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                    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                        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 InChI            InChI                1.02b 
;InChI=1/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/fC46H73ClN11O7/h52-56H/q+1
;
A4L InChIKey         InChI                1.02b UBQMMWHASWFFFO-PDJZSIGZDK 
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 
# 
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 
# 
