data_A4C # _chem_comp.id A4C _chem_comp.name "9,9'-(HEXANE-1,6-DIYLDIIMINO)BIS{N-[2-(DIMETHYLAMINO)ETHYL]ACRIDINE-4-CARBOXAMIDE}" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C42 H50 N8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-17 _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 698.899 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A4C _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 2GB9 _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 A4C OD1 OD1 O 0 1 N N N 21.356 2.187 9.527 10.012 -0.066 0.216 OD1 A4C 1 A4C CD1 CD1 C 0 1 N N N 22.068 1.373 8.943 9.454 1.005 0.068 CD1 A4C 2 A4C ND1 ND1 N 0 1 N N N 23.189 0.895 9.493 10.115 2.151 0.328 ND1 A4C 3 A4C CD2 CD2 C 0 1 N N N 23.578 1.129 10.887 11.505 2.107 0.788 CD2 A4C 4 A4C CD3 CD3 C 0 1 N N N 24.122 2.556 11.043 12.015 3.532 1.008 CD3 A4C 5 A4C ND2 ND2 N 0 1 N N N 25.400 2.618 10.319 13.409 3.488 1.469 ND2 A4C 6 A4C CD8 CD8 C 0 1 N N N 25.951 3.974 10.405 14.234 3.186 0.292 CD8 A4C 7 A4C CD7 CD7 C 0 1 N N N 26.329 1.598 10.798 13.757 4.852 1.890 CD7 A4C 8 A4C C4 C4 C 0 1 Y N N 21.956 1.263 7.419 8.057 1.049 -0.394 C4 A4C 9 A4C C3 C3 C 0 1 Y N N 22.871 0.495 6.713 7.407 2.264 -0.567 C3 A4C 10 A4C C2 C2 C 0 1 Y N N 22.806 0.372 5.330 6.091 2.308 -1.002 C2 A4C 11 A4C C12 C12 C 0 1 Y N N 20.943 1.926 6.737 7.328 -0.188 -0.686 C12 A4C 12 A4C C11 C11 C 0 1 Y N N 20.860 1.813 5.356 5.980 -0.090 -1.123 C11 A4C 13 A4C C1 C1 C 0 1 Y N N 21.781 1.045 4.651 5.388 1.173 -1.275 C1 A4C 14 A4C N10 N10 N 0 1 Y N N 20.040 2.673 7.394 7.910 -1.369 -0.527 N10 A4C 15 A4C C14 C14 C 0 1 Y N N 19.059 3.317 6.761 7.267 -2.511 -0.780 C14 A4C 16 A4C C5 C5 C 0 1 Y N N 18.146 4.082 7.494 7.917 -3.748 -0.607 C5 A4C 17 A4C C6 C6 C 0 1 Y N N 17.122 4.755 6.843 7.252 -4.905 -0.867 C6 A4C 18 A4C C7 C7 C 0 1 Y N N 16.973 4.692 5.453 5.928 -4.891 -1.306 C7 A4C 19 A4C C13 C13 C 0 1 Y N N 18.924 3.244 5.382 5.920 -2.501 -1.226 C13 A4C 20 A4C C8 C8 C 0 1 Y N N 17.893 3.925 4.748 5.265 -3.716 -1.485 C8 A4C 21 A4C C9 C9 C 0 1 Y N N 19.842 2.477 4.665 5.258 -1.268 -1.403 C9 A4C 22 A4C N9 N9 N 0 1 N N N 19.802 2.342 3.349 3.952 -1.218 -1.835 N9 A4C 23 A4C CX1 CX1 C 0 1 N N N 20.165 3.434 2.420 3.116 -1.084 -0.635 CX1 A4C 24 A4C CX2 CX2 C 0 1 N N N 19.000 3.639 1.445 1.639 -1.150 -1.032 CX2 A4C 25 A4C CX3 CX3 C 0 1 N N N 19.192 4.811 0.488 0.768 -1.011 0.218 CX3 A4C 26 A4C OD2 OD2 O 0 1 N N N 15.844 2.187 -9.527 -10.048 -0.149 -0.087 