data_5SA
# 
_chem_comp.id                                    5SA 
_chem_comp.name                                  "ACARBOSE DERIVED PENTASACCHARIDE" 
_chem_comp.type                                  SACCHARIDE 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C31 H53 N O23" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
4-O-(4,6-DIDEOXY-4-{[4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL)-ALPHA-D-ARABINO-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                   OBS 
_chem_comp.pdbx_replaced_by                      ARE 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        807.745 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5SA 
_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        1XD0 
_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 
5SA CR1  CR1  C 0 1 N N S 1.499  15.283 39.981 -8.068  3.560  0.884  CR1  5SA 1   
5SA CR2  CR2  C 0 1 N N R 1.736  14.473 41.285 -8.376  3.024  -0.516 CR2  5SA 2   
5SA CR3  CR3  C 0 1 N N R 2.847  15.133 42.110 -7.939  1.557  -0.597 CR3  5SA 3   
5SA CR4  CR4  C 0 1 N N S 4.145  15.159 41.263 -6.470  1.459  -0.169 CR4  5SA 4   
5SA CR5  CR5  C 0 1 N N R 3.869  16.001 39.931 -6.304  2.114  1.204  CR5  5SA 5   
5SA CR6  CR6  C 0 1 N N N 5.025  16.056 39.083 -4.847  1.993  1.654  CR6  5SA 6   
5SA OR1  OR1  O 0 1 N Y N 1.011  16.588 40.245 -8.758  2.772  1.856  OR1  5SA 7   
5SA OR2  OR2  O 0 1 N N N 0.531  14.436 42.017 -9.779  3.120  -0.769 OR2  5SA 8   
5SA OR3  OR3  O 0 1 N N N 3.042  14.363 43.275 -8.080  1.085  -1.938 OR3  5SA 9   
5SA OR4  OR4  O 0 1 N N N 5.177  15.781 42.027 -6.085  0.085  -0.093 OR4  5SA 10  
5SA OR5  OR5  O 0 1 N N N 2.762  15.366 39.206 -6.665  3.492  1.130  OR5  5SA 11  
5SA OR6  OR6  O 0 1 N N N 5.490  14.764 38.709 -4.715  2.502  2.983  OR6  5SA 12  
5SA CV1  CV1  C 0 1 N N R 6.346  15.038 42.138 -5.794  -0.337 -1.427 CV1  5SA 13  
5SA CV2  CV2  C 0 1 N N R 6.783  14.767 43.573 -5.686  -1.863 -1.465 CV2  5SA 14  
5SA CV3  CV3  C 0 1 N N S 7.265  16.033 44.276 -4.580  -2.309 -0.502 CV3  5SA 15  
5SA CV4  CV4  C 0 1 N N S 8.441  16.633 43.473 -3.293  -1.554 -0.852 CV4  5SA 16  
5SA CV5  CV5  C 0 1 N N R 7.896  16.965 42.038 -3.582  -0.052 -0.859 CV5  5SA 17  
5SA CV6  CV6  C 0 1 N N N 8.996  17.574 41.182 -2.294  0.713  -1.173 CV6  5SA 18  
5SA OV2  OV2  O 0 1 N N N 5.711  14.161 44.260 -6.931  -2.440 -1.067 OV2  5SA 19  
5SA OV3  OV3  O 0 1 N N N 7.683  15.681 45.574 -4.367  -3.715 -0.635 OV3  5SA 20  
5SA NV4  NV4  N 0 1 N N N 8.929  17.860 44.141 -2.261  -1.852 0.151  NV4  5SA 21  
5SA OV5  OV5  O 0 1 N N N 7.416  15.713 41.423 -4.563  0.246  -1.850 OV5  5SA 22  
5SA CQ1  CQ1  C 0 1 N N S 13.633 18.035 41.134 3.566   -2.608 0.975  CQ1  5SA 23  
5SA CQ2  CQ2  C 0 1 N N R 13.210 18.276 39.668 4.360   -2.083 2.173  CQ2  5SA 24  
5SA CQ3  CQ3  C 0 1 N N R 13.278 16.978 38.807 4.561   -0.572 2.018  CQ3  5SA 25  
