data_JS4
#

_chem_comp.id                                   JS4
_chem_comp.name                                 
;(2S,3S,4R,5R,6R)-5-AMINO-2-(AMINOMETHYL)-6-((2R,3R,4R,5S)-4-(2-(3-AMINOPROPYLAMINO)ETHOXY)-5-((1R,2R,3S,5R,6S)-3,5-DIAM
INO-2-((2S,3R,4R,5S,6R)-3-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-6-HYDROXYCYCLOHEXYLOXY)-2-(
HYDROXYMETHYL)-TETRAHYDROFURAN-3-YLOXY)-TETRAHYDRO-2H-PYRAN-3,4-DIOL
;

_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C28 H57 N7 O14"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;2"-O-[N-(3-(AMINOPROPYL)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-(2-(1,3
-DIAMINOPROPYL)-ETHYL)-RIBOFURANOSYL-(1,5)-2-DEOXY-D-STREPTAMINE
;

_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-11-16
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       715.791
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JS4
_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       2BEE
_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
JS4  C11   C11   C  0  1  N  N  S  26.999  25.306   7.501   3.331   0.955   0.890  C11   JS4    1  
JS4  O11   O11   O  0  1  N  N  N  26.021  26.270   7.864   3.703   0.519  -0.419  O11   JS4    2  
JS4  C21   C21   C  0  1  N  N  R  26.822  23.959   8.302   3.094   2.467   0.876  C21   JS4    3  
JS4  N21   N21   N  0  1  N  N  N  25.451  23.470   8.154   1.998   2.783  -0.050  N21   JS4    4  
JS4  C31   C31   C  0  1  N  N  R  27.217  24.198   9.834   4.374   3.170   0.414  C31   JS4    5  
JS4  O31   O31   O  0  1  N  N  N  27.068  22.974  10.550   4.219   4.585   0.537  O31   JS4    6  
JS4  C41   C41   C  0  1  N  N  S  28.677  24.708   9.898   5.536   2.701   1.298  C41   JS4    7  
JS4  O41   O41   O  0  1  N  N  N  29.091  24.957  11.296   6.765   3.229   0.794  O41   JS4    8  
JS4  C51   C51   C  0  1  N  N  R  28.836  26.042   9.099   5.590   1.172   1.281  C51   JS4    9  
JS4  O51   O51   O  0  1  N  N  N  28.413  25.729   7.750   4.376   0.640   1.809  O51   JS4   10  
JS4  C61   C61   C  0  1  N  N  N  30.254  26.436   9.197   6.767   0.696   2.134  C61   JS4   11  
JS4  O61   O61   O  0  1  N  N  N  30.469  27.587   8.553   6.884  -0.724   2.035  O61   JS4   12  
JS4  C12   C12   C  0  1  N  N  R  23.995  29.674   5.917   3.094  -3.412  -1.865  C12   JS4   13  
JS4  N12   N12   N  0  1  N  N  N  23.783  30.844   5.018   2.972  -4.876  -1.876  N12   JS4   14  
JS4  C22   C22   C  0  1  N  N  N  25.287  29.928   6.824   4.497  -3.021  -1.395  C22   JS4   15  
JS4  C32   C32   C  0  1  N  N  S  25.566  28.655   7.822   4.624  -1.496  -1.383  C32   JS4   16  
JS4  N32   N32   N  0  1  N  N  N  26.717  28.866   8.640   5.971  -1.120  -0.932  N32   JS4   17  
JS4  C42   C42   C  0  1  N  N  R  25.767  27.347   6.971   3.584  -0.905  -0.430  C42   JS4   18  
JS4  C52   C52   C  0  1  N  N  R  24.473  27.144   6.091   2.181  -1.296  -0.900  C52   JS4   19  
JS4  O52   O52   O  0  1  N  N  N  24.749  25.951   5.388   1.209  -0.743  -0.010  O52   JS4   20  
