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-DIAMINO-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                    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                        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 InChI            InChI                1.02b 
;InChI=1/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                1.02b FJVLHNJZMYGVLT-XXJRHLBLBD 
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 
# 
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
;
# 
