data_0DX # _chem_comp.id 0DX _chem_comp.name "4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H66 N10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-19 _chem_comp.pdbx_modified_date 2012-12-28 _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 831.058 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0DX _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3UYH _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 0DX CAA CAA C 0 1 N N N -10.032 -18.655 16.565 12.278 -3.182 0.481 CAA 0DX 1 0DX CAB CAB C 0 1 N N N -25.883 -10.244 -0.876 -12.039 3.906 1.066 CAB 0DX 2 0DX OAE OAE O 0 1 N N N -16.581 -10.009 6.400 -0.001 3.856 -1.529 OAE 0DX 3 0DX OAF OAF O 0 1 N N N -18.762 -17.278 9.381 -0.040 -3.982 1.267 OAF 0DX 4 0DX OAG OAG O 0 1 N N N -14.343 -12.081 9.571 3.704 1.441 -1.190 OAG 0DX 5 0DX OAH OAH O 0 1 N N N -21.101 -15.211 6.186 -3.739 -1.552 0.966 OAH 0DX 6 0DX CAI CAI C 0 1 Y N N -18.462 -11.975 6.160 -1.664 1.804 -0.537 CAI 0DX 7 0DX CAJ CAJ C 0 1 Y N N -16.929 -15.295 9.568 1.625 -1.925 0.287 CAJ 0DX 8 0DX CAK CAK C 0 1 N N N -13.812 -14.775 12.536 5.925 -2.066 -0.151 CAK 0DX 9 0DX CAL CAL C 0 1 N N N -21.876 -11.276 4.087 -5.958 1.960 -0.054 CAL 0DX 10 0DX CAM CAM C 0 1 N N N -15.066 -8.529 8.102 3.113 4.649 -0.739 CAM 0DX 11 0DX CAN CAN C 0 1 N N N -21.981 -17.670 7.053 -3.153 -4.769 0.473 CAN 0DX 12 0DX CAO CAO C 0 1 N N N -15.028 -15.062 11.647 4.425 -2.180 0.129 CAO 0DX 13 0DX CAP CAP C 0 1 N N N -20.490 -11.907 4.261 -4.461 2.068 -0.351 CAP 0DX 14 0DX CAQ CAQ C 0 1 N N N -13.837 -15.834 13.653 6.633 -3.328 0.344 CAQ 0DX 15 0DX CAR CAR C 0 1 N N N -22.895 -12.270 3.484 -6.668 3.224 -0.544 CAR 0DX 16 0DX CAS CAS C 0 1 N N N -14.181 -7.534 8.869 3.928 5.823 -1.285 CAS 0DX 17 0DX CAT CAT C 0 1 N N N -22.475 -19.122 7.232 -3.969 -5.945 1.014 CAT 0DX 18 0DX CAU CAU C 0 1 N N N -10.618 -17.678 14.438 10.233 -4.365 -0.051 CAU 0DX 19 0DX CAV CAV C 0 1 N N N -11.519 -16.772 16.458 10.158 -2.011 0.509 CAV 0DX 20 0DX CAW CAW C 0 1 N N N -25.860 -11.491 1.219 -9.854 2.931 1.443 CAW 0DX 21 0DX CAX CAX C 0 1 N N N -23.916 -10.052 0.511 -10.350 4.009 -0.667 CAX 0DX 22 0DX CAY CAY C 0 1 N N N -16.985 -5.192 9.888 5.858 8.472 0.573 CAY 0DX 23 0DX CAZ CAZ C 0 1 N N N -14.835 -4.070 10.323 3.765 8.131 1.687 CAZ 0DX 24 0DX CBA CBA C 0 1 N N N -21.448 -21.466 4.430 -5.898 -8.585 -0.857 CBA 0DX 25 0DX CBB CBB C 0 1 N N N -21.357 -22.661 6.542 -3.804 -8.240 -1.968 CBB 0DX 26 0DX CBC CBC C 0 1 N N N -11.708 -16.986 13.591 8.753 -4.499 0.316 