JS4  C62   C62   C  0  1  N  N  S  24.253  28.378   5.115   2.054  -2.820  -0.911  C62   JS4   21  
JS4  O62   O62   O  0  1  N  N  N  23.105  28.189   4.350   0.744  -3.186  -1.350  O62   JS4   22  
JS4  C13   C13   C  0  1  N  N  S  23.987  25.116   4.655   0.032  -0.501  -0.782  C13   JS4   23  
JS4  C23   C23   C  0  1  N  N  R  23.316  24.680   3.382  -1.119  -0.017   0.128  C23   JS4   24  
JS4  O23   O23   O  0  1  N  N  N  21.860  24.524   3.536  -1.990  -1.102   0.453  O23   JS4   25  
JS4  C33   C33   C  0  1  N  N  R  24.196  23.498   3.120  -1.860   1.035  -0.726  C33   JS4   26  
JS4  C43   C43   C  0  1  N  N  R  24.538  22.952   4.592  -1.068   1.061  -2.056  C43   JS4   27  
JS4  O43   O43   O  0  1  N  N  N  24.665  24.086   5.301   0.251   0.585  -1.709  O43   JS4   28  
JS4  C53   C53   C  0  1  N  N  N  25.877  22.167   4.791  -0.993   2.487  -2.604  C53   JS4   29  
JS4  O33   O33   O  0  1  N  N  N  24.682  22.728   2.095  -3.212   0.635  -0.956  O33   JS4   30  
JS4  O53   O53   O  0  1  N  N  N  26.990  23.072   4.567  -0.273   2.485  -3.839  O53   JS4   31  
JS4  C63   C63   C  0  1  N  N  N  21.113  23.255   3.467  -1.530  -1.644   1.693  C63   JS4   32  
JS4  C73   C73   C  0  1  N  N  N  19.764  23.472   4.155  -2.425  -2.817   2.100  C73   JS4   33  
JS4  N73   N73   N  0  1  N  N  N  19.308  22.190   4.746  -2.282  -3.905   1.123  N73   JS4   34  
JS4  C83   C83   C  0  1  N  N  N  17.954  22.218   5.476  -3.162  -4.992   1.570  C83   JS4   35  
JS4  C15   C15   C  0  1  N  N  N  17.588  20.767   6.047  -3.061  -6.165   0.592  C15   JS4   36  
JS4  C25   C25   C  0  1  N  N  N  16.242  20.532   6.431  -3.978  -7.298   1.058  C25   JS4   37  
JS4  N25   N25   N  0  1  N  N  N  15.857  19.288   6.936  -3.881  -8.423   0.119  N25   JS4   38  
JS4  C14   C14   C  0  1  N  N  R  25.787  22.965   1.227  -4.020   1.349  -0.018  C14   JS4   39  
JS4  C24   C24   C  0  1  N  N  R  25.182  22.846  -0.266  -5.428   0.750   0.000  C24   JS4   40  
JS4  N24   N24   N  0  1  N  N  N  24.574  21.487  -0.419  -6.041   0.886  -1.328  N24   JS4   41  
JS4  C34   C34   C  0  1  N  N  R  26.354  23.054  -1.276  -6.276   1.499   1.035  C34   JS4   42  
JS4  O34   O34   O  0  1  N  N  N  26.865  24.412  -1.049  -5.766   1.255   2.347  O34   JS4   43  
JS4  C44   C44   C  0  1  N  N  S  27.505  21.926  -1.014  -6.209   3.000   0.728  C44   JS4   44  
JS4  O44   O44   O  0  1  N  N  N  26.990  20.559  -1.234  -6.848   3.263  -0.523  O44   JS4   45  
JS4  C54   C54   C  0  1  N  N  S  28.037  22.036   0.479  -4.742   3.429   0.654  C54   JS4   46  
JS4  O54   O54   O  0  1  N  N  N  26.842  21.875   1.395  -4.085   2.722  -0.396  O54   JS4   47  
JS4  C64   C64   C  0  1  N  N  N  29.106  20.913   0.636  -4.667   4.932   0.381  C64   JS4   48  
JS4  N64   N64   N  0  1  N  N  N  29.671  20.894   1.955  -3.259   5.348   0.316  N64   JS4   49  
