data_JS5
# 
_chem_comp.id                                    JS5 
_chem_comp.name                                  
;(2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5S)-5-((1R,2R,3S,5R,6S)-3,5-DIAMINO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(HYDROXYMETHYL)-4-(2-((R)-PIPERIDIN-3-YLMETHYLAMINO)ETHOXY)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C31 H61 N7 O14" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;2"-O-[N-(3-(AMINOMETHYL)-PYRIDINE)-2-AMINOETHYL]PAROMOMYCIN; O-2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL-(1,4)-O-[O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDOPYRANOSYL-(1,3)-BETA-D-2-O-(3-ETHYLAMINOMETHYL)-PYRIDYL-(1,5)]-2-DEOXY-D-STREPTAMINE
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-09 
_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                        755.855 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JS5 
_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        2BE0 
_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 
JS5 C11  C11  C 0 1 N N S 44.764 7.444  -7.399  3.601  -1.023 -0.982 C11  JS5 1   
JS5 O11  O11  O 0 1 N N N 45.766 6.519  -7.750  3.650  -1.100 0.444  O11  JS5 2   
JS5 C21  C21  C 0 1 N N R 43.456 7.228  -8.264  3.468  -2.433 -1.563 C21  JS5 3   
JS5 N21  N21  N 0 1 N N N 43.012 5.837  -8.152  2.221  -3.045 -1.085 N21  JS5 4   
JS5 C31  C31  C 0 1 N N R 43.740 7.645  -9.781  4.661  -3.278 -1.107 C31  JS5 5   
JS5 O31  O31  O 0 1 N N N 42.559 7.437  -10.540 4.631  -4.548 -1.760 O31  JS5 6   
JS5 C41  C41  C 0 1 N N S 44.192 9.134  -9.809  5.953  -2.540 -1.478 C41  JS5 7   
JS5 O41  O41  O 0 1 N N N 44.475 9.579  -11.195 7.076  -3.236 -0.932 O41  JS5 8   
JS5 C51  C51  C 0 1 N N R 45.495 9.329  -8.942  5.900  -1.123 -0.903 C51  JS5 9   
JS5 O51  O51  O 0 1 N N N 45.156 8.874  -7.603  4.797  -0.414 -1.465 O51  JS5 10  
JS5 C61  C61  C 0 1 N N N 45.860 10.754 -8.989  7.200  -0.390 -1.240 C61  JS5 11  
JS5 O61  O61  O 0 1 N N N 46.971 10.954 -8.269  7.208  0.886  -0.597 O61  JS5 12  
JS5 C12  C12  C 0 1 N N R 49.191 4.575  -5.785  2.501  2.054  3.022  C12  JS5 13  
JS5 N12  N12  N 0 1 N N N 50.368 4.393  -4.890  2.291  3.417  3.528  N12  JS5 14  
JS5 C22  C22  C 0 1 N N N 49.445 5.834  -6.733  3.994  1.826  2.775  C22  JS5 15  
JS5 C32  C32  C 0 1 N N S 48.168 6.077  -7.723  4.213  0.406  2.248  C32  JS5 16  
JS5 N32  N32  N 0 1 N N N 48.385 7.206  -8.583  5.646  0.187  2.012  N32  JS5 17  
JS5 C42  C42  C 0 1 N N R 46.858 6.309  -6.863  3.446  0.226  0.937  C42  JS5 18  
