data_A4L # _chem_comp.id A4L _chem_comp.name "9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMINO-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL)AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXYL)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C46 H73 Cl N11 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2004-10-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 927.594 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A4L _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1XCS _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 A4L O27 O27 O 0 1 N N N 15.459 -1.210 14.104 -2.184 3.858 3.707 O27 A4L 1 A4L C26 C26 C 0 1 N N N 15.095 -0.529 13.192 -2.829 4.013 2.677 C26 A4L 2 A4L C28 C28 C 0 1 N N N 15.598 -0.804 11.802 -4.291 3.711 2.670 C28 A4L 3 A4L N25 N25 N 0 1 N N N 14.187 0.449 13.336 -2.357 4.454 1.465 N25 A4L 4 A4L C23 C23 C 0 1 N N N 13.368 0.696 14.520 -0.956 4.809 1.248 C23 A4L 5 A4L C24 C24 C 0 1 N N N 14.124 0.828 15.845 -0.214 3.538 0.843 C24 A4L 6 A4L C22 C22 C 0 1 N N N 12.439 1.860 14.158 -0.788 5.870 0.150 C22 A4L 7 A4L C21 C21 C 0 1 N N N 11.888 2.838 15.190 -1.471 7.200 0.481 C21 A4L 8 A4L C20 C20 C 0 1 N N N 10.903 3.867 14.607 -1.240 8.232 -0.626 C20 A4L 9 A4L C19 C19 C 0 1 N N N 11.062 4.360 13.167 -1.952 9.547 -0.314 C19 A4L 10 A4L N18 N18 N 0 1 N N N 9.913 4.222 12.283 -3.386 9.324 -0.169 N18 A4L 11 A4L C10 C10 C 0 1 Y N N 9.794 3.620 11.040 -4.185 10.068 0.672 C10 A4L 12 A4L C5 C5 C 0 1 Y N N 10.678 2.688 10.416 -3.776 11.349 1.136 C5 A4L 13 A4L C4 C4 C 0 1 Y N N 11.814 2.161 10.987 -2.542 11.898 0.751 C4 A4L 14 A4L C3 C3 C 0 1 Y N N 12.635 1.248 10.346 -2.152 13.156 1.213 C3 A4L 15 A4L C2 C2 C 0 1 Y N N 12.385 0.788 9.081 -2.987 13.880 2.063 C2 A4L 16 A4L CL15 CL15 CL 0 0 N N N 13.571 -0.399 8.439 -2.500 15.430 2.630 CL15 A4L 17 A4L C9 C9 C 0 1 Y N N 8.684 4.030 10.260 -5.448 9.584 1.109 C9 A4L 18 A4L C14 C14 C 0 1 Y N N 7.709 4.947 10.696 -5.924 8.330 0.696 C14 A4L 19 A4L C13 C13 C 0 1 Y N N 6.627 5.311 9.885 -7.167 7.866 1.132 C13 A4L 20 A4L O16 O16 O 0 1 N N N 5.695 6.219 10.335 -7.618 6.647 0.725 O16 A4L 21 A4L C17 C17 C 0 1 N N N 4.639 5.844 11.222 -8.895 6.234 1.207 C17 A4L 22 A4L C12 C12 C 0 1 Y N N 6.473 4.778 8.607 -7.947 8.646 1.983 C12 A4L 23 A4L C11 C11 C 0 1 Y N N 7.393 3.864 8.111 -7.490 9.895 2.402 C11 A4L 24 A4L C8 C8 C 0 1 Y N N 8.487 3.479 8.884 -6.245 10.366 1.970 C8 A4L 25 A4L N7 N7 N 1 1 Y N N 9.345 2.599 8.352 -5.797 11.570 2.371 N7 A4L 26 A4L C6 C6 C 0 1 Y N N 10.414 2.179 9.029 -4.612 12.089 1.996 C6 A4L 27 A4L C1 C1 C 0 1 Y N N 11.256 1.253 8.413 -4.215 13.349 2.456 C1 A4L 28 A4L N1 N1 N 0 1 N N N ? ? ? -3.908 -7.651 -1.308 N1 A4L 29 A4L C7 C7 C 0 1 N N N ? ? ? -3.176 -6.962 -2.393 C7 A4L 30 A4L C15 C15 C 0 1 N N N ? ? ? -1.671 -7.047 -2.161 C15 A4L 31 A4L C16 C16 C 0 1 N N N ? ? ? -0.858 -6.383 -3.278 C16 A4L 32 A4L C18 C18 C 0 1 N N N ? ? ? 