JS4  H11   H11   H  0  1  N  N  N  26.829  25.179   6.406   2.416   0.447   1.195  H11   JS4   50  
JS4  H21   H21   H  0  1  N  N  N  27.500  23.173   7.893   2.834   2.805   1.879  H21   JS4   51  
JS4  H211  1H21  H  0  0  N  N  N  25.336  22.598   8.672   1.181   2.301   0.293  H211  JS4   52  
JS4  H212  2H21  H  0  0  N  N  N  25.182  23.371   7.174   1.814   3.771   0.046  H212  JS4   53  
JS4  H31   H31   H  0  1  N  N  N  26.551  24.961  10.299   4.578   2.913  -0.625  H31   JS4   54  
JS4  H5    H5    H  0  1  N  N  N  27.302  23.115  11.459   5.051   4.984   0.248  H5    JS4   55  
JS4  H41   H41   H  0  1  N  N  N  29.319  23.915   9.448   5.381   3.050   2.319  H41   JS4   56  
JS4  H4    H4    H  0  1  N  N  N  29.987  25.270  11.335   7.467   2.904   1.374  H4    JS4   57  
JS4  H51   H51   H  0  1  N  N  N  28.230  26.898   9.476   5.722   0.825   0.256  H51   JS4   58  
JS4  H611  1H61  H  0  0  N  N  N  30.597  26.484  10.256   7.686   1.162   1.777  H611  JS4   59  
JS4  H612  2H61  H  0  0  N  N  N  30.933  25.628   8.838   6.598   0.975   3.174  H612  JS4   60  
JS4  H61   H61   H  0  1  N  N  N  31.382  27.840   8.616   7.636  -0.982   2.586  H61   JS4   61  
JS4  H12   H12   H  0  1  N  N  N  23.072  29.557   6.531   2.927  -3.026  -2.870  H12   JS4   62  
JS4  H121  1H12  H  0  0  N  N  N  22.958  30.682   4.439   3.674  -5.220  -2.514  H121  JS4   63  
JS4  H122  2H12  H  0  0  N  N  N  24.610  31.057   4.460   3.235  -5.196  -0.956  H122  JS4   64  
JS4  H221  1H22  H  0  0  N  N  N  26.182  30.169   6.205   4.664  -3.407  -0.389  H221  JS4   65  
JS4  H222  2H22  H  0  0  N  N  N  25.209  30.885   7.390   5.238  -3.442  -2.074  H222  JS4   66  
JS4  H32   H32   H  0  1  N  N  N  24.679  28.548   8.490   4.457  -1.110  -2.389  H32   JS4   67  
JS4  H321  1H32  H  0  0  N  N  N  26.890  28.075   9.260   6.623  -1.627  -1.512  H321  JS4   68  
JS4  H322  2H32  H  0  0  N  N  N  26.646  29.739   9.162   6.087  -0.142  -1.150  H322  JS4   69  
JS4  H42   H42   H  0  1  N  N  N  26.638  27.409   6.278   3.751  -1.291   0.576  H42   JS4   70  
JS4  H52   H52   H  0  1  N  N  N  23.532  27.079   6.685   2.014  -0.910  -1.905  H52   JS4   71  
JS4  H62   H62   H  0  1  N  N  N  25.170  28.457   4.486   2.221  -3.207   0.094  H62   JS4   72  
JS4  H3    H3    H  0  1  N  N  N  23.263  27.392   3.857   0.706  -4.152  -1.343  H3    JS4   73  
JS4  H13   H13   H  0  1  N  N  N  23.085  25.726   4.414  -0.262  -1.404  -1.318  H13   JS4   74  
JS4  H23   H23   H  0  1  N  N  N  23.264  25.365   2.503  -0.722   0.437   1.036  H23   JS4   75  
JS4  H33   H33   H  0  1  N  N  N  24.259  23.842   2.061  -1.829   2.013  -0.244  H33   JS4   76  
JS4  H43   H43   H  0  1  N  N  N  23.745  22.219   4.872  -1.531   0.398  -2.787  H43   JS4   77  
JS4  H531  1H53  H  0  0  N  N  N  25.931  21.663   5.784  -2.001   2.865  -2.772  H531  JS4   78  
JS4  H532  2H53  H  0  0  N  N  N  25.934  21.255   4.151  -0.480   3.126  -1.886  H532  JS4   79  
