 37 
0SA H4    H4    H 0 1 N N N -25.692 -16.677 -9.608  13.685 0.094  -0.102 H4    0SA 38 
0SA H5    H5    H 0 1 N N N -25.117 -16.276 -11.262 13.409 1.404  1.071  H5    0SA 39 
0SA H6    H6    H 0 1 N N N -27.241 -14.923 -11.589 11.769 2.441  -0.473 H6    0SA 40 
0SA H7    H7    H 0 1 N N N -27.625 -15.207 -9.857  12.045 1.131  -1.646 H7    0SA 41 
0SA H8    H8    H 0 1 N N N -25.433 -14.163 -9.227  11.269 -0.529 0.025  H8    0SA 42 
0SA H9    H9    H 0 1 N N N -25.114 -13.827 -10.962 10.993 0.781  1.198  H9    0SA 43 
0SA H10   H10   H 0 1 N N N -26.968 -12.305 -11.108 9.352  1.818  -0.346 H10   0SA 44 
0SA H11   H11   H 0 1 N N N -27.631 -12.845 -9.529  9.628  0.508  -1.519 H11   0SA 45 
0SA H12   H12   H 0 1 N N N -25.501 -11.982 -8.432  8.853  -1.152 0.152  H12   0SA 46 
0SA H13   H13   H 0 1 N N N -25.036 -11.283 -10.021 8.577  0.158  1.325  H13   0SA 47 
0SA H14   H14   H 0 1 N N N -27.018 -9.875  -10.065 6.936  1.195  -0.219 H14   0SA 48 
0SA H15   H15   H 0 1 N N N -27.703 -10.701 -8.624  7.212  -0.115 -1.392 H15   0SA 49 
0SA H16   H16   H 0 1 N N N -25.871 -9.835  -7.223  6.436  -1.775 0.279  H16   0SA 50 
0SA H17   H17   H 0 1 N N N -25.108 -9.070  -8.658  6.160  -0.465 1.452  H17   0SA 51 
0SA H18   H18   H 0 1 N N N -27.388 -7.843  -8.982  4.520  0.572  -0.091 H18   0SA 52 
0SA H19   H19   H 0 1 N N N -27.759 -8.363  -7.303  4.796  -0.738 -1.265 H19   0SA 53 
0SA H20   H20   H 0 1 N N N -25.806 -7.220  -6.432  4.020  -2.398 0.406  H20   0SA 54 
0SA H21   H21   H 0 1 N N N -25.182 -6.902  -8.086  3.744  -1.088 1.579  H21   0SA 55 
0SA H22   H22   H 0 1 N N N -27.275 -5.505  -8.505  2.104  -0.051 0.036  H22   0SA 56 
0SA H23   H23   H 0 1 N N N -27.668 -5.690  -6.762  2.380  -1.361 -1.138 H23   0SA 57 
0SA H24   H24   H 0 1 N N N -25.618 -5.257  -4.974  -0.295 -1.868 -1.127 H24   0SA 58 
0SA H25   H25   H 0 1 N N N -24.762 -2.319  -5.257  -1.615 -2.467 1.560  H25   0SA 59 
0SA H26   H26   H 0 1 N N N -22.648 -3.322  -5.110  -0.419 -4.286 0.570  H26   0SA 60 
0SA H27   H27   H 0 1 N N N -24.247 -4.288  -2.987  -2.784 -2.369 -1.261 H27   0SA 61 
0SA H28   H28   H 0 1 N N N -23.528 -2.271  -2.021  -3.818 -3.920 0.237  H28   0SA 62 
0SA H29   H29   H 0 1 N N N -26.954 -4.784  -3.107  -1.830 -0.026 -1.523 H29   0SA 63 
0SA H30   H30   H 0 1 N N N -28.426 -2.096  -3.227  -3.094 1.912  -0.558 H30   0SA 64 
0SA H31   H31   H 0 1 N N N -28.545 -3.338  -1.934  -2.158 1.737  0.946  H31   0SA 65 
0SA H32   H32   H 0 1 N N N -30.254 -3.514  -3.509  -1.159 3.313  -0.546 H32   0SA 66 
0SA H33   H33   H 0 1 N N N -26.087 -1.866  -2.908  -3.223 -0.538 1.145  H33   0SA 67 
0SA H34   H34   H 0 1 N N N -24.351 -1.914  -0.925  -5.482 -1.568 0.517  H34   0SA 68 
0SA H35   H35   H 0 1 N N N -27.963 -2.098  -0.511  -4.683 1.966  0.266  H35   0SA 69 
0SA H36   H36   H 0 1 N N N -27.718 0.818   0.302   -5.767 3.679  1.750  H36   0SA 70 
0SA H37   H37   H 0 1 N N N -29.163 -0.150  0.750   -6.543 2.356  2.653  H37   0SA 71 
0SA H38   H38   H 0 1 N N N -29.390 0.903   -1.310  -4.469 3.010  3.640  H38   0SA 72 
0SA H39   H39   H 0 1 N N N -26.970 -1.018  2.168   -7.726 1.830  0.482  H39   0SA 73 
0SA H40   H40   H 0 1 N N N -28.610 -2.550  2.862   -7.524 3.608  -1.102 H40   0SA 74 
0SA H41   H41   H 0 1 N N N -26.912 -3.869  1.057   -5.867 1.289  -1.881 H41   0SA 75 
0SA H42   H42   H 0 1 N N N -27.012 -3.568  3.383   -7.955 0.700  -2.879 H42   0SA 76 
0SA H43   H43   H 0 1 N N N -24.617 -1.907  1.484   -7.621 -0.606 -0.248 H43   0SA 77 
0SA H44   H44   H 0 1 N N N -24.156 -4.176  1.795   -6.542 -2.193 -1.674 H44   0SA 78 
# 
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 
0SA CL    CK    SING N N 1  
0SA CK    CJ    SING N N 2  
0SA CJ    CI    SING N N 3  
0SA CI    CH    SING N N 4  
0SA CH    CG    SING N N 5  
0SA CG    CF    SING N N 6  
0SA CF    CD    SING N N 7  
0SA CD    CC    SING N N 8  
0SA CC    CB    SING N N 9  
0SA CA    CB    SING N N 10 
0SA CA    "S1'" SING N N 11 