0.646 -6.484 -3.002 C18 A4L 33 A4L C25 C25 C 0 1 N N N ? ? ? 1.483 -5.779 -4.068 C25 A4L 34 A4L N2 N2 N 0 1 N N N ? ? ? 1.130 -4.372 -4.210 N2 A4L 35 A4L N3 N3 N 0 1 N N N ? ? ? 1.323 -3.739 -2.938 N3 A4L 36 A4L C27 C27 C 0 1 N N N ? ? ? 0.999 -2.322 -3.088 C27 A4L 37 A4L C29 C29 C 0 1 N N N ? ? ? 1.231 -1.649 -1.738 C29 A4L 38 A4L O1 O1 O 0 1 N N N ? ? ? 0.601 -1.946 -0.724 O1 A4L 39 A4L N4 N4 N 0 1 N N N ? ? ? 2.210 -0.664 -1.802 N4 A4L 40 A4L C30 C30 C 0 1 N N N ? ? ? 2.604 0.137 -0.671 C30 A4L 41 A4L C31 C31 C 0 1 N N N ? ? ? 2.975 1.538 -1.132 C31 A4L 42 A4L O2 O2 O 0 1 N N N ? ? ? 3.545 1.790 -2.186 O2 A4L 43 A4L C32 C32 C 0 1 N N N ? ? ? 2.660 2.717 -0.250 C32 A4L 44 A4L O3 O3 O 0 1 N N N ? ? ? 2.996 3.821 -0.654 O3 A4L 45 A4L C33 C33 C 0 1 N N N ? ? ? 2.004 2.426 1.083 C33 A4L 46 A4L N5 N5 N 0 1 N N N ? ? ? 1.094 3.523 1.309 N5 A4L 47 A4L O4 O4 O 0 1 N N N ? ? ? -0.739 2.633 0.196 O4 A4L 48 A4L C34 C34 C 0 1 N N N ? ? ? 3.025 2.336 2.218 C34 A4L 49 A4L C35 C35 C 0 1 N N N ? ? ? 2.436 2.084 3.611 C35 A4L 50 A4L C36 C36 C 0 1 N N N ? ? ? 3.436 2.053 4.770 C36 A4L 51 A4L C37 C37 C 0 1 N N N ? ? ? 2.790 1.768 6.124 C37 A4L 52 A4L N6 N6 N 0 1 N N N ? ? ? 2.119 0.473 6.098 N6 A4L 53 A4L C38 C38 C 0 1 N N N ? ? ? 3.745 -0.554 0.084 C38 A4L 54 A4L C39 C39 C 0 1 N N N ? ? ? 5.027 -0.697 -0.743 C39 A4L 55 A4L C40 C40 C 0 1 N N N ? ? ? 6.137 -1.368 0.071 C40 A4L 56 A4L C41 C41 C 0 1 N N N ? ? ? 7.405 -1.542 -0.764 C41 A4L 57 A4L N8 N8 N 0 1 N N N ? ? ? 8.452 -2.173 0.030 N8 A4L 58 A4L C42 C42 C 0 1 N N N ? ? ? -0.457 -2.100 -3.525 C42 A4L 59 A4L C43 C43 C 0 1 N N N ? ? ? -0.819 -0.623 -3.709 C43 A4L 60 A4L C44 C44 C 0 1 N N N ? ? ? -2.266 -0.462 -4.182 C44 A4L 61 A4L C45 C45 C 0 1 N N N ? ? ? -2.638 1.013 -4.330 C45 A4L 62 A4L N9 N9 N 0 1 N N N ? ? ? -4.025 1.144 -4.760 N9 A4L 63 A4L C46 C46 C 0 1 N N N ? ? ? 1.292 -6.404 -5.434 C46 A4L 64 A4L O5 O5 O 0 1 N N N ? ? ? 