5SA CQ4  CQ4  C 0 1 N N S 14.701 16.417 38.857 5.194   -0.302 0.648  CQ4  5SA 26  
5SA CQ5  CQ5  C 0 1 N N R 14.960 16.064 40.384 4.338   -0.960 -0.436 CQ5  5SA 27  
5SA CQ6  CQ6  C 0 1 N N N 16.341 15.473 40.647 4.945   -0.667 -1.809 CQ6  5SA 28  
5SA OQ2  OQ2  O 0 1 N N N 11.881 18.764 39.640 3.637   -2.347 3.378  OQ2  5SA 29  
5SA OQ3  OQ3  O 0 1 N N N 12.904 17.333 37.474 5.425   -0.092 3.049  OQ3  5SA 30  
5SA OQ4  OQ4  O 0 1 N N N 14.784 15.254 38.083 5.256   1.107  0.418  OQ4  5SA 31  
5SA OQ5  OQ5  O 0 1 N N N 14.860 17.263 41.191 4.296   -2.371 -0.228 OQ5  5SA 32  
5SA OQ6  OQ6  O 0 1 N N N 17.346 16.270 40.063 4.098   -1.201 -2.829 OQ6  5SA 33  
5SA CW1  CW1  C 0 1 N N R 15.897 15.319 37.178 6.458   1.574  1.034  CW1  5SA 34  
5SA CW2  CW2  C 0 1 N N R 15.467 15.284 35.692 6.375   3.090  1.228  CW2  5SA 35  
5SA CW3  CW3  C 0 1 N N S 14.794 13.918 35.395 6.170   3.759  -0.134 CW3  5SA 36  
5SA CW4  CW4  C 0 1 N N S 15.840 12.821 35.661 7.275   3.284  -1.085 CW4  5SA 37  
5SA CW5  CW5  C 0 1 N N R 16.266 12.888 37.179 7.290   1.753  -1.105 CW5  5SA 38  
5SA CW6  CW6  C 0 1 N N N 17.333 11.821 37.496 8.369   1.270  -2.077 CW6  5SA 39  
5SA OW2  OW2  O 0 1 N N N 14.577 16.353 35.473 5.275   3.402  2.085  OW2  5SA 40  
5SA OW3  OW3  O 0 1 N N N 14.412 13.880 34.040 6.239   5.179  0.010  OW3  5SA 41  
5SA OW4  OW4  O 0 1 N N N 15.269 11.551 35.392 7.020   3.777  -2.401 OW4  5SA 42  
5SA OW5  OW5  O 0 1 N N N 16.823 14.205 37.443 7.572   1.255  0.201  OW5  5SA 43  
5SA OW6  OW6  O 0 1 N N N 16.856 10.523 37.265 8.304   -0.153 -2.192 OW6  5SA 44  
5SA CY1  CY1  C 0 1 N N S 10.115 17.803 45.117 -1.514  -3.016 -0.344 CY1  5SA 45  
5SA CY2  CY2  C 0 1 N N S 11.030 19.066 44.873 -0.935  -3.789 0.843  CY2  5SA 46  
5SA OY2  OY2  O 0 1 N N N 10.309 20.246 45.013 -1.957  -4.012 1.817  OY2  5SA 47  
5SA CY3  CY3  C 0 1 N N R 11.671 18.993 43.416 0.194   -2.961 1.461  CY3  5SA 48  
5SA OY3  OY3  O 0 1 N N N 12.487 20.107 43.170 0.641   -3.576 2.670  OY3  5SA 49  
5SA CY4  CY4  C 0 1 N N R 12.508 17.634 43.207 1.349   -2.895 0.459  CY4  5SA 50  
5SA OY4  OY4  O 0 1 N N N 12.610 17.347 41.817 2.307   -1.935 0.907  OY4  5SA 51  
5SA CY5  CY5  C 0 1 N N N 11.809 16.414 43.809 0.837   -2.495 -0.894 CY5  5SA 52  
5SA CY6  CY6  C 0 1 N N N 11.121 16.606 44.955 -0.407  -2.551 -1.245 CY6  5SA 53  
5SA CY7  CY7  C 0 1 N N N 12.755 15.195 43.982 1.835   -1.995 -1.907 CY7  5SA 54  
5SA OY7  OY7  O 0 1 N N N 13.788 15.494 44.950 1.191   -1.840 -3.173 OY7  5SA 55  
5SA HR1  HR1  H 0 1 N N N 0.722  14.747 39.388 -8.398  4.596  0.956  HR1  5SA 56  
5SA HR2  HR2  H 0 1 N N N 2.053  13.433 41.040 -7.831  3.609  -1.258 HR2  5SA 57  
5SA HR3  HR3  H 0 1 N N N 2.574  16.177 42.391 -8.555  0.955  0.070  HR3  5SA 58  
5SA HR4  HR4  H 0 1 N N N 4.459  14.124 40.990 -5.843  1.974  -0.896 HR4  5SA 59  