JS5 C52  C52  C 0 1 N N R 46.661 5.053  -5.945  1.953  0.454  1.183  C52  JS5 19  
JS5 O52  O52  O 0 1 N N N 45.466 5.362  -5.238  1.237  0.285  -0.042 O52  JS5 20  
JS5 C62  C62  C 0 1 N N S 47.904 4.865  -4.977  1.734  1.873  1.710  C62  JS5 21  
JS5 O62  O62  O 0 1 N N N 47.719 3.743  -4.178  0.340  2.086  1.941  O62  JS5 22  
JS5 C13  C13  C 0 1 N N S 44.515 4.341  -4.954  -0.065 -0.193 0.303  C13  JS5 23  
JS5 O13  O13  O 0 1 N N N 43.228 4.635  -5.535  0.013  -1.518 0.872  O13  JS5 24  
JS5 C23  C23  C 0 1 N N R 44.293 4.186  -3.441  -0.932 -0.395 -0.970 C23  JS5 25  
JS5 O23  O23  O 0 1 N N N 43.880 2.756  -3.293  -1.583 0.822  -1.342 O23  JS5 26  
JS5 C33  C33  C 0 1 N N R 43.256 5.307  -3.239  -1.959 -1.451 -0.493 C33  JS5 27  
JS5 O33  O33  O 0 1 N N N 42.502 5.279  -2.036  -3.181 -0.820 -0.105 O33  JS5 28  
JS5 C43  C43  C 0 1 N N R 42.393 5.231  -4.521  -1.285 -2.116 0.722  C43  JS5 29  
JS5 C53  C53  C 0 1 N N N 41.987 6.612  -5.033  -1.144 -3.620 0.481  C53  JS5 30  
JS5 O53  O53  O 0 1 N N N 42.481 7.702  -4.292  -0.650 -4.248 1.665  O53  JS5 31  
JS5 C63  C63  C 0 1 N N N 42.541 2.217  -2.957  -0.715 1.491  -2.258 C63  JS5 32  
JS5 C73  C73  C 0 1 N N N 42.653 0.689  -2.963  -1.357 2.809  -2.698 C73  JS5 33  
JS5 N73  N73  N 0 1 N N N 42.229 0.163  -4.301  -1.470 3.708  -1.542 N73  JS5 34  
JS5 C83  C83  C 0 1 N N N 41.518 -1.217 -4.285  -2.090 4.947  -2.030 C83  JS5 35  
JS5 C15  C15  C 0 1 N N R 40.568 -1.451 -5.559  -2.239 5.934  -0.871 C15  JS5 36  
JS5 C25  C25  C 0 1 N N N 39.751 -0.365 -6.015  -0.854 6.348  -0.371 C25  JS5 37  
JS5 N25  N25  N 0 1 N N N 38.902 -0.547 -7.138  -0.990 7.272  0.760  N25  JS5 38  
JS5 C35  C35  C 0 1 N N N 38.816 -1.775 -7.854  -1.611 8.499  0.251  C35  JS5 39  
JS5 C45  C45  C 0 1 N N N 39.599 -2.884 -7.449  -3.038 8.203  -0.214 C45  JS5 40  
JS5 C55  C55  C 0 1 N N N 40.502 -2.745 -6.283  -2.995 7.177  -1.351 C55  JS5 41  
JS5 C14  C14  C 0 1 N N R 42.609 6.358  -1.090  -4.231 -1.748 -0.385 C14  JS5 42  
JS5 C24  C24  C 0 1 N N R 42.631 5.698  0.395   -5.574 -1.014 -0.367 C24  JS5 43  
JS5 N24  N24  N 0 1 N N N 41.369 4.914  0.591   -5.804 -0.443 0.967  N24  JS5 44  
JS5 C34  C34  C 0 1 N N R 42.733 6.857  1.432   -6.692 -2.009 -0.700 C34  JS5 45  
JS5 O34  O34  O 0 1 N N N 44.007 7.542  1.158   -6.548 -2.457 -2.049 O34  JS5 46  
JS5 C44  C44  C 0 1 N N S 41.472 7.870  1.260   -6.586 -3.202 0.257  C44  JS5 47  
JS5 O44  O44  O 0 1 N N N 40.195 7.192  1.532   -6.871 -2.772 1.590  O44  JS5 48  