0.812 -5.804 -6.391 O5 A4L 65 A4L H281 1H28 H 0 0 N N N 14.746 -0.871 11.110 -4.505 2.663 2.938 H281 A4L 66 A4L H282 2H28 H 0 0 N N N 16.264 0.012 11.485 -4.849 4.317 3.401 H282 A4L 67 A4L H283 3H28 H 0 0 N N N 16.152 -1.754 11.794 -4.802 3.874 1.708 H283 A4L 68 A4L H1 H1 H 0 1 N N N 14.059 1.066 12.560 -3.002 4.536 0.694 H1 A4L 69 A4L H23 H23 H 0 1 N N N 12.775 -0.199 14.760 -0.540 5.180 2.192 H23 A4L 70 A4L H221 1H22 H 0 0 N N N 13.014 2.479 13.454 -1.203 5.483 -0.790 H221 A4L 71 A4L H222 2H22 H 0 0 N N N 11.529 1.333 13.835 0.280 6.043 -0.042 H222 A4L 72 A4L H211 1H21 H 0 0 N N N 11.359 2.258 15.961 -1.086 7.598 1.426 H211 A4L 73 A4L H212 2H21 H 0 0 N N N 12.744 3.401 15.590 -2.548 7.037 0.610 H212 A4L 74 A4L H201 1H20 H 0 0 N N N 9.909 3.398 14.659 -0.163 8.410 -0.740 H201 A4L 75 A4L H202 2H20 H 0 0 N N N 11.089 4.769 15.208 -1.604 7.832 -1.581 H202 A4L 76 A4L H191 1H19 H 0 0 N N N 11.299 5.433 13.220 -1.777 10.273 -1.115 H191 A4L 77 A4L H192 2H19 H 0 0 N N N 11.840 3.719 12.728 -1.562 9.975 0.616 H192 A4L 78 A4L H18 H18 H 0 1 N N N 9.261 3.710 12.842 -3.798 8.588 -0.719 H18 A4L 79 A4L H4 H4 H 0 1 N N N 12.079 2.475 11.986 -1.863 11.366 0.089 H4 A4L 80 A4L H3 H3 H 0 1 N N N 13.509 0.884 10.866 -1.192 13.560 0.901 H3 A4L 81 A4L H14 H14 H 0 1 N N N 7.798 5.381 11.681 -5.342 7.694 0.032 H14 A4L 82 A4L H171 1H17 H 0 0 N N N 5.035 5.748 12.244 -9.572 7.091 1.231 H171 A4L 83 A4L H172 2H17 H 0 0 N N N 3.854 6.615 11.204 -8.788 5.812 2.210 H172 A4L 84 A4L H173 3H17 H 0 0 N N N 4.215 4.881 10.901 -9.299 5.472 0.535 H173 A4L 85 A4L H12 H12 H 0 1 N N N 5.633 5.078 7.998 -8.915 8.287 2.324 H12 A4L 86 A4L H11 H11 H 0 1 N N N 7.260 3.450 7.122 -8.106 10.495 3.067 H11 A4L 87 A4L HN7 HN7 H 0 1 N N N 9.181 2.250 7.429 -6.389 12.121 2.994 HN7 A4L 88 A4L H2 H2 H 0 1 N N N 11.032 0.897 7.418 -4.868 13.911 3.120 H2 A4L 89 A4L HN11 1HN1 H 0 0 N N N ? ? ? -4.738 -7.225 -0.983 HN11 A4L 90 A4L HN12 2HN1 H 0 0 N N N ? ? ? -3.433 -8.377 -0.834 HN12 A4L 91 A4L H71 1H7 H 0 1 N N N ? ? ? -3.514 -5.923 -2.452 H71 A4L 92 A4L H72 2H7 H 0 1 N N N ? ? ? -3.430 -7.456 -3.336 H72 A4L 93 A4L H151 1H15 H 0 0 N N N ? ? ? -1.390 -8.105 -2.099 H151 A4L 94 A4L H152 2H15 H 0 0 N N N ? ? ? -1.415 -6.589 -1.197 H152 A4L 95 A4L H161 1H16 H 0 0 N N N ? ? ? -1.137 -5.327 -3.369 H161 A4L 96 A4L H162 2H16 H 0 0 N N N ? ? ? -1.095 -6.866 -4.233 H162 A4L 97 A4L H181 1H18 H 0 0 N N N ? ? ? 0.937 -7.541 -2.938 H181 A4L 98 A4L H182 2H18 H 0 0 N N N ? ? ? 0.857 -6.043 -2.020 H182 A4L 99 A4L H25 H25 H 0 1 N N N ? ? ? 2.553 -5.815 -3.835 H25 A4L 100 A4L HN2 HN2 H 0 1 N N N ? ? ? 1.741 -3.939 -4.901 HN2 A4L 101 A4L HN3 HN3 H 0 1 N N N ? ? ? 2.297 -3.830 -2.656 HN3 A4L 102 A4L H27 H27 H 0 1 N N N ? ? ? 1.680 -1.885 -3.828 H27 A4L 103 A4L HN4 HN4 H 0 1 N N N ? ? ? 