OD2 A4C 27 A4C CD4 CD4 C 0 1 N N N 15.132 1.373 -8.943 -9.562 0.958 0.046 CD4 A4C 28 A4C ND3 ND3 N 0 1 N N N 14.011 0.895 -9.493 -10.303 2.054 -0.209 ND3 A4C 29 A4C CD5 CD5 C 0 1 N N N 13.622 1.129 -10.887 -11.694 1.912 -0.647 CD5 A4C 30 A4C CD6 CD6 C 0 1 N N N 13.078 2.556 -11.043 -12.303 3.298 -0.867 CD6 A4C 31 A4C ND4 ND4 N 0 1 N N N 11.800 2.618 -10.319 -13.698 3.156 -1.306 ND4 A4C 32 A4C CD0 CD0 C 0 1 N N N 11.249 3.974 -10.405 -14.293 4.498 -1.263 CD0 A4C 33 A4C CD9 CD9 C 0 1 N N N 10.871 1.598 -10.798 -13.657 2.757 -2.719 CD9 A4C 34 A4C C25 C25 C 0 1 Y N N 15.244 1.263 -7.419 -8.164 1.100 0.486 C25 A4C 35 A4C C26 C26 C 0 1 Y N N 14.329 0.495 -6.713 -7.596 2.358 0.642 C26 A4C 36 A4C C15 C15 C 0 1 Y N N 14.394 0.372 -5.330 -6.279 2.495 1.056 C15 A4C 37 A4C C27 C27 C 0 1 Y N N 16.257 1.926 -6.737 -7.346 -0.083 0.768 C27 A4C 38 A4C C16 C16 C 0 1 Y N N 16.340 1.813 -5.356 -6.005 0.111 1.193 C16 A4C 39 A4C C17 C17 C 0 1 Y N N 15.419 1.045 -4.651 -5.497 1.412 1.324 C17 A4C 40 A4C N12 N12 N 0 1 Y N N 17.160 2.673 -7.394 -7.849 -1.302 0.631 N12 A4C 41 A4C C18 C18 C 0 1 Y N N 18.141 3.317 -6.761 -7.126 -2.395 0.881 C18 A4C 42 A4C C19 C19 C 0 1 Y N N 19.054 4.082 -7.494 -7.692 -3.676 0.726 C19 A4C 43 A4C C20 C20 C 0 1 Y N N 20.078 4.755 -6.843 -6.944 -4.782 0.984 C20 A4C 44 A4C C21 C21 C 0 1 Y N N 20.227 4.692 -5.453 -5.618 -4.674 1.400 C21 A4C 45 A4C C22 C22 C 0 1 Y N N 18.276 3.244 -5.382 -5.776 -2.289 1.306 C22 A4C 46 A4C C23 C23 C 0 1 Y N N 19.307 3.925 -4.748 -5.035 -3.455 1.562 C23 A4C 47 A4C C24 C24 C 0 1 Y N N 17.358 2.477 -4.665 -5.198 -1.013 1.464 C24 A4C 48 A4C N11 N11 N 0 1 N N N 17.398 2.342 -3.349 -3.892 -0.870 1.874 N11 A4C 49 A4C CX4 CX4 C 0 1 N N N 17.035 3.434 -2.420 -3.055 -1.003 0.674 CX4 A4C 50 A4C CX5 CX5 C 0 1 N N N 18.200 3.639 -1.445 -1.579 -0.937 1.071 CX5 A4C 51 A4C CX6 CX6 C 0 1 N N N 18.008 4.811 -0.488 -0.708 -1.077 -0.179 CX6 A4C 52 A4C HND1 HND1 H 0 0 N N N 23.798 0.346 8.920 9.670 3.004 0.210 HND1 A4C 53 A4C HD21 1HD2 H 0 0 N N N 24.360 0.409 11.172 12.121 1.612 0.037 HD21 A4C 54 A4C HD22 2HD2 H 0 0 N N N 22.700 1.000 11.537 11.560 1.553 1.725 HD22 A4C 55 A4C HD31 1HD3 H 0 0 N N N 24.265 2.803 12.105 11.399 4.027 1.759 HD31 A4C 56 A4C HD32 2HD3 H 0 0 N N N 23.411 3.282 10.622 11.960 4.086 0.071 HD32 A4C 57 A4C HD81 1HD8 H 0 0 N N N 25.256 4.683 9.930 14.010 2.179 -0.060 HD81 A4C 58 A4C HD82 2HD8 H 0 0 N N N 26.921 4.009 9.888 14.015 3.904 -0.499 HD82 