data_JS6
# 
_chem_comp.id                                    JS6 
_chem_comp.name                                  
"(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C33 H58 N6 O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-06-01 
_chem_comp.pdbx_modified_date                    2011-09-16 
_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                        762.845 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JS6 
_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        3S4P 
_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 
JS6 C11  C11  C 0 1 N N S 3.391  8.739  42.520 3.833   0.502  -0.409 C11  JS6 1   
JS6 O11  O11  O 0 1 N N N 2.552  7.694  42.855 3.797   1.559  0.552  O11  JS6 2   
JS6 C12  C12  C 0 1 N N R -0.666 5.219  41.131 1.389   5.035  0.722  C12  JS6 3   
JS6 N12  N12  N 0 1 N N N -1.887 4.857  40.355 0.639   6.219  0.281  N12  JS6 4   
JS6 C13  C13  C 0 1 N N S 3.900  5.897  39.850 0.011   0.760  0.622  C13  JS6 5   
JS6 C14  C14  C 0 1 N N R 4.543  8.131  35.790 -1.444  -3.542 -0.294 C14  JS6 6   
JS6 C15  C15  C 0 1 N N N 4.613  3.138  37.325 -2.246  0.497  -1.664 C15  JS6 7   
JS6 C16  C16  C 0 1 Y N N 9.110  -0.076 39.862 -7.688  2.868  0.113  C16  JS6 8   
JS6 C21  C21  C 0 1 N N R 4.760  8.563  43.289 4.488   -0.733 0.215  C21  JS6 9   
JS6 N21  N21  N 0 1 N N N 5.298  7.266  42.909 3.744   -1.127 1.419  N21  JS6 10  
JS6 C22  C22  C 0 1 N N N -1.049 6.352  42.207 2.861   5.191  0.335  C22  JS6 11  
JS6 C23  C23  C 0 1 N N R 3.930  5.571  38.358 -0.581  -0.406 -0.194 C23  JS6 12  
JS6 O23  O23  O 0 1 N N N 4.685  4.270  38.290 -1.972  -0.189 -0.441 O23  JS6 13  
JS6 C24  C24  C 0 1 N N R 4.898  7.862  34.194 -2.810  -4.219 -0.431 C24  JS6 14  
JS6 N24  N24  N 0 1 N N N 6.378  7.608  34.078 -3.236  -4.735 0.877  N24  JS6 15  
JS6 C25  C25  C 0 1 N N N 5.074  1.886  38.066 -3.757  0.674  -1.823 C25  JS6 16  
JS6 N25  N25  N 0 1 N N N 6.483  2.113  38.551 -4.261  1.556  -0.762 N25  JS6 17  
JS6 C26  C26  C 0 1 Y N N 9.173  -0.979 40.991 -8.556  2.008  0.759  C26  JS6 18  
JS6 C31  C31  C 0 1 N N R 4.495  8.690  44.925 5.934   -0.399 0.593  C31  JS6 19  
JS6 O31  O31  O 0 1 N N N 5.867  8.468  45.286 6.575   -1.567 1.109  O31  JS6 20  
JS6 C32  C32  C 0 1 N N S 0.277  6.785  43.082 3.642   3.958  0.795  C32  JS6 21  
JS6 N32  N32  N 0 1 N N N -0.054 7.769  44.036 5.056   4.108  0.424  N32  JS6 22  
JS6 C33  C33  C 0 1 N N R 4.541  6.904  37.884 -0.378  -1.645 0.711  C33  JS6 23  