2.684 -0.496 -2.687 HN4 A4L 104 A4L H30 H30 H 0 1 N N N ? ? ? 1.715 0.220 -0.036 H30 A4L 105 A4L H33 H33 H 0 1 N N N ? ? ? 1.388 1.526 1.022 H33 A4L 106 A4L HN5 HN5 H 0 1 N N N ? ? ? 1.444 4.323 1.830 HN5 A4L 107 A4L H341 1H34 H 0 0 N N N ? ? ? 3.740 1.530 2.004 H341 A4L 108 A4L H342 2H34 H 0 0 N N N ? ? ? 3.622 3.256 2.241 H342 A4L 109 A4L H351 1H35 H 0 0 N N N ? ? ? 1.899 1.127 3.585 H351 A4L 110 A4L H352 2H35 H 0 0 N N N ? ? ? 1.677 2.846 3.825 H352 A4L 111 A4L H361 1H36 H 0 0 N N N ? ? ? 3.939 3.028 4.805 H361 A4L 112 A4L H362 2H36 H 0 0 N N N ? ? ? 4.220 1.315 4.568 H362 A4L 113 A4L H371 1H37 H 0 0 N N N ? ? ? 2.049 2.536 6.367 H371 A4L 114 A4L H372 2H37 H 0 0 N N N ? ? ? 3.548 1.770 6.915 H372 A4L 115 A4L HN61 1HN6 H 0 0 N N N ? ? ? 1.363 0.321 6.731 HN61 A4L 116 A4L HN62 2HN6 H 0 0 N N N ? ? ? 2.560 -0.275 5.605 HN62 A4L 117 A4L H381 1H38 H 0 0 N N N ? ? ? 3.415 -1.557 0.387 H381 A4L 118 A4L H382 2H38 H 0 0 N N N ? ? ? 3.969 -0.013 1.011 H382 A4L 119 A4L H391 1H39 H 0 0 N N N ? ? ? 4.821 -1.289 -1.642 H391 A4L 120 A4L H392 2H39 H 0 0 N N N ? ? ? 5.376 0.287 -1.072 H392 A4L 121 A4L H401 1H40 H 0 0 N N N ? ? ? 6.357 -0.759 0.958 H401 A4L 122 A4L H402 2H40 H 0 0 N N N ? ? ? 5.791 -2.346 0.427 H402 A4L 123 A4L H411 1H41 H 0 0 N N N ? ? ? 7.196 -2.165 -1.640 H411 A4L 124 A4L H412 2H41 H 0 0 N N N ? ? ? 7.759 -0.569 -1.123 H412 A4L 125 A4L HN81 1HN8 H 0 0 N N N ? ? ? 8.407 -2.086 1.023 HN81 A4L 126 A4L HN82 2HN8 H 0 0 N N N ? ? ? 9.273 -2.490 -0.440 HN82 A4L 127 A4L H421 1H42 H 0 0 N N N ? ? ? -1.128 -2.538 -2.774 H421 A4L 128 A4L H422 2H42 H 0 0 N N N ? ? ? -0.654 -2.646 -4.457 H422 A4L 129 A4L H431 1H43 H 0 0 N N N ? ? ? -0.150 -0.159 -4.443 H431 A4L 130 A4L H432 2H43 H 0 0 N N N ? ? ? -0.682 -0.091 -2.760 H432 A4L 131 A4L H441 1H44 H 0 0 N N N ? ? ? -2.396 -0.977 -5.142 H441 A4L 132 A4L H442 2H44 H 0 0 N N N ? ? ? -2.941 -0.944 -3.463 H442 A4L 133 A4L H451 1H45 H 0 0 N N N ? ? ? -1.983 1.497 -5.063 H451 A4L 134 A4L H452 2H45 H 0 0 N N N ? ? ? -2.510 1.531 -3.374 H452 A4L 135 A4L HN91 1HN9 H 0 0 N N N ? ? ? -4.742 1.058 -4.072 HN91 A4L 136 A4L HN92 2HN9 H 0 0 N N N ? ? ? -4.220 1.111 -5.739 HN92 A4L 137 A4L HC46 HC46 H 0 0 N N N ? ? ? 