A4C 59 A4C HD83 3HD8 H 0 0 N N N 26.089 4.248 11.461 15.288 3.252 0.560 HD83 A4C 60 A4C HD71 1HD7 H 0 0 N N N 25.869 1.045 11.630 13.650 5.532 1.046 HD71 A4C 61 A4C HD72 2HD7 H 0 0 N N N 27.255 2.080 11.145 13.092 5.164 2.695 HD72 A4C 62 A4C HD73 3HD7 H 0 0 N N N 26.563 0.901 9.980 14.789 4.870 2.243 HD73 A4C 63 A4C H3 H3 H 0 1 N N N 23.653 -0.020 7.251 7.932 3.185 -0.360 H3 A4C 64 A4C H2 H2 H 0 1 N N N 23.527 -0.227 4.793 5.610 3.267 -1.128 H2 A4C 65 A4C H1 H1 H 0 1 N N N 21.706 0.967 3.576 4.365 1.246 -1.612 H1 A4C 66 A4C H5 H5 H 0 1 N N N 18.238 4.149 8.568 8.942 -3.778 -0.268 H5 A4C 67 A4C H6 H6 H 0 1 N N N 16.424 5.341 7.422 7.756 -5.850 -0.732 H6 A4C 68 A4C H7 H7 H 0 1 N N N 16.176 5.218 4.949 5.423 -5.825 -1.505 H7 A4C 69 A4C H8 H8 H 0 1 N N N 17.803 3.856 3.674 4.240 -3.719 -1.825 H8 A4C 70 A4C HN9 HN9 H 0 1 N N N 20.437 1.598 3.142 3.852 -0.359 -2.355 HN9 A4C 71 A4C HX11 1HX1 H 0 0 N N N 21.081 3.175 1.868 3.342 -1.895 0.058 HX11 A4C 72 A4C HX12 2HX1 H 0 0 N N N 20.349 4.360 2.984 3.320 -0.127 -0.154 HX12 A4C 73 A4C HX21 1HX2 H 0 0 N N N 18.109 3.862 2.051 1.413 -0.339 -1.724 HX21 A4C 74 A4C HX22 2HX2 H 0 0 N N N 18.894 2.724 0.844 1.435 -2.106 -1.513 HX22 A4C 75 A4C HX31 1HX3 H 0 0 N N N 20.142 4.712 -0.058 0.995 -1.821 0.911 HX31 A4C 76 A4C HX32 2HX3 H 0 0 N N N 19.220 5.757 1.049 0.973 -0.054 0.699 HX32 A4C 77 A4C HND3 HND3 H 0 0 N N N 13.402 0.346 -8.920 -9.916 2.937 -0.103 HND3 A4C 78 A4C HD51 1HD5 H 0 0 N N N 12.840 0.409 -11.172 -11.725 1.350 -1.580 HD51 A4C 79 A4C HD52 2HD5 H 0 0 N N N 14.500 1.000 -11.537 -12.263 1.382 0.116 HD52 A4C 80 A4C HD61 1HD6 H 0 0 N N N 12.935 2.803 -12.105 -12.272 3.861 0.066 HD61 A4C 81 A4C HD62 2HD6 H 0 0 N N N 13.789 3.282 -10.622 -11.734 3.829 -1.630 HD62 A4C 82 A4C HD01 1HD0 H 0 0 N N N 10.279 3.943 -10.922 -13.742 5.161 -1.930 HD01 A4C 83 A4C HD02 2HD0 H 0 0 N N N 11.944 4.617 -10.965 -15.334 4.445 -1.582 HD02 A4C 84 A4C HD03 3HD0 H 0 0 N N N 11.111 4.379 -9.392 -14.245 4.885 -0.245 HD03 A4C 85 A4C HD91 1HD9 H 0 0 N N N 9.945 1.639 -10.206 -14.674 2.638 -3.093 HD91 A4C 86 A4C HD92 2HD9 H 0 0 N N N 11.331 0.604 -10.692 -13.144 3.525 -3.299 HD92 A4C 87 A4C HD93 3HD9 H 0 0 N N N 10.637 1.782 -11.857 -13.122 1.812 -2.814 HD93 A4C 88 A4C H26 H26 H 0 1 N N N 13.547 -0.020 -7.251 -8.186 3.240 0.438 H26 A4C 89 A4C H15 H15 H 0 1 N N N 13.673 -0.227 -4.793 -5.863 3.485 1.169 H15 A4C 90 A4C H17 H17 H 0 1 N N N 15.494 0.967 -3.576 -4.476 1.558 