JS6 O33  O33  O 0 1 N N N 4.967  6.985  36.540 -1.526  -2.496 0.676  O33  JS6 24  
JS6 C34  C34  C 0 1 N N R 4.464  9.146  33.368 -2.700  -5.377 -1.428 C34  JS6 25  
JS6 O34  O34  O 0 1 N N N 2.997  9.277  33.535 -2.349  -4.867 -2.716 O34  JS6 26  
JS6 C35  C35  C 0 1 N N N 6.946  1.243  39.759 -5.712  1.748  -0.883 C35  JS6 27  
JS6 C36  C36  C 0 1 Y N N 9.780  -2.278 40.839 -9.922  2.189  0.645  C36  JS6 28  
JS6 C41  C41  C 0 1 N N S 3.905  10.147 45.211 6.677   0.084  -0.656 C41  JS6 29  
JS6 O41  O41  O 0 1 N N N 3.842  10.313 46.273 8.008   0.467  -0.302 O41  JS6 30  
JS6 C42  C42  C 0 1 N N R 1.434  7.332  42.088 3.068   2.710  0.122  C42  JS6 31  
JS6 C43  C43  C 0 1 N N R 5.665  7.188  38.959 -0.211  -1.000 2.111  C43  JS6 32  
JS6 O43  O43  O 0 1 N N N 5.168  6.527  40.149 0.537   0.205  1.839  O43  JS6 33  
JS6 C44  C44  C 0 1 N N S 5.258  10.482 33.942 -1.616  -6.347 -0.948 C44  JS6 34  
JS6 O44  O44  O 0 1 N N N 6.726  10.314 33.761 -1.998  -6.906 0.311  O44  JS6 35  
JS6 C45  C45  C 0 1 N N N 8.461  1.315  40.020 -6.199  2.671  0.237  C45  JS6 36  
JS6 C46  C46  C 0 1 Y N N 10.326 -2.680 39.563 -10.420 3.231  -0.114 C46  JS6 37  
JS6 C51  C51  C 0 1 N N R 2.557  10.330 44.318 5.938   1.288  -1.247 C51  JS6 38  
JS6 O51  O51  O 0 1 N N N 2.876  10.084 42.930 4.591   0.917  -1.547 O51  JS6 39  
JS6 C52  C52  C 0 1 N N R 1.752  6.168  41.063 1.595   2.555  0.509  C52  JS6 40  
JS6 O52  O52  O 0 1 N N N 2.775  6.699  40.225 1.059   1.389  -0.119 O52  JS6 41  
JS6 C53  C53  C 0 1 N N N 5.890  8.639  39.412 0.578   -1.925 3.039  C53  JS6 42  
JS6 O53  O53  O 0 1 N N N 4.788  9.477  39.518 0.620   -1.361 4.352  O53  JS6 43  
JS6 C54  C54  C 0 1 N N S 4.885  10.676 35.526 -0.296  -5.588 -0.791 C54  JS6 44  
JS6 O54  O54  O 0 1 N N N 5.275  9.405  36.265 -0.476  -4.506 0.125  O54  JS6 45  
JS6 C56  C56  C 0 1 Y N N 10.266 -1.783 38.435 -9.552  4.093  -0.760 C56  JS6 46  
JS6 C61  C61  C 0 1 N N N 2.036  11.701 44.551 6.641   1.739  -2.529 C61  JS6 47  
JS6 O61  O61  O 0 1 N N N 0.851  11.835 43.930 6.015   2.925  -3.023 O61  JS6 48  
JS6 C62  C62  C 0 1 N N S 0.446  5.780  40.221 0.814   3.787  0.050  C62  JS6 49  
JS6 O62  O62  O 0 1 N N N 0.719  4.757  39.355 -0.561  3.641  0.411  O62  JS6 50  
JS6 C64  C64  C 0 1 N N N 5.656  11.915 36.051 0.778   -6.537 -0.254 C64  JS6 51  
JS6 N64  N64  N 0 1 N N N 7.012  11.550 36.313 2.057   -5.822 -0.154 N64  JS6 52  
JS6 C66  C66  C 0 1 Y N N 9.659  -0.482 38.583 -8.186  3.907  -0.652 C66  JS6 53  