1.522 -7.481 -5.522 HC46 A4L 138 # 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 A4L O27 C26 DOUB N N 1 A4L C26 C28 SING N N 2 A4L C26 N25 SING N N 3 A4L C28 H281 SING N N 4 A4L C28 H282 SING N N 5 A4L C28 H283 SING N N 6 A4L N25 C23 SING N N 7 A4L N25 H1 SING N N 8 A4L C23 C24 SING N N 9 A4L C23 C22 SING N N 10 A4L C23 H23 SING N N 11 A4L C24 N5 SING N N 12 A4L C24 O4 DOUB N N 13 A4L C22 C21 SING N N 14 A4L C22 H221 SING N N 15 A4L C22 H222 SING N N 16 A4L C21 C20 SING N N 17 A4L C21 H211 SING N N 18 A4L C21 H212 SING N N 19 A4L C20 C19 SING N N 20 A4L C20 H201 SING N N 21 A4L C20 H202 SING N N 22 A4L C19 N18 SING N N 23 A4L C19 H191 SING N N 24 A4L C19 H192 SING N N 25 A4L N18 C10 SING N N 26 A4L N18 H18 SING N N 27 A4L C10 C5 SING Y N 28 A4L C10 C9 DOUB Y N 29 A4L C5 C4 DOUB Y N 30 A4L C5 C6 SING Y N 31 A4L C4 C3 SING Y N 32 A4L C4 H4 SING N N 33 A4L C3 C2 DOUB Y N 34 A4L C3 H3 SING N N 35 A4L C2 CL15 SING N N 36 A4L C2 C1 SING Y N 37 A4L C9 C14 SING Y N 38 A4L C9 C8 SING Y N 39 A4L C14 C13 DOUB Y N 40 A4L C14 H14 SING N N 41 A4L C13 O16 SING N N 42 A4L C13 C12 SING Y N 43 A4L O16 C17 SING N N 44 A4L C17 H171 SING N N 45 A4L C17 H172 SING N N 46 A4L C17 H173 SING N N 47 A4L C12 C11 DOUB Y N 48 A4L C12 H12 SING N N 49 A4L C11 C8 SING Y N 50 A4L C11 H11 SING N N 51 A4L C8 N7 DOUB Y N 52 A4L N7 C6 SING Y N 53 A4L N7 HN7 SING N N 54 A4L C6 C1 DOUB Y N 55 A4L C1 H2 SING N N 56 A4L N1 C7 SING N N 57 A4L N1 HN11 SING N N 58 A4L N1 HN12 SING N N 59 A4L C7 C15 SING N N 60 A4L C7 H71 SING N N 61 A4L C7 H72 SING N N 62 A4L C15 C16 SING N N 63 A4L C15 H151 SING N N 64 A4L C15 H152 SING N N 65 A4L C16 C18 SING N N 66 A4L C16 H161 SING N N 67 A4L C16 H162 SING N N 68 A4L C18 C25 SING N N 69 A4L C18 H181 SING N N 70 A4L C18 H182 SING N N 71 A4L C25 N2 SING N N 72 A4L C25 C46 SING N N 73 A4L C25 H25 SING N N 74 A4L N2 N3 SING N N 75 A4L N2 HN2 SING N N 76 A4L N3 C27 SING N N 77 A4L N3 HN3 SING N N 78 A4L C27 C29 SING N N 79 A4L C27 C42 SING N N 80 A4L C27 H27 SING N N 81 A4L C29 O1 DOUB N N 82 A4L C29 N4 SING N N 83 A4L N4 C30 SING N N 84 A4L N4 HN4 SING N N 85 A4L C30 C31 SING N N 86 A4L C30 C38 SING N N 87 A4L C30 H30 SING N N 88 A4L C31 O2 DOUB N N 89 A4L C31 C32 SING N N 90 A4L C32 O3 DOUB N N 91 A4L C32 C33 SING N N 92 A4L C33 N5 SING N N 93 A4L C33 C34 SING N N 94 A4L C33 H33 SING N N 95 A4L N5 HN5 SING N N 96 A4L C34 C35 SING N N 97 A4L C34 H341 SING N N 98 A4L C34 H342 SING N N 99 A4L C35 C36 SING N N 100 A4L C35 H351 SING N N 101 A4L C35 H352 SING N N 102 A4L C36 C37 SING N N 103 A4L C36 H361 SING N N 104 A4L C36 H362 SING N N 105 A4L C37 N6 SING N N 106 A4L C37 H371 SING N N 107 A4L C37 H372 SING N N 108 A4L N6 HN61 SING N N 109 A4L N6 HN62 SING N N 110 A4L C38 C39 SING N N 111 A4L C38 H381 SING N N 112 A4L C38 H382 SING N N 113 A4L C39 C40 SING N N 114 A4L C39 H391 SING N N 115 A4L C39 H392 SING N N 116 A4L C40 C41 SING N N 117 