5SA HR5  HR5  H 0 1 N N N 3.614  17.048 40.218 -6.949  1.609  1.924  HR5  5SA 60  
5SA HR61 1HR6 H 0 0 N N N 5.840  16.654 39.554 -4.546  0.945  1.635  HR61 5SA 61  
5SA HR62 2HR6 H 0 0 N N N 4.834  16.689 38.185 -4.210  2.566  0.981  HR62 5SA 62  
5SA H6   H6   H 0 1 N N N 0.866  17.083 39.448 -8.538  3.142  2.722  H6   5SA 63  
5SA H5   H5   H 0 1 N N N 0.676  13.941 42.815 -10.011 4.057  -0.708 H5   5SA 64  
5SA H4   H4   H 0 1 N N N 3.730  14.772 43.786 -9.016  1.165  -2.166 H4   5SA 65  
5SA HR6  HR6  H 0 1 N N N 6.255  14.800 38.148 -3.784  2.407  3.227  HR6  5SA 66  
5SA HV1  HV1  H 0 1 N N N 6.126  14.041 41.690 -6.595  -0.013 -2.092 HV1  5SA 67  
5SA HV2  HV2  H 0 1 N N N 7.658  14.076 43.565 -5.441  -2.186 -2.477 HV2  5SA 68  
5SA HV3  HV3  H 0 1 N N N 6.451  16.792 44.340 -4.873  -2.079 0.523  HV3  5SA 69  
5SA H1   H1   H 0 1 N N N 9.294  15.918 43.410 -2.944  -1.865 -1.837 H1   5SA 70  
5SA HV5  HV5  H 0 1 N N N 7.063  17.703 42.112 -3.953  0.251  0.120  HV5  5SA 71  
5SA HV61 1HV6 H 0 0 N N N 9.900  16.923 41.143 -2.524  1.768  -1.318 HV61 5SA 72  
5SA HV62 2HV6 H 0 0 N N N 8.609  17.810 40.163 -1.596  0.604  -0.342 HV62 5SA 73  
5SA HV63 3HV6 H 0 0 N N N 9.456  18.466 41.669 -1.844  0.310  -2.080 HV63 5SA 74  
5SA H3   H3   H 0 1 N N N 5.983  13.992 45.154 -7.597  -2.128 -1.695 H3   5SA 75  
5SA H2   H2   H 0 1 N N N 7.983  16.469 46.012 -5.205  -4.147 -0.418 H2   5SA 76  
5SA HV4  HV4  H 0 1 N N N 8.142  18.296 44.621 -1.619  -1.073 0.146  HV4  5SA 77  
5SA HQ1  HQ1  H 0 1 N N N 13.809 19.023 41.620 3.399   -3.678 1.092  HQ1  5SA 78  
5SA HQ2  HQ2  H 0 1 N N N 13.923 19.016 39.235 5.330   -2.578 2.213  HQ2  5SA 79  
5SA HQ3  HQ3  H 0 1 N N N 12.589 16.190 39.191 3.598   -0.066 2.082  HQ3  5SA 80  
5SA HQ4  HQ4  H 0 1 N N N 15.449 17.143 38.460 6.200   -0.720 0.622  HQ4  5SA 81  
5SA HQ5  HQ5  H 0 1 N N N 14.188 15.305 40.650 3.326   -0.557 -0.393 HQ5  5SA 82  
5SA HQ61 1HQ6 H 0 0 N N N 16.407 14.413 40.309 5.039   0.411  -1.943 HQ61 5SA 83  
5SA HQ62 2HQ6 H 0 0 N N N 16.521 15.314 41.736 5.930   -1.128 -1.877 HQ62 5SA 84  
5SA H13  H13  H 0 1 N N N 11.621 18.912 38.738 3.533   -3.307 3.436  H13  5SA 85  
5SA H12  H12  H 0 1 N N N 12.945 16.542 36.949 4.989   -0.282 3.891  H12  5SA 86  
5SA HQ6  HQ6  H 0 1 N N N 18.206 15.902 40.227 4.473   -0.927 -3.676 HQ6  5SA 87  
5SA HW1  HW1  H 0 1 N N N 16.401 16.298 37.356 6.580   1.091  2.003  HW1  5SA 88  
5SA HW2  HW2  H 0 1 N N N 16.343 15.394 35.010 7.301   3.451  1.676  HW2  5SA 89  
5SA HW3  HW3  H 0 1 N N N 13.893 13.768 36.035 5.196   3.479  -0.536 HW3  5SA 90  
5SA HW4  HW4  H 0 1 N N N 16.729 12.974 35.005 8.239   3.653  -0.737 HW4  5SA 91  
5SA HW5  HW5  H 0 1 N N N 15.372 12.698 37.817 6.318   1.385  -1.432 HW5  5SA 92  
5SA HW61 1HW6 H 0 0 N N N 17.722 11.932 38.535 8.205   1.722  -3.056 HW61 5SA 93  
5SA HW62 2HW6 H 0 0 N N N 18.278 12.012 36.935 9.351   1.560  -1.703 HW62 5SA 94  