JS6 H11  H11  H 0 1 N N N 3.484  8.706  41.424 2.817   0.257  -0.719 H11  JS6 54  
JS6 H12  H12  H 0 1 N N N -0.294 4.306  41.619 1.306   4.936  1.804  H12  JS6 55  
JS6 HN12 HN12 H 0 0 N N N -1.659 4.153  39.683 1.000   7.057  0.711  HN12 JS6 56  
JS6 HN1A HN1A H 0 0 N N N -2.587 4.508  40.978 0.646   6.297  -0.725 HN1A JS6 57  
JS6 H13  H13  H 0 1 N N N 3.771  4.981  40.445 -0.770  1.485  0.852  H13  JS6 58  
JS6 H14  H14  H 0 1 N N N 3.463  8.281  35.935 -1.147  -3.123 -1.256 H14  JS6 59  
JS6 H15  H15  H 0 1 N N N 3.582  3.009  36.965 -1.765  1.475  -1.648 H15  JS6 60  
JS6 H15A H15A H 0 0 N N N 5.266  3.332  36.461 -1.858  -0.084 -2.501 H15A JS6 61  
JS6 H21  H21  H 0 1 N N N 5.488  9.344  43.027 4.478   -1.553 -0.503 H21  JS6 62  
JS6 HN21 HN21 H 0 0 N N N 6.169  7.116  43.377 2.785   -1.347 1.197  HN21 JS6 63  
JS6 HN2A HN2A H 0 0 N N N 4.652  6.548  43.169 4.194   -1.901 1.885  HN2A JS6 64  
JS6 H22  H22  H 0 1 N N N -1.437 7.235  41.679 2.944   5.291  -0.747 H22  JS6 65  
JS6 H22A H22A H 0 0 N N N -1.818 5.958  42.888 3.270   6.080  0.814  H22A JS6 66  
JS6 H23  H23  H 0 1 N N N 3.051  5.356  37.733 -0.043  -0.525 -1.135 H23  JS6 67  
JS6 H24  H24  H 0 1 N N N 4.360  6.989  33.796 -3.541  -3.495 -0.792 H24  JS6 68  
JS6 HN24 HN24 H 0 0 N N N 6.614  7.443  33.120 -3.311  -3.990 1.553  HN24 JS6 69  
JS6 HN2B HN2B H 0 0 N N N 6.880  8.406  34.412 -4.104  -5.242 0.800  HN2B JS6 70  
JS6 H25  H25  H 0 1 N N N 4.411  1.693  38.922 -3.971  1.116  -2.796 H25  JS6 71  
JS6 H25A H25A H 0 0 N N N 5.047  1.020  37.388 -4.246  -0.298 -1.750 H25A JS6 72  
JS6 HN25 HN25 H 0 0 N N N 7.096  1.910  37.787 -4.018  1.199  0.150  HN25 JS6 73  
JS6 H26  H26  H 0 1 N N N 8.766  -0.680 41.946 -8.167  1.194  1.352  H26  JS6 74  
JS6 H31  H31  H 0 1 N N N 3.783  8.040  45.454 5.942   0.385  1.349  H31  JS6 75  
JS6 HO31 HO31 H 0 0 N N N 5.955  8.499  46.231 7.496   -1.428 1.368  HO31 JS6 76  
JS6 H32  H32  H 0 1 N N N 0.650  5.900  43.618 3.560   3.859  1.877  H32  JS6 77  
JS6 HN32 HN32 H 0 0 N N N 0.763  8.018  44.556 5.432   4.977  0.774  HN32 JS6 78  
JS6 HN3A HN3A H 0 0 N N N -0.412 8.578  43.570 5.600   3.322  0.747  HN3A JS6 79  
JS6 H33  H33  H 0 1 N N N 3.771  7.689  37.839 0.519   -2.193 0.425  H33  JS6 80  
JS6 H34  H34  H 0 1 N N N 4.722  9.053  32.303 -3.656  -5.897 -1.489 H34  JS6 81  
JS6 HO34 HO34 H 0 0 N N N 2.690  10.037 33.055 -2.262  -5.547 -3.398 HO34 JS6 82  
JS6 H35  H35  H 0 1 N N N 6.425  1.601  40.659 -5.940  2.199  -1.849 H35  JS6 83  