1.644 H17 A4C 91 A4C H19 H19 H 0 1 N N N 18.962 4.149 -8.568 -8.717 -3.779 0.403 H19 A4C 92 A4C H20 H20 H 0 1 N N N 20.776 5.341 -7.422 -7.384 -5.761 0.863 H20 A4C 93 A4C H21 H21 H 0 1 N N N 21.024 5.218 -4.949 -5.046 -5.569 1.597 H21 A4C 94 A4C H23 H23 H 0 1 N N N 19.397 3.856 -3.674 -4.007 -3.383 1.885 H23 A4C 95 A4C HN11 HN11 H 0 0 N N N 16.763 1.598 -3.142 -3.684 -1.663 2.462 HN11 A4C 96 A4C HX41 1HX4 H 0 0 N N N 16.119 3.175 -1.868 -3.281 -0.193 -0.019 HX41 A4C 97 A4C HX42 2HX4 H 0 0 N N N 16.851 4.360 -2.984 -3.260 -1.960 0.193 HX42 A4C 98 A4C HX51 1HX5 H 0 0 N N N 19.091 3.862 -2.051 -1.353 -1.748 1.764 HX51 A4C 99 A4C HX52 2HX5 H 0 0 N N N 18.306 2.724 -0.844 -1.374 0.019 1.552 HX52 A4C 100 A4C HX61 1HX6 H 0 0 N N N 17.966 5.760 -1.043 -0.934 -0.266 -0.872 HX61 A4C 101 A4C HX62 2HX6 H 0 0 N N N 17.063 4.698 0.064 -0.912 -2.033 -0.660 HX62 A4C 102 # 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 A4C OD1 CD1 DOUB N N 1 A4C CD1 ND1 SING N N 2 A4C CD1 C4 SING N N 3 A4C ND1 CD2 SING N N 4 A4C ND1 HND1 SING N N 5 A4C CD2 CD3 SING N N 6 A4C CD2 HD21 SING N N 7 A4C CD2 HD22 SING N N 8 A4C CD3 ND2 SING N N 9 A4C CD3 HD31 SING N N 10 A4C CD3 HD32 SING N N 11 A4C ND2 CD8 SING N N 12 A4C ND2 CD7 SING N N 13 A4C CD8 HD81 SING N N 14 A4C CD8 HD82 SING N N 15 A4C CD8 HD83 SING N N 16 A4C CD7 HD71 SING N N 17 A4C CD7 HD72 SING N N 18 A4C CD7 HD73 SING N N 19 A4C C4 C3 DOUB Y N 20 A4C C4 C12 SING Y N 21 A4C C3 C2 SING Y N 22 A4C C3 H3 SING N N 23 A4C C2 C1 DOUB Y N 24 A4C C2 H2 SING N N 25 A4C C12 C11 SING Y N 26 A4C C12 N10 DOUB Y N 27 A4C C11 C1 SING Y N 28 A4C C11 C9 DOUB Y N 29 A4C C1 H1 SING N N 30 A4C N10 C14 SING Y N 31 A4C C14 C5 DOUB Y N 32 A4C C14 C13 SING Y N 33 A4C C5 C6 SING Y N 34 A4C C5 H5 SING N N 35 A4C C6 C7 DOUB Y N 36 A4C C6 H6 SING N N 37 A4C C7 C8 SING Y N 38 A4C C7 H7 SING N N 39 A4C C13 C8 DOUB Y N 40 A4C C13 C9 SING Y N 41 A4C C8 H8 SING N N 42 A4C C9 N9 SING N N 43 A4C N9 CX1 SING N N 44 A4C N9 HN9 SING N N 45 A4C CX1 CX2 SING N N 46 A4C CX1 HX11 SING N N 47 A4C CX1 HX12 SING N N 48 A4C CX2 CX3 SING N N 49 A4C CX2 HX21 SING N N 50 A4C CX2 HX22 SING N N 51 A4C CX3 CX6 SING N N 52 A4C CX3 HX31 SING N N 53 A4C CX3 HX32 SING N N 54 A4C OD2 CD4 DOUB N N 55 A4C CD4 ND3 SING N N 56 A4C CD4 C25 SING N N 57 A4C ND3 CD5 SING N N 58 A4C ND3 HND3 SING N N 59 A4C CD5 CD6 SING N N 60 A4C CD5 HD51 SING N N 61 A4C CD5 HD52 SING N N 62 A4C CD6 ND4 SING N N 63 A4C CD6 HD61 SING