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" ? ? ##