JS6 H35A H35A H 0 0 N N N 6.684  0.196  39.548 -6.215  0.784  -0.804 H35A JS6 84  
JS6 H36  H36  H 0 1 N N N 9.827  -2.952 41.681 -10.599 1.517  1.150  H36  JS6 85  
JS6 H41  H41  H 0 1 N N N 4.562  10.966 44.883 6.714   -0.719 -1.392 H41  JS6 86  
JS6 HO41 HO41 H 0 0 N N N 3.491  11.180 46.438 8.537   0.785  -1.046 HO41 JS6 87  
JS6 H42  H42  H 0 1 N N N 1.123  8.225  41.526 3.150   2.810  -0.960 H42  JS6 88  
JS6 H43  H43  H 0 1 N N N 6.613  6.866  38.503 -1.182  -0.760 2.542  H43  JS6 89  
JS6 H44  H44  H 0 1 N N N 4.946  11.377 33.385 -1.493  -7.146 -1.679 H44  JS6 90  
JS6 HO44 HO44 H 0 0 N N N 7.176  11.082 34.092 -2.830  -7.398 0.286  HO44 JS6 91  
JS6 H45  H45  H 0 1 N N N 8.632  1.676  41.045 -5.697  3.635  0.158  H45  JS6 92  
JS6 H45A H45A H 0 0 N N N 8.917  2.008  39.298 -5.972  2.220  1.203  H45A JS6 93  
JS6 H46  H46  H 0 1 N N N 10.780 -3.654 39.454 -11.486 3.373  -0.204 H46  JS6 94  
JS6 H51  H51  H 0 1 N N N 1.774  9.612  44.604 5.939   2.104  -0.525 H51  JS6 95  
JS6 H52  H52  H 0 1 N N N 2.071  5.241  41.562 1.513   2.455  1.592  H52  JS6 96  
JS6 H53  H53  H 0 1 N N N 6.344  8.589  40.413 0.093   -2.900 3.078  H53  JS6 97  
JS6 H53A H53A H 0 0 N N N 6.563  9.098  38.673 1.594   -2.039 2.661  H53A JS6 98  
JS6 HO53 HO53 H 0 0 N N N 5.070  10.337 39.805 1.105   -1.895 4.995  HO53 JS6 99  
JS6 H54  H54  H 0 1 N N N 3.809  10.846 35.682 0.016   -5.196 -1.759 H54  JS6 100 
JS6 H56  H56  H 0 1 N N N 10.674 -2.084 37.482 -9.941  4.906  -1.353 H56  JS6 101 
JS6 H61  H61  H 0 1 N N N 1.907  11.867 45.631 7.690   1.944  -2.315 H61  JS6 102 
JS6 H61A H61A H 0 0 N N N 2.747  12.438 44.150 6.570   0.952  -3.279 H61A JS6 103 
JS6 HO61 HO61 H 0 0 N N N 0.514  12.711 44.076 6.410   3.269  -3.836 HO61 JS6 104 
JS6 H62  H62  H 0 1 N N N 0.134  6.702  39.709 0.897   3.887  -1.033 H62  JS6 105 
JS6 HO62 HO62 H 0 0 N N N 1.403  5.025  38.753 -1.117  4.388  0.150  HO62 JS6 106 
JS6 H64  H64  H 0 1 N N N 5.629  12.713 35.294 0.484   -6.897 0.732  H64  JS6 107 
JS6 H64A H64A H 0 0 N N N 5.186  12.275 36.978 0.887   -7.383 -0.933 H64A JS6 108 
JS6 HN64 HN64 H 0 0 N N N 7.513  12.347 36.652 1.989   -5.048 0.490  HN64 JS6 109 
JS6 HN6A HN6A H 0 0 N N N 7.035  10.825 37.001 2.802   -6.449 0.112  HN6A JS6 110 
JS6 H66  H66  H 0 1 N N N 9.614  0.191  37.739 -7.508  4.579  -1.157 H66  JS6 111 
# 
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 
JS6 C11 O11  SING N N 1   
JS6 C11 C21  SING N N 2   
JS6 C11 O51  SING N N 3   
JS6 O11 C42  SING N N 4   