JS5 C54  C54  C 0 1 N N S 41.461 8.457  -0.226  -5.167 -3.771 0.190  C54  JS5 49  
JS5 O54  O54  O 0 1 N N N 41.409 7.298  -1.200  -4.230 -2.778 0.602  O54  JS5 50  
JS5 C64  C64  C 0 1 N N N 40.235 9.404  -0.334  -5.062 -4.984 1.116  C64  JS5 51  
JS5 N64  N64  N 0 1 N N N 40.152 9.978  -1.654  -3.712 -5.557 1.020  N64  JS5 52  
JS5 H11  H11  H 0 1 N N N 44.592 7.255  -6.313  2.742  -0.424 -1.283 H11  JS5 53  
JS5 H21  H21  H 0 1 N N N 42.633 7.876  -7.881  3.454  -2.378 -2.652 H21  JS5 54  
JS5 H211 1H21 H 0 0 N N N 42.169 5.697  -8.709  1.467  -2.457 -1.408 H211 JS5 55  
JS5 H212 2H21 H 0 0 N N N 42.881 5.553  -7.181  2.128  -3.927 -1.567 H212 JS5 56  
JS5 H31  H31  H 0 1 N N N 44.551 7.025  -10.228 4.618  -3.420 -0.028 H31  JS5 57  
JS5 H3   H3   H 0 1 N N N 42.727 7.684  -11.441 5.405  -5.039 -1.453 H3   JS5 58  
JS5 H41  H41  H 0 1 N N N 43.359 9.744  -9.388  6.046  -2.490 -2.563 H41  JS5 59  
JS5 H2   H2   H 0 1 N N N 44.750 10.487 -11.212 7.864  -2.734 -1.183 H2   JS5 60  
JS5 H51  H51  H 0 1 N N N 46.375 8.752  -9.310  5.784  -1.175 0.179  H51  JS5 61  
JS5 H611 1H61 H 0 0 N N N 45.962 11.128 -10.034 8.049  -0.978 -0.891 H611 JS5 62  
JS5 H612 2H61 H 0 0 N N N 45.022 11.414 -8.664  7.271  -0.253 -2.319 H612 JS5 63  
JS5 H61  H61  H 0 1 N N N 47.206 11.873 -8.299  8.042  1.314  -0.835 H61  JS5 64  
JS5 H12  H12  H 0 1 N N N 49.061 3.633  -6.368  2.140  1.334  3.756  H12  JS5 65  
JS5 H121 1H12 H 0 0 N N N 50.205 3.588  -4.284  2.812  3.490  4.389  H121 JS5 66  
JS5 H122 2H12 H 0 0 N N N 50.588 5.237  -4.362  2.731  4.042  2.869  H122 JS5 67  
JS5 H221 1H22 H 0 0 N N N 49.694 6.749  -6.147  4.355  2.546  2.041  H221 JS5 68  
JS5 H222 2H22 H 0 0 N N N 50.397 5.736  -7.303  4.540  1.955  3.710  H222 JS5 69  
JS5 H32  H32  H 0 1 N N N 48.045 5.169  -8.359  3.852  -0.314 2.983  H32  JS5 70  
JS5 H321 1H32 H 0 0 N N N 47.587 7.357  -9.201  6.122  0.435  2.866  H321 JS5 71  
JS5 H322 2H32 H 0 0 N N N 49.254 7.115  -9.108  5.771  -0.806 1.887  H322 JS5 72  
JS5 H42  H42  H 0 1 N N N 46.932 7.209  -6.209  3.807  0.946  0.202  H42  JS5 73  
JS5 H52  H52  H 0 1 N N N 46.587 4.090  -6.503  1.592  -0.266 1.917  H52  JS5 74  
JS5 H62  H62  H 0 1 N N N 47.994 5.802  -4.380  2.096  2.593  0.976  H62  JS5 75  
JS5 H1   H1   H 0 1 N N N 46.928 3.921  -3.681  0.246  2.990  2.271  H1   JS5 76  
JS5 H13  H13  H 0 1 N N N 44.936 3.405  -5.390  -0.553 0.494  0.996  H13  JS5 77  
JS5 H23  H23  H 0 1 N N N 45.101 4.314  -2.683  -0.330 -0.779 -1.793 H23  JS5 78  
JS5 H33  H33  H 0 1 N N N 43.767 6.287  -3.100  -2.142 -2.185 -1.277 H33  JS5 79  
