data_3SA
# 
_chem_comp.id                                    3SA 
_chem_comp.name                                  "ACARBOSE DERIVED TRISACCHARIDE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C19 H33 N O13" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-O-(4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL)-ALPHA-D-ERYTHRO-HEXOPYRANOSE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-09-15 
_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                        483.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3SA 
_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        1XCW 
_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 
3SA C1X  C1X  C 0 1 N N S 1.473  15.332 39.913 5.981  1.234  -0.167 C1X  3SA 1  
3SA C2X  C2X  C 0 1 N N R 1.721  14.497 41.191 5.869  -0.051 0.656  C2X  3SA 2  
3SA C3X  C3X  C 0 1 N N R 2.836  15.143 42.033 4.631  -0.831 0.199  C3X  3SA 3  
3SA C4X  C4X  C 0 1 N N S 4.114  15.214 41.173 3.413  0.098  0.269  C4X  3SA 4  
3SA C5X  C5X  C 0 1 N N R 3.795  16.077 39.907 3.710  1.373  -0.523 C5X  3SA 5  
3SA C6X  C6X  C 0 1 N N N 5.027  16.195 38.983 2.488  2.293  -0.485 C6X  3SA 6  
3SA O1X  O1X  O 0 1 N Y N 0.949  16.610 40.219 6.076  0.904  -1.553 O1X  3SA 7  
3SA O2X  O2X  O 0 1 N N N 0.519  14.404 41.935 7.037  -0.851 0.460  O2X  3SA 8  
3SA O3X  O3X  O 0 1 N N N 3.066  14.365 43.189 4.425  -1.956 1.055  O3X  3SA 9  
3SA O4X  O4X  O 0 1 N N N 5.175  15.808 41.928 2.276  -0.561 -0.294 O4X  3SA 10 
3SA O5X  O5X  O 0 1 N N N 2.704  15.471 39.169 4.829  2.048  0.048  O5X  3SA 11 
3SA O6X  O6X  O 0 1 N N N 4.842  17.235 38.034 2.733  3.445  -1.295 O6X  3SA 12 
3SA C1Y  C1Y  C 0 1 N N R 6.342  15.008 42.008 1.696  -1.347 0.749  C1Y  3SA 13 
3SA C2Y  C2Y  C 0 1 N N R 6.762  14.726 43.468 0.721  -2.357 0.141  C2Y  3SA 14 
3SA C3Y  C3Y  C 0 1 N N S 7.230  16.025 44.149 -0.363 -1.600 -0.635 C3Y  3SA 15 
3SA C4Y  C4Y  C 0 1 N N S 8.423  16.599 43.341 -0.997 -0.562 0.297  C4Y  3SA 16 
3SA C5Y  C5Y  C 0 1 N N R 7.922  16.868 41.896 0.108  0.314  0.893  C5Y  3SA 17 
3SA C6Y  C6Y  C 0 1 N N N 9.054  17.425 41.037 -0.517 1.377  1.798  C6Y  3SA 18 
3SA O2Y  O2Y  O 0 1 N N N 5.669  14.149 44.161 1.427  -3.228 -0.746 O2Y  3SA 19 
3SA O3Y  O3Y  O 0 1 N N N 7.626  15.740 45.470 -1.361 -2.519 -1.084 O3Y  3SA 20 
3SA N4Y  N4Y  N 0 1 N N N 8.927  17.881 43.945 -1.931 0.277  -0.465 N4Y  3SA 21 
3SA O5Y  O5Y  O 0 1 N N N 7.432  15.638 41.306 1.003  -0.493 1.657  O5Y  3SA 22 
3SA C1Z  C1Z  C 0 1 N N S 10.026 17.823 44.976 -3.245 -0.376 -0.386 C1Z  3SA 23 
3SA C2Z  C2Z  C 0 1 N N S 10.902 19.112 44.942 -4.049 -0.052 -1.647 C2Z  3SA 24 
3SA O2Z  O2Z  O 0 1 N N N 10.078 20.235 45.062 -4.031 1.356  -1.889 O2Z  3SA 25 
3SA C3Z  C3Z  C 0 1 N N S 11.728 19.169 43.617 -5.493 -0.521 -1.436 C3Z  3SA 26 
3SA O3Z  O3Z  O 0 1 N N N 12.497 20.347 43.556 -5.505 -1.887 -1.018 O3Z  3SA 27 
3SA C4Z  C4Z  C 0 1 N N R 12.685 17.950 43.475 -6.130 0.354  -0.354 C4Z  3SA 28 
3SA O4Z  O4Z  O 0 1 N N N 12.974 17.699 42.120 -6.339 1.668  -0.875 O4Z  3SA 29 
3SA C5Z  C5Z  C 0 1 N N N 12.142 16.648 44.147 -5.230 0.431  0.844  C5Z  3SA 30 
3SA C6Z  C6Z  C 0 1 N N N 10.944 16.588 44.818 -3.974 0.118  0.829  C6Z  3SA 31 