JS6 C12 N12  SING N N 5   
JS6 C12 C22  SING N N 6   
JS6 C12 C62  SING N N 7   
JS6 C13 C23  SING N N 8   
JS6 C13 O43  SING N N 9   
JS6 C13 O52  SING N N 10  
JS6 C14 C24  SING N N 11  
JS6 C14 O33  SING N N 12  
JS6 C14 O54  SING N N 13  
JS6 C15 O23  SING N N 14  
JS6 C15 C25  SING N N 15  
JS6 C16 C26  DOUB Y N 16  
JS6 C16 C45  SING N N 17  
JS6 C16 C66  SING Y N 18  
JS6 C21 N21  SING N N 19  
JS6 C21 C31  SING N N 20  
JS6 C22 C32  SING N N 21  
JS6 C23 O23  SING N N 22  
JS6 C23 C33  SING N N 23  
JS6 C24 N24  SING N N 24  
JS6 C24 C34  SING N N 25  
JS6 C25 N25  SING N N 26  
JS6 N25 C35  SING N N 27  
JS6 C26 C36  SING Y N 28  
JS6 C31 O31  SING N N 29  
JS6 C31 C41  SING N N 30  
JS6 C32 N32  SING N N 31  
JS6 C32 C42  SING N N 32  
JS6 C33 O33  SING N N 33  
JS6 C33 C43  SING N N 34  
JS6 C34 O34  SING N N 35  
JS6 C34 C44  SING N N 36  
JS6 C35 C45  SING N N 37  
JS6 C36 C46  DOUB Y N 38  
JS6 C41 O41  SING N N 39  
JS6 C41 C51  SING N N 40  
JS6 C42 C52  SING N N 41  
JS6 C43 O43  SING N N 42  
JS6 C43 C53  SING N N 43  
JS6 C44 O44  SING N N 44  
JS6 C44 C54  SING N N 45  
JS6 C46 C56  SING Y N 46  
JS6 C51 O51  SING N N 47  
JS6 C51 C61  SING N N 48  
JS6 C52 O52  SING N N 49  
JS6 C52 C62  SING N N 50  
JS6 C53 O53  SING N N 51  
JS6 C54 O54  SING N N 52  
JS6 C54 C64  SING N N 53  
JS6 C56 C66  DOUB Y N 54  
JS6 C61 O61  SING N N 55  
JS6 C62 O62  SING N N 56  
JS6 C64 N64  SING N N 57  
JS6 C11 H11  SING N N 58  
JS6 C12 H12  SING N N 59  
JS6 N12 HN12 SING N N 60  
JS6 N12 HN1A SING N N 61  
JS6 C13 H13  SING N N 62  
JS6 C14 H14  SING N N 63  
JS6 C15 H15  SING N N 64  
JS6 C15 H15A SING N N 65  
JS6 C21 H21  SING N N 66  
JS6 N21 HN21 SING N N 67  
JS6 N21 HN2A SING N N 68  
JS6 C22 H22  SING N N 69  
JS6 C22 H22A SING N N 70  
JS6 C23 H23  SING N N 71  
JS6 C24 H24  SING N N 72  
JS6 N24 HN24 SING N N 73  
JS6 N24 HN2B SING N N 74  
JS6 C25 H25  SING N N 75  
JS6 C25 H25A SING N N 76  
JS6 N25 HN25 SING N N 77  
JS6 C26 H26  SING N N 78  
JS6 C31 H31  SING N N 79  
JS6 O31 HO31 SING N N 80  
JS6 C32 H32  SING N N 81  
JS6 N32 HN32 SING N N 82  
JS6 N32 HN3A SING N N 83  
JS6 C33 H33  SING N N 84  
JS6 C34 H34  SING N N 85  
JS6 O34 HO34 SING N N 86  
JS6 C35 H35  SING N N 87  
JS6 C35 H35A SING N N 88  
JS6 C36 H36  SING N N 89  
JS6 C41 H41  SING N N 90  
JS6 O41 HO41 SING N N 91  
JS6 C42 H42  SING N N 92  
JS6 C43 H43  SING N N 93  
JS6 C44 H44  SING N N 94  
JS6 O44 HO44 SING N N 95  
JS6 C45 H45  SING N N 96  