JS4  H53   H53   H  0  1  N  N  N  27.802  22.595   4.687  -0.248   3.400  -4.150  H53   JS4   80  
JS4  H631  1H63  H  0  0  N  N  N  21.011  22.867   2.426  -1.569  -0.874   2.463  H631  JS4   81  
JS4  H632  2H63  H  0  0  N  N  N  21.681  22.393   3.889  -0.504  -1.993   1.579  H632  JS4   82  
JS4  H731  1H73  H  0  0  N  N  N  19.798  24.295   4.905  -3.464  -2.488   2.128  H731  JS4   83  
JS4  H732  2H73  H  0  0  N  N  N  19.005  23.916   3.469  -2.130  -3.173   3.087  H732  JS4   84  
JS4  H73   H73   H  0  1  N  N  N  20.027  21.823   5.369  -1.335  -4.245   1.205  H73   JS4   85  
JS4  H831  1H83  H  0  0  N  N  N  17.931  22.994   6.276  -4.191  -4.636   1.605  H831  JS4   86  
JS4  H832  2H83  H  0  0  N  N  N  17.143  22.623   4.826  -2.858  -5.321   2.564  H832  JS4   87  
JS4  H151  1H15  H  0  0  N  N  N  17.901  19.991   5.309  -2.032  -6.521   0.558  H151  JS4   88  
JS4  H152  2H15  H  0  0  N  N  N  18.262  20.527   6.902  -3.365  -5.836  -0.401  H152  JS4   89  
JS4  H11A  1H1   H  0  0  N  N  N  15.946  21.315   7.167  -5.007  -6.941   1.093  H11A  JS4   90  
JS4  H12A  2H1   H  0  0  N  N  N  15.583  20.777   5.565  -3.673  -7.626   2.052  H12A  JS4   91  
JS4  H251  1H25  H  0  0  N  N  N  14.889  19.119   7.212  -2.942  -8.785   0.197  H251  JS4   92  
JS4  H252  2H25  H  0  0  N  N  N  16.459  19.063   7.728  -4.499  -9.143   0.465  H252  JS4   93  
JS4  H14   H14   H  0  1  N  N  N  26.261  23.951   1.439  -3.579   1.267   0.976  H14   JS4   94  
JS4  H24   H24   H  0  1  N  N  N  24.395  23.612  -0.457  -5.372  -0.304   0.270  H24   JS4   95  
JS4  H241  1H24  H  0  0  N  N  N  24.192  21.411  -1.361  -5.452   0.380  -1.972  H241  JS4   96  
JS4  H242  2H24  H  0  0  N  N  N  23.882  21.282   0.302  -6.921   0.394  -1.293  H242  JS4   97  
JS4  H34   H34   H  0  1  N  N  N  26.021  22.943  -2.334  -7.310   1.159   0.975  H34   JS4   98  
JS4  H2    H2    H  0  1  N  N  N  27.578  24.538  -1.663  -6.321   1.755   2.961  H2    JS4   99  
JS4  H44   H44   H  0  1  N  N  N  28.331  22.115  -1.738  -6.713   3.556   1.519  H44   JS4  100  
JS4  H1    H1    H  0  1  N  N  N  27.659  19.902  -1.081  -7.768   2.978  -0.432  H1    JS4  101  
JS4  H54   H54   H  0  1  N  N  N  28.513  23.011   0.733  -4.252   3.208   1.602  H54   JS4  102  
JS4  H641  1H64  H  0  0  N  N  N  28.690  19.916   0.358  -5.155   5.154  -0.568  H641  JS4  103  
JS4  H642  2H64  H  0  0  N  N  N  29.898  20.995  -0.143  -5.169   5.473   1.183  H642  JS4  104  
JS4  H21A  1H2   H  0  0  N  N  N  30.370  20.159   2.057  -3.258   6.341   0.135  H21A  JS4  105  
JS4  H22   2H2   H  0  1  N  N  N  28.945  20.818   2.668  -2.877   5.222   1.241  H22   JS4  106  
#   #
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
JS4  C11  O11   SING  N  N    1  
JS4  C11  C21   SING  N  N    2  
JS4  C11  O51   SING  N  N    3  
JS4  C11  H11   SING  N  N    4  