0SA "S1'" "C1'" SING N N 12 
0SA "O2'" "C2'" SING N N 13 
0SA "C1'" "C2'" SING N N 14 
0SA "C1'" "O5'" SING N N 15 
0SA "C2'" "C3'" SING N N 16 
0SA "O5'" "C5'" SING N N 17 
0SA "O6'" "C6'" SING N N 18 
0SA "C5'" "C6'" SING N N 19 
0SA "C5'" "C4'" SING N N 20 
0SA "C3'" "O3'" SING N N 21 
0SA "C3'" "C4'" SING N N 22 
0SA "C4'" O1    SING N N 23 
0SA O1    C1    SING N N 24 
0SA O6    C6    SING N N 25 
0SA C1    O5    SING N N 26 
0SA C1    C2    SING N N 27 
0SA O5    C5    SING N N 28 
0SA C6    C5    SING N N 29 
0SA C5    C4    SING N N 30 
0SA O2    C2    SING N N 31 
0SA C2    C3    SING N N 32 
0SA C4    C3    SING N N 33 
0SA C4    O4    SING N N 34 
0SA C3    O3    SING N N 35 
0SA CL    H1    SING N N 36 
0SA CL    H2    SING N N 37 
0SA CL    H3    SING N N 38 
0SA CK    H4    SING N N 39 
0SA CK    H5    SING N N 40 
0SA CJ    H6    SING N N 41 
0SA CJ    H7    SING N N 42 
0SA CI    H8    SING N N 43 
0SA CI    H9    SING N N 44 
0SA CH    H10   SING N N 45 
0SA CH    H11   SING N N 46 
0SA CG    H12   SING N N 47 
0SA CG    H13   SING N N 48 
0SA CF    H14   SING N N 49 
0SA CF    H15   SING N N 50 
0SA CD    H16   SING N N 51 
0SA CD    H17   SING N N 52 
0SA CC    H18   SING N N 53 
0SA CC    H19   SING N N 54 
0SA CB    H20   SING N N 55 
0SA CB    H21   SING N N 56 
0SA CA    H22   SING N N 57 
0SA CA    H23   SING N N 58 
0SA "C1'" H24   SING N N 59 
0SA "C2'" H25   SING N N 60 
0SA "O2'" H26   SING N N 61 
0SA "C3'" H27   SING N N 62 
0SA "O3'" H28   SING N N 63 
0SA "C5'" H29   SING N N 64 
0SA "C6'" H30   SING N N 65 
0SA "C6'" H31   SING N N 66 
0SA "O6'" H32   SING N N 67 
0SA "C4'" H33   SING N N 68 
0SA C1    H34   SING N N 69 
0SA C5    H35   SING N N 70 
0SA C6    H36   SING N N 71 
0SA C6    H37   SING N N 72 
0SA O6    H38   SING N N 73 
0SA C4    H39   SING N N 74 
0SA O4    H40   SING N N 75 
0SA C3    H41   SING N N 76 
0SA O3    H42   SING N N 77 
0SA C2    H43   SING N N 78 
0SA O2    H44   SING N N 79 
# 
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 
0SA SMILES           ACDLabs              12.01 "S(CCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO"                                                                                                                                      
0SA InChI            InChI                1.03  "InChI=1S/C23H44O10S/c1-2-3-4-5-6-7-8-9-10-11-34-23-20(30)18(28)21(15(13-25)32-23)33-22-19(29)17(27)16(26)14(12-24)31-22/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23+/m1/s1" 
0SA InChIKey         InChI                1.03  SQISXDUZDUDUNY-GNKAUAAYSA-N                                                                                                                                                                 
0SA SMILES_CANONICAL CACTVS               3.370 "CCCCCCCCCCCS[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"                                                                                             
0SA SMILES           CACTVS               3.370 "CCCCCCCCCCCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O"                                                                                                          
0SA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCS[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"                                                                                       
0SA SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCCCCCCCSC1C(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 
0SA "SYSTEMATIC NAME" ACDLabs              12.01 "undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside"                                                                             
0SA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5-bis(oxidanyl)-6-undecylsulfanyl-oxan-3-yl]oxy-oxane-3,4,5-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0SA "Create component" 2012-05-18 RCSB 
0SA "Initial release"  2012-09-21 RCSB 
# 