5SA H11  H11  H 0 1 N N N 14.313 16.331 34.561 5.445   2.963  2.929  H11  5SA 95  
5SA H10  H10  H 0 1 N N N 14.000 13.044 33.858 5.528   5.434  0.614  H10  5SA 96  
5SA H9   H9   H 0 1 N N N 15.915 10.874 35.556 7.019   4.742  -2.343 H9   5SA 97  
5SA HW6  HW6  H 0 1 N N N 17.513 9.866  37.460 8.998   -0.415 -2.812 HW6  5SA 98  
5SA HY1  HY1  H 0 1 N N N 9.616  17.719 46.111 -2.187  -3.665 -0.905 HY1  5SA 99  
5SA HY2  HY2  H 0 1 N N N 11.840 19.062 45.640 -0.542  -4.746 0.499  HY2  5SA 100 
5SA H7   H7   H 0 1 N N N 10.860 21.006 44.866 -1.545  -4.489 2.550  H7   5SA 101 
5SA HY3  HY3  H 0 1 N N N 10.830 18.998 42.684 -0.164  -1.953 1.673  HY3  5SA 102 
5SA H8   H8   H 0 1 N N N 12.869 20.064 42.301 -0.116  -3.596 3.271  H8   5SA 103 
5SA HY4  HY4  H 0 1 N N N 13.494 17.803 43.701 1.823   -3.874 0.390  HY4  5SA 104 
5SA HY6  HY6  H 0 1 N N N 11.364 15.837 45.708 -0.665  -2.245 -2.248 HY6  5SA 105 
5SA HY71 1HY7 H 0 0 N N N 13.182 14.859 43.009 2.233   -1.034 -1.581 HY71 5SA 106 
5SA HY72 2HY7 H 0 0 N N N 12.194 14.268 44.245 2.650   -2.713 -1.999 HY72 5SA 107 
5SA HY7  HY7  H 0 1 N N N 14.367 14.748 45.056 1.879   -1.601 -3.809 HY7  5SA 108 
# 
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 
5SA CR1 CR2  SING N N 1   
5SA CR1 OR1  SING N N 2   
5SA CR1 OR5  SING N N 3   
5SA CR1 HR1  SING N N 4   
5SA CR2 CR3  SING N N 5   
5SA CR2 OR2  SING N N 6   
5SA CR2 HR2  SING N N 7   
5SA CR3 CR4  SING N N 8   
5SA CR3 OR3  SING N N 9   
5SA CR3 HR3  SING N N 10  
5SA CR4 CR5  SING N N 11  
5SA CR4 OR4  SING N N 12  
5SA CR4 HR4  SING N N 13  
5SA CR5 CR6  SING N N 14  
5SA CR5 OR5  SING N N 15  
5SA CR5 HR5  SING N N 16  
5SA CR6 OR6  SING N N 17  
5SA CR6 HR61 SING N N 18  
5SA CR6 HR62 SING N N 19  
5SA OR1 H6   SING N N 20  
5SA OR2 H5   SING N N 21  
5SA OR3 H4   SING N N 22  
5SA OR4 CV1  SING N N 23  
5SA OR6 HR6  SING N N 24  
5SA CV1 CV2  SING N N 25  
5SA CV1 OV5  SING N N 26  
5SA CV1 HV1  SING N N 27  
5SA CV2 CV3  SING N N 28  
5SA CV2 OV2  SING N N 29  
5SA CV2 HV2  SING N N 30  
5SA CV3 CV4  SING N N 31  
5SA CV3 OV3  SING N N 32  
5SA CV3 HV3  SING N N 33  
5SA CV4 CV5  SING N N 34  
5SA CV4 NV4  SING N N 35  
5SA CV4 H1   SING N N 36  
5SA CV5 CV6  SING N N 37  
5SA CV5 OV5  SING N N 38  
5SA CV5 HV5  SING N N 39  
5SA CV6 HV61 SING N N 40  
5SA CV6 HV62 SING N N 41  
5SA CV6 HV63 SING N N 42  
5SA OV2 H3   SING N N 43  
5SA OV3 H2   SING N N 44  
5SA NV4 CY1  SING N N 45  
5SA NV4 HV4  SING N N 46  
5SA CQ1 CQ2  SING N N 47  
5SA CQ1 OQ5  SING N N 48  
5SA CQ1 OY4  SING N N 49  
5SA CQ1 HQ1  SING N N 50  
5SA CQ2 CQ3  SING N N 51  
5SA CQ2 OQ2  SING N N 52  
5SA CQ2 HQ2  SING N N 53  
5SA CQ3 CQ4  SING N N 54  
5SA CQ3 OQ3  SING N N 55  
5SA CQ3 HQ3  SING N N 56  
5SA CQ4 CQ5  SING N N 57  
5SA CQ4 OQ4  SING N N 58  
5SA CQ4 HQ4  SING N N 59  
5SA CQ5 CQ6  SING N N 60  
5SA CQ5 OQ5  SING N N 61  