JS5 H43  H43  H 0 1 N N N 41.464 4.655  -4.297  -1.880 -1.939 1.619  H43  JS5 80  
JS5 H531 1H53 H 0 0 N N N 42.270 6.719  -6.105  -2.117 -4.040 0.225  H531 JS5 81  
JS5 H532 2H53 H 0 0 N N N 40.876 6.677  -5.114  -0.447 -3.792 -0.340 H532 JS5 82  
JS5 H53  H53  H 0 1 N N N 42.228 8.560  -4.610  -0.576 -5.193 1.470  H53  JS5 83  
JS5 H631 1H63 H 0 0 N N N 42.135 2.621  -2.000  0.238  1.696  -1.772 H631 JS5 84  
JS5 H632 2H63 H 0 0 N N N 41.735 2.598  -3.627  -0.550 0.859  -3.130 H632 JS5 85  
JS5 H731 1H73 H 0 0 N N N 43.672 0.339  -2.676  -0.738 3.277  -3.463 H731 JS5 86  
JS5 H732 2H73 H 0 0 N N N 42.083 0.221  -2.126  -2.349 2.612  -3.104 H732 JS5 87  
JS5 H73  H73  H 0 1 N N N 43.028 0.135  -4.934  -2.131 3.284  -0.908 H73  JS5 88  
JS5 H831 1H83 H 0 0 N N N 42.258 -2.044 -4.184  -1.462 5.388  -2.804 H831 JS5 89  
JS5 H832 2H83 H 0 0 N N N 40.952 -1.361 -3.335  -3.073 4.723  -2.445 H832 JS5 90  
JS5 H15  H15  H 0 1 N N N 41.193 -2.306 -5.211  -2.793 5.462  -0.059 H15  JS5 91  
JS5 H251 1H25 H 0 0 N N N 39.134 -0.001 -5.159  -0.303 5.464  -0.052 H251 JS5 92  
JS5 H252 2H25 H 0 0 N N N 40.406 0.516  -6.205  -0.311 6.841  -1.178 H252 JS5 93  
JS5 H25  H25  H 0 1 N N N 39.127 0.184  -7.812  -0.054 7.518  1.048  H25  JS5 94  
JS5 H351 1H35 H 0 0 N N N 37.747 -2.090 -7.887  -1.028 8.879  -0.588 H351 JS5 95  
JS5 H352 2H35 H 0 0 N N N 39.021 -1.571 -8.930  -1.636 9.248  1.042  H352 JS5 96  
JS5 H451 1H45 H 0 0 N N N 38.923 -3.754 -7.276  -3.504 9.122  -0.569 H451 JS5 97  
JS5 H452 2H45 H 0 0 N N N 40.194 -3.238 -8.322  -3.615 7.800  0.618  H452 JS5 98  
JS5 H551 1H55 H 0 0 N N N 41.533 -3.030 -6.596  -2.481 7.608  -2.211 H551 JS5 99  
JS5 H552 2H55 H 0 0 N N N 40.263 -3.550 -5.550  -4.011 6.901  -1.632 H552 JS5 100 
JS5 H14  H14  H 0 1 N N N 43.533 6.948  -1.291  -4.073 -2.188 -1.369 H14  JS5 101 
JS5 H24  H24  H 0 1 N N N 43.498 5.009  0.524   -5.564 -0.215 -1.108 H24  JS5 102 
JS5 H241 1H24 H 0 0 N N N 41.382 4.499  1.523   -5.044 0.196  1.144  H241 JS5 103 
JS5 H242 2H24 H 0 0 N N N 41.222 4.220  -0.142  -6.643 0.114  0.904  H242 JS5 104 
JS5 H34  H34  H 0 1 N N N 42.705 6.479  2.480   -7.661 -1.526 -0.577 H34  JS5 105 
JS5 H4   H4   H 0 1 N N N 44.069 8.248  1.790   -7.269 -3.079 -2.216 H4   JS5 106 
JS5 H44  H44  H 0 1 N N N 41.587 8.697  1.998   -7.300 -3.971 -0.038 H44  JS5 107 
JS5 H5   H5   H 0 1 N N N 39.458 7.783  1.431   -7.770 -2.417 1.583  H5   JS5 108 
JS5 H54  H54  H 0 1 N N N 42.377 9.043  -0.470  -4.947 -4.075 -0.833 H54  JS5 109 