JS4  O11  C42   SING  N  N    5  
JS4  C21  N21   SING  N  N    6  
JS4  C21  C31   SING  N  N    7  
JS4  C21  H21   SING  N  N    8  
JS4  N21  H211  SING  N  N    9  
JS4  N21  H212  SING  N  N   10  
JS4  C31  O31   SING  N  N   11  
JS4  C31  C41   SING  N  N   12  
JS4  C31  H31   SING  N  N   13  
JS4  O31  H5    SING  N  N   14  
JS4  C41  O41   SING  N  N   15  
JS4  C41  C51   SING  N  N   16  
JS4  C41  H41   SING  N  N   17  
JS4  O41  H4    SING  N  N   18  
JS4  C51  O51   SING  N  N   19  
JS4  C51  C61   SING  N  N   20  
JS4  C51  H51   SING  N  N   21  
JS4  C61  O61   SING  N  N   22  
JS4  C61  H611  SING  N  N   23  
JS4  C61  H612  SING  N  N   24  
JS4  O61  H61   SING  N  N   25  
JS4  C12  N12   SING  N  N   26  
JS4  C12  C22   SING  N  N   27  
JS4  C12  C62   SING  N  N   28  
JS4  C12  H12   SING  N  N   29  
JS4  N12  H121  SING  N  N   30  
JS4  N12  H122  SING  N  N   31  
JS4  C22  C32   SING  N  N   32  
JS4  C22  H221  SING  N  N   33  
JS4  C22  H222  SING  N  N   34  
JS4  C32  N32   SING  N  N   35  
JS4  C32  C42   SING  N  N   36  
JS4  C32  H32   SING  N  N   37  
JS4  N32  H321  SING  N  N   38  
JS4  N32  H322  SING  N  N   39  
JS4  C42  C52   SING  N  N   40  
JS4  C42  H42   SING  N  N   41  
JS4  C52  O52   SING  N  N   42  
JS4  C52  C62   SING  N  N   43  
JS4  C52  H52   SING  N  N   44  
JS4  O52  C13   SING  N  N   45  
JS4  C62  O62   SING  N  N   46  
JS4  C62  H62   SING  N  N   47  
JS4  O62  H3    SING  N  N   48  
JS4  C13  C23   SING  N  N   49  
JS4  C13  O43   SING  N  N   50  
JS4  C13  H13   SING  N  N   51  
JS4  C23  O23   SING  N  N   52  
JS4  C23  C33   SING  N  N   53  
JS4  C23  H23   SING  N  N   54  
JS4  O23  C63   SING  N  N   55  
JS4  C33  C43   SING  N  N   56  
JS4  C33  O33   SING  N  N   57  
JS4  C33  H33   SING  N  N   58  
JS4  C43  O43   SING  N  N   59  
JS4  C43  C53   SING  N  N   60  
JS4  C43  H43   SING  N  N   61  
JS4  C53  O53   SING  N  N   62  
JS4  C53  H531  SING  N  N   63  
JS4  C53  H532  SING  N  N   64  
JS4  O33  C14   SING  N  N   65  
JS4  O53  H53   SING  N  N   66  
JS4  C63  C73   SING  N  N   67  
JS4  C63  H631  SING  N  N   68  
JS4  C63  H632  SING  N  N   69  
JS4  C73  N73   SING  N  N   70  
JS4  C73  H731  SING  N  N   71  
JS4  C73  H732  SING  N  N   72  
JS4  N73  C83   SING  N  N   73  
JS4  N73  H73   SING  N  N   74  
JS4  C83  C15   SING  N  N   75  
JS4  C83  H831  SING  N  N   76  
JS4  C83  H832  SING  N  N   77  
JS4  C15  C25   SING  N  N   78  
JS4  C15  H151  SING  N  N   79  
JS4  C15  H152  SING  N  N   80  
JS4  C25  N25   SING  N  N   81  
JS4  C25  H11A  SING  N  N   82  
JS4  C25  H12A  SING  N  N   83  
JS4  N25  H251  SING  N  N   84  
JS4  N25  H252  SING  N  N   85  
JS4  C14  C24   SING  N  N   86  
JS4  C14  O54   SING  N  N   87  
JS4  C14  H14   SING  N  N   88  
JS4  C24  N24   SING  N  N   89  
JS4  C24  C34   SING  N  N   90  
JS4  C24  H24   SING  N  N   91  