5SA CQ5 HQ5  SING N N 62  
5SA CQ6 OQ6  SING N N 63  
5SA CQ6 HQ61 SING N N 64  
5SA CQ6 HQ62 SING N N 65  
5SA OQ2 H13  SING N N 66  
5SA OQ3 H12  SING N N 67  
5SA OQ4 CW1  SING N N 68  
5SA OQ6 HQ6  SING N N 69  
5SA CW1 CW2  SING N N 70  
5SA CW1 OW5  SING N N 71  
5SA CW1 HW1  SING N N 72  
5SA CW2 CW3  SING N N 73  
5SA CW2 OW2  SING N N 74  
5SA CW2 HW2  SING N N 75  
5SA CW3 CW4  SING N N 76  
5SA CW3 OW3  SING N N 77  
5SA CW3 HW3  SING N N 78  
5SA CW4 CW5  SING N N 79  
5SA CW4 OW4  SING N N 80  
5SA CW4 HW4  SING N N 81  
5SA CW5 CW6  SING N N 82  
5SA CW5 OW5  SING N N 83  
5SA CW5 HW5  SING N N 84  
5SA CW6 OW6  SING N N 85  
5SA CW6 HW61 SING N N 86  
5SA CW6 HW62 SING N N 87  
5SA OW2 H11  SING N N 88  
5SA OW3 H10  SING N N 89  
5SA OW4 H9   SING N N 90  
5SA OW6 HW6  SING N N 91  
5SA CY1 CY2  SING N N 92  
5SA CY1 CY6  SING N N 93  
5SA CY1 HY1  SING N N 94  
5SA CY2 OY2  SING N N 95  
5SA CY2 CY3  SING N N 96  
5SA CY2 HY2  SING N N 97  
5SA OY2 H7   SING N N 98  
5SA CY3 OY3  SING N N 99  
5SA CY3 CY4  SING N N 100 
5SA CY3 HY3  SING N N 101 
5SA OY3 H8   SING N N 102 
5SA CY4 OY4  SING N N 103 
5SA CY4 CY5  SING N N 104 
5SA CY4 HY4  SING N N 105 
5SA CY5 CY6  DOUB N N 106 
5SA CY5 CY7  SING N N 107 
5SA CY6 HY6  SING N N 108 
5SA CY7 OY7  SING N N 109 
5SA CY7 HY71 SING N N 110 
5SA CY7 HY72 SING N N 111 
5SA OY7 HY7  SING N N 112 
# 
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 
5SA SMILES           ACDLabs              10.04 O(C3C(=CC(NC2C(OC(OC1C(O)C(O)C(O)OC1CO)C(O)C2O)C)C(O)C3O)CO)C5OC(C(OC4OC(CO)C(O)C(O)C4O)C(O)C5O)CO 
5SA InChI            InChI                1.02b 
;InChI=1/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3/t7-,9+,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1
;
5SA InChIKey         InChI                1.02b JUCZMZWYUIRMPL-NPPSNIQKBQ 
5SA 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]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O 
5SA 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]4O[CH](CO)[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[CH](O)[CH]3O 
5SA 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[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)CO 
5SA 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)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)CO 
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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 
5SA "SYSTEMATIC NAME" ACDLabs              10.04 4-O-(4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl)-alpha-D-glucopyranose 
5SA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2S,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[[(1S,4R,5R,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]-3,4-dihydroxy-6-methyl-oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
;
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