3SA C7Z  C7Z  C 0 1 N N N 12.988 15.393 44.073 -5.825 0.903  2.146  C7Z  3SA 32 
3SA O7Z  O7Z  O 0 1 N N N 13.939 15.440 45.112 -4.816 0.907  3.157  O7Z  3SA 33 
3SA H1X  H1X  H 0 1 N N N 0.719  14.792 39.293 6.873  1.782  0.137  H1X  3SA 34 
3SA H2X  H2X  H 0 1 N N N 2.048  13.469 40.908 5.772  0.199  1.713  H2X  3SA 35 
3SA H3X  H3X  H 0 1 N N N 2.539  16.170 42.351 4.772  -1.172 -0.827 H3X  3SA 36 
3SA H4X  H4X  H 0 1 N N N 4.438  14.192 40.866 3.209  0.354  1.308  H4X  3SA 37 
3SA H5X  H5X  H 0 1 N N N 3.510  17.099 40.249 3.934  1.111  -1.557 H5X  3SA 38 
3SA H6X1 1H6X H 0 0 N N N 5.270  15.224 38.491 1.618  1.759  -0.868 H6X1 3SA 39 
3SA H6X2 2H6X H 0 0 N N N 5.969  16.328 39.564 2.300  2.605  0.542  H6X2 3SA 40 
3SA H6   H6   H 0 1 N N N 0.797  17.123 39.434 6.145  1.739  -2.036 H6   3SA 41 
3SA H5   H5   H 0 1 N N N 0.671  13.891 42.720 7.790  -0.324 0.760  H5   3SA 42 
3SA H4   H4   H 0 1 N N N 3.754  14.764 43.709 5.213  -2.512 0.979  H4   3SA 43 
3SA H6X  H6X  H 0 1 N N N 5.600  17.308 37.466 1.941  3.997  -1.243 H6X  3SA 44 
3SA H1Y  H1Y  H 0 1 N N N 6.098  14.031 41.529 2.484  -1.879 1.282  H1Y  3SA 45 
3SA H2Y  H2Y  H 0 1 N N N 7.617  14.010 43.484 0.259  -2.943 0.935  H2Y  3SA 46 
3SA H3Y  H3Y  H 0 1 N N N 6.404  16.773 44.177 0.085  -1.098 -1.493 H3Y  3SA 47 
3SA H1   H1   H 0 1 N N N 9.266  15.869 43.350 -1.533 -1.070 1.099  H1   3SA 48 
3SA H5Y  H5Y  H 0 1 N N N 7.096  17.615 41.941 0.658  0.801  0.088  H5Y  3SA 49 
3SA H6Y1 1H6Y H 0 0 N N N 9.950  16.762 41.049 0.271  1.931  2.307  H6Y1 3SA 50 
3SA H6Y2 2H6Y H 0 0 N N N 8.694  17.618 39.999 -1.112 2.063  1.195  H6Y2 3SA 51 
3SA H6Y3 3H6Y H 0 0 N N N 9.514  18.333 41.493 -1.157 0.894  2.537  H6Y3 3SA 52 
3SA H3   H3   H 0 1 N N N 5.927  13.976 45.059 2.101  -3.677 -0.219 H3   3SA 53 
3SA H2   H2   H 0 1 N N N 7.915  16.542 45.890 -0.915 -3.159 -1.655 H2   3SA 54 
3SA H4Y  H4Y  H 0 1 N N N 8.136  18.392 44.337 -2.011 1.150  0.035  H4Y  3SA 55 
3SA H1Z  H1Z  H 0 1 N N N 9.507  17.742 45.959 -3.108 -1.455 -0.312 H1Z  3SA 56 
3SA H2Z  H2Z  H 0 1 N N N 11.620 19.097 45.795 -3.614 -0.576 -2.499 H2Z  3SA 57 
3SA H7   H7   H 0 1 N N N 10.612 21.021 45.041 -4.560 1.510  -2.683 H7   3SA 58 
3SA H3Z  H3Z  H 0 1 N N N 10.989 19.149 42.783 -6.052 -0.418 -2.367 H3Z  3SA 59 
3SA H8   H8   H 0 1 N N N 12.999 20.382 42.750 -6.431 -2.130 -0.882 H8   3SA 60 
3SA H4Z  H4Z  H 0 1 N N N 13.617 18.231 44.018 -7.088 -0.075 -0.060 H4Z  3SA 61 
3SA H9   H9   H 0 1 N N N 13.558 16.955 42.033 -6.750 2.186  -0.169 H9   3SA 62 
3SA H6Z  H6Z  H 0 1 N N N 10.727 15.583 45.216 -3.416 0.218  1.749  H6Z  3SA 63 
3SA H7Z1 1H7Z H 0 0 N N N 13.454 15.247 43.071 -6.218 1.912  2.021  H7Z1 3SA 64 
3SA H7Z2 2H7Z H 0 0 N N N 12.377 14.461 44.092 -6.632 0.232  2.440  H7Z2 3SA 65 
3SA H7Z  H7Z  H 0 1 N N N 14.469 14.653 45.066 -5.238 1.214  3.971  H7Z  3SA 66 
# 
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 
3SA C1X C2X  SING N N 1  
3SA C1X O1X  SING N N 2  
3SA C1X O5X  SING N N 3  
3SA C1X H1X  SING N N 4  
3SA C2X C3X  SING N N 5  
3SA C2X O2X  SING N N 6  
3SA C2X H2X  SING N N 7  
3SA C3X C4X  SING N N 8  
3SA C3X O3X  SING N N 9  
3SA C3X H3X  SING N N 10 
3SA C4X C5X  SING N N 11 
3SA C4X O4X  SING N N 12 
3SA C4X H4X  SING N N 13 