JS6 C45 H45A SING N N 97  
JS6 C46 H46  SING N N 98  
JS6 C51 H51  SING N N 99  
JS6 C52 H52  SING N N 100 
JS6 C53 H53  SING N N 101 
JS6 C53 H53A SING N N 102 
JS6 O53 HO53 SING N N 103 
JS6 C54 H54  SING N N 104 
JS6 C56 H56  SING N N 105 
JS6 C61 H61  SING N N 106 
JS6 C61 H61A SING N N 107 
JS6 O61 HO61 SING N N 108 
JS6 C62 H62  SING N N 109 
JS6 O62 HO62 SING N N 110 
JS6 C64 H64  SING N N 111 
JS6 C64 H64A SING N N 112 
JS6 N64 HN64 SING N N 113 
JS6 N64 HN6A SING N N 114 
JS6 C66 H66  SING N N 115 
# 
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 
JS6 SMILES           ACDLabs              12.01 "O(C2C(OC1OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O)C5OC(C(OC3OC(CN)C(O)C(O)C3N)C5OCCNCCc4ccccc4)CO" 
JS6 SMILES_CANONICAL CACTVS               3.370 "NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H]2OCCNCCc5ccccc5)[C@H](N)[C@@H](O)[C@@H]1O" 
JS6 SMILES           CACTVS               3.370 "NC[CH]1O[CH](O[CH]2[CH](CO)O[CH](O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4N)[CH]2OCCNCCc5ccccc5)[CH](N)[CH](O)[CH]1O" 
JS6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CCNCCO[C@@H]2[C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N)N)N)O)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O)N" 
JS6 SMILES           "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)CCNCCOC2C(C(OC2OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)N)N)N)O)CO)OC5C(C(C(C(O5)CN)O)O)N" 
JS6 InChI            InChI                1.03  
;InChI=1S/C33H58N6O14/c34-11-17-23(43)25(45)20(37)31(48-17)52-28-19(13-41)50-33(30(28)47-9-8-39-7-6-14-4-2-1-3-5-14)53-29-22(42)15(35)10-16(36)27(29)51-32-21(38)26(46)24(44)18(12-40)49-32/h1-5,15-33,39-46H,6-13,34-38H2/t15-,16+,17+,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1
;
JS6 InChIKey         InChI                1.03  RYWOYAQAVIFICV-KWRLVFCDSA-N 
# 
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 
JS6 "SYSTEMATIC NAME" ACDLabs              12.01 
"(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" 
JS6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 
;(2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3R,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S,6R)-3-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-[2-(phenethylamino)ethoxy]oxolan-3-yl]oxy-oxane-3,4-diol
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JS6 "Create component"     2011-06-01 PDBJ 
JS6 "Modify aromatic_flag" 2011-06-04 RCSB 
JS6 "Modify descriptor"    2011-06-04 RCSB 
# 