JS5 H11A 1H1  H 0 0 N N N 39.288 8.890  -0.045  -5.796 -5.733 0.819  H11A JS5 110 
JS5 H12A 2H1  H 0 0 N N N 40.246 10.188 0.458   -5.253 -4.675 2.143  H12A JS5 111 
JS5 H641 1H64 H 0 0 N N N 39.346 10.600 -1.724  -3.082 -4.885 1.433  H641 JS5 112 
JS5 H642 2H64 H 0 0 N N N 40.141 9.260  -2.378  -3.700 -6.371 1.617  H642 JS5 113 
# 
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 
JS5 C11 O11  SING N N 1   
JS5 C11 C21  SING N N 2   
JS5 C11 O51  SING N N 3   
JS5 C11 H11  SING N N 4   
JS5 O11 C42  SING N N 5   
JS5 C21 N21  SING N N 6   
JS5 C21 C31  SING N N 7   
JS5 C21 H21  SING N N 8   
JS5 N21 H211 SING N N 9   
JS5 N21 H212 SING N N 10  
JS5 C31 O31  SING N N 11  
JS5 C31 C41  SING N N 12  
JS5 C31 H31  SING N N 13  
JS5 O31 H3   SING N N 14  
JS5 C41 O41  SING N N 15  
JS5 C41 C51  SING N N 16  
JS5 C41 H41  SING N N 17  
JS5 O41 H2   SING N N 18  
JS5 C51 O51  SING N N 19  
JS5 C51 C61  SING N N 20  
JS5 C51 H51  SING N N 21  
JS5 C61 O61  SING N N 22  
JS5 C61 H611 SING N N 23  
JS5 C61 H612 SING N N 24  
JS5 O61 H61  SING N N 25  
JS5 C12 N12  SING N N 26  
JS5 C12 C22  SING N N 27  
JS5 C12 C62  SING N N 28  
JS5 C12 H12  SING N N 29  
JS5 N12 H121 SING N N 30  
JS5 N12 H122 SING N N 31  
JS5 C22 C32  SING N N 32  
JS5 C22 H221 SING N N 33  
JS5 C22 H222 SING N N 34  
JS5 C32 N32  SING N N 35  
JS5 C32 C42  SING N N 36  
JS5 C32 H32  SING N N 37  
JS5 N32 H321 SING N N 38  
JS5 N32 H322 SING N N 39  
JS5 C42 C52  SING N N 40  
JS5 C42 H42  SING N N 41  
JS5 C52 O52  SING N N 42  
JS5 C52 C62  SING N N 43  
JS5 C52 H52  SING N N 44  
JS5 O52 C13  SING N N 45  
JS5 C62 O62  SING N N 46  
JS5 C62 H62  SING N N 47  
JS5 O62 H1   SING N N 48  
JS5 C13 O13  SING N N 49  
JS5 C13 C23  SING N N 50  
JS5 C13 H13  SING N N 51  
JS5 O13 C43  SING N N 52  
JS5 C23 O23  SING N N 53  
JS5 C23 C33  SING N N 54  
JS5 C23 H23  SING N N 55  
JS5 O23 C63  SING N N 56  
JS5 C33 O33  SING N N 57  
JS5 C33 C43  SING N N 58  
JS5 C33 H33  SING N N 59  
JS5 O33 C14  SING N N 60  
JS5 C43 C53  SING N N 61  
JS5 C43 H43  SING N N 62  
JS5 C53 O53  SING N N 63  
JS5 C53 H531 SING N N 64  
JS5 C53 H532 SING N N 65  
JS5 O53 H53  SING N N 66  
JS5 C63 C73  SING N N 67  
JS5 C63 H631 SING N N 68  
JS5 C63 H632 SING N N 69  
JS5 C73 N73  SING N N 70  
JS5 C73 H731 SING N N 71  
JS5 C73 H732 SING N N 72  
JS5 N73 C83  SING N N 73  
JS5 N73 H73  SING N N 74  
JS5 C83 C15  SING N N 75  
JS5 C83 H831 SING N N 76  
JS5 C83 H832 SING N N 77  
JS5 C15 C25  SING N N 78  
JS5 C15 C55  SING N N 79  
JS5 C15 H15  SING N N 80  