JS4  N24  H241  SING  N  N   92  
JS4  N24  H242  SING  N  N   93  
JS4  C34  O34   SING  N  N   94  
JS4  C34  C44   SING  N  N   95  
JS4  C34  H34   SING  N  N   96  
JS4  O34  H2    SING  N  N   97  
JS4  C44  O44   SING  N  N   98  
JS4  C44  C54   SING  N  N   99  
JS4  C44  H44   SING  N  N  100  
JS4  O44  H1    SING  N  N  101  
JS4  C54  O54   SING  N  N  102  
JS4  C54  C64   SING  N  N  103  
JS4  C54  H54   SING  N  N  104  
JS4  C64  N64   SING  N  N  105  
JS4  C64  H641  SING  N  N  106  
JS4  C64  H642  SING  N  N  107  
JS4  N64  H21A  SING  N  N  108  
JS4  N64  H22   SING  N  N  109  
#   #
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
JS4  SMILES            ACDLabs               10.04  "O(C2C(OC1OC(CO)C(O)C(O)C1N)C(N)CC(N)C2O)C4OC(C(OC3OC(CN)C(O)C(O)C3N)C4OCCNCCCN)CO"  
JS4  SMILES_CANONICAL  CACTVS                3.341  "NCCCNCCO[C@H]1[C@@H](O[C@H](CO)[C@H]1O[C@H]2O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]2N)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"  
JS4  SMILES            CACTVS                3.341  "NCCCNCCO[CH]1[CH](O[CH](CO)[CH]1O[CH]2O[CH](CN)[CH](O)[CH](O)[CH]2N)O[CH]3[CH](O)[CH](N)C[CH](N)[CH]3O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4N"  
JS4  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H](C([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)OCCNCCCN)O)N"  
JS4  SMILES            "OpenEye OEToolkits"  1.5.0  "C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)OCCNCCCN)O)N"  
JS4  InChI             InChI                 1.03   "InChI=1S/C28H57N7O14/c29-2-1-3-35-4-5-43-25-23(48-26-15(33)20(41)18(39)12(7-30)44-26)14(9-37)46-28(25)49-24-17(38)10(31)6-11(32)22(24)47-27-16(34)21(42)19(40)13(8-36)45-27/h10-28,35-42H,1-9,29-34H2/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+/m1/s1"  
JS4  InChIKey          InChI                 1.03   FJVLHNJZMYGVLT-XXJRHLBLSA-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
JS4  "SYSTEMATIC NAME"  ACDLabs               10.04  "(1R,2R,3S,4R,6S)-4,6-diamino-2-{[2-O-{2-[(3-aminopropyl)amino]ethyl}-3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside"  
JS4  "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,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-oxan-2-yl]oxy-3-[2-(3-aminopropylamino)ethoxy]-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-cyclohexyl]oxy-2-(hydroxymethyl)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
JS4  "Create component"   2005-11-16  RCSB  
JS4  "Modify descriptor"  2011-06-04  RCSB  
JS4  "Modify synonyms"    2020-06-05  PDBE  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  JS4  '2"-O-[N-(3-(AMINOPROPYL)2-AMINOETHYL]PAROMOMYCIN'                                                                                                                                          ?  ?  
2  JS4  "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-(2-(1,3-DIAMINOPROPYL)-ETHYL)-RIBOFURANOSYL-(1,5)-2-DEOXY-D-STREPTAMINE"  ?  ?  
##