3SA C5X C6X  SING N N 14 
3SA C5X O5X  SING N N 15 
3SA C5X H5X  SING N N 16 
3SA C6X O6X  SING N N 17 
3SA C6X H6X1 SING N N 18 
3SA C6X H6X2 SING N N 19 
3SA O1X H6   SING N N 20 
3SA O2X H5   SING N N 21 
3SA O3X H4   SING N N 22 
3SA O4X C1Y  SING N N 23 
3SA O6X H6X  SING N N 24 
3SA C1Y C2Y  SING N N 25 
3SA C1Y O5Y  SING N N 26 
3SA C1Y H1Y  SING N N 27 
3SA C2Y C3Y  SING N N 28 
3SA C2Y O2Y  SING N N 29 
3SA C2Y H2Y  SING N N 30 
3SA C3Y C4Y  SING N N 31 
3SA C3Y O3Y  SING N N 32 
3SA C3Y H3Y  SING N N 33 
3SA C4Y C5Y  SING N N 34 
3SA C4Y N4Y  SING N N 35 
3SA C4Y H1   SING N N 36 
3SA C5Y C6Y  SING N N 37 
3SA C5Y O5Y  SING N N 38 
3SA C5Y H5Y  SING N N 39 
3SA C6Y H6Y1 SING N N 40 
3SA C6Y H6Y2 SING N N 41 
3SA C6Y H6Y3 SING N N 42 
3SA O2Y H3   SING N N 43 
3SA O3Y H2   SING N N 44 
3SA N4Y C1Z  SING N N 45 
3SA N4Y H4Y  SING N N 46 
3SA C1Z C2Z  SING N N 47 
3SA C1Z C6Z  SING N N 48 
3SA C1Z H1Z  SING N N 49 
3SA C2Z O2Z  SING N N 50 
3SA C2Z C3Z  SING N N 51 
3SA C2Z H2Z  SING N N 52 
3SA O2Z H7   SING N N 53 
3SA C3Z O3Z  SING N N 54 
3SA C3Z C4Z  SING N N 55 
3SA C3Z H3Z  SING N N 56 
3SA O3Z H8   SING N N 57 
3SA C4Z O4Z  SING N N 58 
3SA C4Z C5Z  SING N N 59 
3SA C4Z H4Z  SING N N 60 
3SA O4Z H9   SING N N 61 
3SA C5Z C6Z  DOUB N N 62 
3SA C5Z C7Z  SING N N 63 
3SA C6Z H6Z  SING N N 64 
3SA C7Z O7Z  SING N N 65 
3SA C7Z H7Z1 SING N N 66 
3SA C7Z H7Z2 SING N N 67 
3SA O7Z H7Z  SING N N 68 
# 
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 
3SA SMILES           ACDLabs              10.04 OC3C(OC2OC(C)C(NC1C=C(CO)C(O)C(O)C1O)C(O)C2O)C(OC(O)C3O)CO                                                                                                                                           
3SA InChI            InChI                1.02b InChI=1/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-/m1/s1 
3SA InChIKey         InChI                1.02b SNMISNLUIRCRQE-SFSRYZOZBV                                                                                                                                                                            
3SA SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3C=C(CO)[C@@H](O)[C@H](O)[C@H]3O                                                                             
3SA SMILES           CACTVS               3.341 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3C=C(CO)[CH](O)[CH](O)[CH]3O                                                                                                 
3SA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)N[C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O)CO                                                                           
3SA SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)NC3C=C(C(C(C3O)O)O)CO                                                                                                                                         
# 
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 
3SA "SYSTEMATIC NAME" ACDLabs              10.04 4-O-(4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl)-alpha-D-glucopyranose                                              
3SA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol 
# 