JS5 C25 N25  SING N N 81  
JS5 C25 H251 SING N N 82  
JS5 C25 H252 SING N N 83  
JS5 N25 C35  SING N N 84  
JS5 N25 H25  SING N N 85  
JS5 C35 C45  SING N N 86  
JS5 C35 H351 SING N N 87  
JS5 C35 H352 SING N N 88  
JS5 C45 C55  SING N N 89  
JS5 C45 H451 SING N N 90  
JS5 C45 H452 SING N N 91  
JS5 C55 H551 SING N N 92  
JS5 C55 H552 SING N N 93  
JS5 C14 C24  SING N N 94  
JS5 C14 O54  SING N N 95  
JS5 C14 H14  SING N N 96  
JS5 C24 N24  SING N N 97  
JS5 C24 C34  SING N N 98  
JS5 C24 H24  SING N N 99  
JS5 N24 H241 SING N N 100 
JS5 N24 H242 SING N N 101 
JS5 C34 O34  SING N N 102 
JS5 C34 C44  SING N N 103 
JS5 C34 H34  SING N N 104 
JS5 O34 H4   SING N N 105 
JS5 C44 O44  SING N N 106 
JS5 C44 C54  SING N N 107 
JS5 C44 H44  SING N N 108 
JS5 O44 H5   SING N N 109 
JS5 C54 O54  SING N N 110 
JS5 C54 C64  SING N N 111 
JS5 C54 H54  SING N N 112 
JS5 C64 N64  SING N N 113 
JS5 C64 H11A SING N N 114 
JS5 C64 H12A SING N N 115 
JS5 N64 H641 SING N N 116 
JS5 N64 H642 SING N N 117 
# 
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 
JS5 SMILES           ACDLabs              10.04 O(C2C(OC1OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O)C5OC(C(OC3OC(CN)C(O)C(O)C3N)C5OCCNCC4CCCNC4)CO 
JS5 InChI            InChI                1.02b 
;InChI=1/C31H61N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h12-31,37-45H,1-11,32-36H2/t12?,13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1
;
JS5 InChIKey         InChI                1.02b AHJDGUQMOYBKDU-NSCPTEJBBG 
JS5 SMILES_CANONICAL CACTVS               3.341 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]2OCCNC[C@@H]5CCCNC5)[C@H](N)[C@@H](O)[C@@H]1O 
JS5 SMILES           CACTVS               3.341 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]2OCCNC[CH]5CCCNC5)[CH](N)[CH](O)[CH]1O 
JS5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CC(CNC1)CNCCO[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 
JS5 SMILES           "OpenEye OEToolkits" 1.5.0 C1CC(CNC1)CNCCOC2C(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 
# 
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 
JS5 "SYSTEMATIC NAME" ACDLabs              10.04 
"(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-(2-{[(3R)-piperidin-3-ylmethyl]amino}ethyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" 
JS5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-oxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(piperidin-3-ylmethylamino)ethoxy]oxolan-2-yl]oxy-3-hydroxy-cyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
;
# 