A4L C40 H401 SING N N 118 A4L C40 H402 SING N N 119 A4L C41 N8 SING N N 120 A4L C41 H411 SING N N 121 A4L C41 H412 SING N N 122 A4L N8 HN81 SING N N 123 A4L N8 HN82 SING N N 124 A4L C42 C43 SING N N 125 A4L C42 H421 SING N N 126 A4L C42 H422 SING N N 127 A4L C43 C44 SING N N 128 A4L C43 H431 SING N N 129 A4L C43 H432 SING N N 130 A4L C44 C45 SING N N 131 A4L C44 H441 SING N N 132 A4L C44 H442 SING N N 133 A4L C45 N9 SING N N 134 A4L C45 H451 SING N N 135 A4L C45 H452 SING N N 136 A4L N9 HN91 SING N N 137 A4L N9 HN92 SING N N 138 A4L C46 O5 DOUB N N 139 A4L C46 HC46 SING N N 140 # 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 A4L SMILES ACDLabs 10.04 "O=CC(NNC(C(=O)NC(C(=O)C(=O)C(NC(=O)C(NC(=O)C)CCCCNc2c1cc(OC)ccc1[nH+]c3c2ccc(Cl)c3)CCCCN)CCCCN)CCCCN)CCCCN" A4L SMILES_CANONICAL CACTVS 3.341 "COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[C@@H](NC(C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O)c2c1" A4L SMILES CACTVS 3.341 "COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[CH](NC(C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O)c2c1" A4L SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@H](CCCCNc1c2ccc(cc2[nH+]c3c1cc(cc3)OC)Cl)C(=O)N[C@H](CCCCN)C(=O)C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NN[C@@H](CCCCN)C=O" A4L SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC(CCCCNc1c2ccc(cc2[nH+]c3c1cc(cc3)OC)Cl)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O" A4L InChI InChI 1.03 ;InChI=1S/C46H72ClN11O7/c1-30(60)53-39(16-7-12-26-52-42-34-20-18-31(47)27-41(34)54-36-21-19-33(65-2)28-35(36)42)45(63)55-37(14-4-9-23-49)43(61)44(62)38(15-5-10-24-50)56-46(64)40(17-6-11-25-51)58-57-32(29-59)13-3-8-22-48/h18-21,27-29,32,37-40,57-58H,3-17,22-26,48-51H2,1-2H3,(H,52,54)(H,53,60)(H,55,63)(H,56,64)/p+1/t32?,37?,38?,39-,40?/m1/s1 ; A4L InChIKey InChI 1.03 UBQMMWHASWFFFO-QDCRQMTFSA-O # 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 A4L "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-acetyl-N-[8-amino-4-({6-amino-2-[2-(5-amino-1-formylpentyl)hydrazino]hexanoyl}amino)-1-(4-aminobutyl)-2,3-dioxooctyl]-N~6~-(6-chloro-2-methoxyacridinium-9-yl)-D-lysinamide" A4L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-acetamido-6-[(6-chloro-2-methoxy-acridin-10-ium-9-yl)amino]-N-[(5R,8S)-1,12-diamino-8-[[(2S)-6-amino-2-[2-[(2S)-6-amino-1-oxo-hexan-2-yl]hydrazinyl]hexanoyl]amino]-6,7-dioxo-dodecan-5-yl]hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A4L "Create component" 2004-10-26 RCSB A4L "Modify descriptor" 2011-06-04 RCSB #