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)-PIPERIDI
N-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-ETHY
LAMINOMETHYL)-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                   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                       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  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"  
JS5  InChI             InChI                 1.03   "InChI=1S/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                 1.03   AHJDGUQMOYBKDU-NSCPTEJBSA-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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JS5  "Create component"   2005-11-09  RCSB  
JS5  "Modify descriptor"  2011-06-04  RCSB  
JS5  "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  JS5  '2"-O-[N-(3-(AMINOMETHYL)-PYRIDINE)-2-AMINOETHYL]PAROMOMYCIN'                                                                                                                 ?  ?  
2  JS5  "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"  ?  ?  
##