N N 64 A4C CD6 HD62 SING N N 65 A4C ND4 CD0 SING N N 66 A4C ND4 CD9 SING N N 67 A4C CD0 HD01 SING N N 68 A4C CD0 HD02 SING N N 69 A4C CD0 HD03 SING N N 70 A4C CD9 HD91 SING N N 71 A4C CD9 HD92 SING N N 72 A4C CD9 HD93 SING N N 73 A4C C25 C26 SING Y N 74 A4C C25 C27 DOUB Y N 75 A4C C26 C15 DOUB Y N 76 A4C C26 H26 SING N N 77 A4C C15 C17 SING Y N 78 A4C C15 H15 SING N N 79 A4C C27 C16 SING Y N 80 A4C C27 N12 SING Y N 81 A4C C16 C17 DOUB Y N 82 A4C C16 C24 SING Y N 83 A4C C17 H17 SING N N 84 A4C N12 C18 DOUB Y N 85 A4C C18 C19 SING Y N 86 A4C C18 C22 SING Y N 87 A4C C19 C20 DOUB Y N 88 A4C C19 H19 SING N N 89 A4C C20 C21 SING Y N 90 A4C C20 H20 SING N N 91 A4C C21 C23 DOUB Y N 92 A4C C21 H21 SING N N 93 A4C C22 C23 SING Y N 94 A4C C22 C24 DOUB Y N 95 A4C C23 H23 SING N N 96 A4C C24 N11 SING N N 97 A4C N11 CX4 SING N N 98 A4C N11 HN11 SING N N 99 A4C CX4 CX5 SING N N 100 A4C CX4 HX41 SING N N 101 A4C CX4 HX42 SING N N 102 A4C CX5 CX6 SING N N 103 A4C CX5 HX51 SING N N 104 A4C CX5 HX52 SING N N 105 A4C CX6 HX61 SING N N 106 A4C CX6 HX62 SING N N 107 # 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 A4C SMILES ACDLabs 10.04 "O=C(NCCN(C)C)c3c2nc1c(cccc1)c(c2ccc3)NCCCCCCNc4c6c(nc5c4cccc5C(=O)NCCN(C)C)cccc6" A4C SMILES_CANONICAL CACTVS 3.341 "CN(C)CCNC(=O)c1cccc2c(NCCCCCCNc3c4ccccc4nc5c(cccc35)C(=O)NCCN(C)C)c6ccccc6nc12" A4C SMILES CACTVS 3.341 "CN(C)CCNC(=O)c1cccc2c(NCCCCCCNc3c4ccccc4nc5c(cccc35)C(=O)NCCN(C)C)c6ccccc6nc12" A4C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2NCCCCCCNc4c5ccccc5nc6c4cccc6C(=O)NCCN(C)C" A4C SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CCNC(=O)c1cccc2c1nc3ccccc3c2NCCCCCCNc4c5ccccc5nc6c4cccc6C(=O)NCCN(C)C" A4C InChI InChI 1.03 ;InChI=1S/C42H50N8O2/c1-49(2)27-25-45-41(51)33-19-13-17-31-37(29-15-7-9-21-35(29)47-39(31)33)43-23-11-5-6-12-24-44-38-30-16-8-10-22-36(30)48-40-32(38)18-14-20-34(40)42(52)46-26-28-50(3)4/h7-10,13-22H,5-6,11-12,23-28H2,1-4H3,(H,43,47)(H,44,48)(H,45,51)(H,46,52) ; A4C InChIKey InChI 1.03 ATHNVLFOCKEETH-UHFFFAOYSA-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 A4C "SYSTEMATIC NAME" ACDLabs 10.04 "9,9'-(hexane-1,6-diyldiimino)bis{N-[2-(dimethylamino)ethyl]acridine-4-carboxamide}" A4C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(2-dimethylaminoethyl)-9-[6-[[4-(2-dimethylaminoethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A4C "Create component" 2006-04-17 RCSB A4C "Modify descriptor" 2011-06-04 RCSB #