CBC 0DX 27 0DX CBD CBD C 0 1 N N N -12.765 -16.224 15.752 8.679 -2.145 0.876 CBD 0DX 28 0DX CBE CBE C 0 1 N N N -25.149 -11.759 2.562 -8.357 3.121 1.188 CBE 0DX 29 0DX CBF CBF C 0 1 N N N -23.255 -10.365 1.860 -8.853 4.198 -0.922 CBF 0DX 30 0DX CBG CBG C 0 1 N N N -16.219 -6.499 9.789 5.364 7.660 -0.628 CBG 0DX 31 0DX CBH CBH C 0 1 N N N -14.097 -5.404 10.061 3.250 7.315 0.498 CBH 0DX 32 0DX CBI CBI C 0 1 N N N -21.992 -20.222 5.145 -5.405 -7.778 0.347 CBI 0DX 33 0DX CBJ CBJ C 0 1 N N N -21.873 -21.420 7.305 -3.290 -7.430 -0.775 CBJ 0DX 34 0DX CBK CBK C 0 1 N N N -14.447 -9.942 8.096 2.636 3.775 -1.900 CBK 0DX 35 0DX CBL CBL C 0 1 N N N -20.766 -17.506 7.944 -2.677 -3.900 1.639 CBL 0DX 36 0DX NBM NBM N 0 1 N N N -15.012 -14.242 10.433 3.746 -0.971 -0.345 NBM 0DX 37 0DX NBN NBN N 0 1 N N N -20.421 -12.989 5.283 -3.782 0.858 0.119 NBN 0DX 38 0DX CBO CBO C 0 1 Y N N -16.027 -14.252 9.597 2.375 -0.844 -0.199 CBO 0DX 39 0DX CBP CBP C 0 1 Y N N -19.378 -13.029 6.124 -2.413 0.726 -0.042 CBP 0DX 40 0DX CBQ CBQ C 0 1 N N N -16.475 -10.984 7.127 0.525 2.803 -1.229 CBQ 0DX 41 0DX CBR CBR C 0 1 N N N -18.883 -16.298 8.638 -0.565 -2.926 0.973 CBR 0DX 42 0DX CBS CBS C 0 1 N N N -15.287 -12.092 8.795 2.499 1.515 -1.048 CBS 0DX 43 0DX CBT CBT C 0 1 N N N -20.131 -15.227 6.950 -2.536 -1.631 0.812 CBT 0DX 44 0DX CBU CBU C 0 1 Y N N -17.399 -12.023 7.048 -0.295 1.694 -0.706 CBU 0DX 45 0DX CBV CBV C 0 1 Y N N -17.986 -15.249 8.682 0.256 -1.816 0.455 CBV 0DX 46 0DX CBW CBW C 0 1 Y N N -16.170 -13.165 8.755 1.751 0.358 -0.536 CBW 0DX 47 0DX CBX CBX C 0 1 Y N N -19.241 -14.134 6.970 -1.789 -0.477 0.291 CBX 0DX 48 0DX CBY CBY C 0 1 Y N N -17.241 -13.129 7.870 0.353 0.481 -0.368 CBY 0DX 49 0DX CBZ CBZ C 0 1 Y N N -18.160 -14.165 7.843 -0.391 -0.600 0.123 CBZ 0DX 50 0DX NCA NCA N 0 1 N N N -11.097 -18.013 15.792 10.838 -3.292 0.750 NCA 0DX 51 0DX NCB NCB N 0 1 N N N -25.387 -10.259 0.520 -10.601 4.010 0.781 NCB 0DX 52 0DX OCC OCC O 0 1 N N N -16.233 -4.281 10.718 4.738 9.073 1.228 OCC 0DX 53 0DX OCD OCD O 0 1 N N N -21.848 -22.659 5.156 -4.777 -9.184 -1.514 OCD 0DX 54 0DX NCE NCE N 0 1 N N N -12.527 -15.965 14.312 8.073 -3.219 0.075 NCE 0DX 55 0DX NCF NCF N 0 1 N N N -23.686 -11.696 2.360 -8.105 3.120 -0.260 NCF 0DX 56 0DX NCG NCG N 0 1 N N N -14.896 -6.272 9.165 4.386 6.662 -0.170 NCG 0DX 57 0DX NCH NCH N 0 1 N N N -21.630 -20.149 6.579 -4.426 -6.780 -0.106 NCH 0DX 58 0DX NCI NCI N 0 1 N N N -15.445 -11.036 7.993 1.855 2.651 -1.377 NCI 0DX 59 0DX NCJ NCJ N 0 1 N N N -19.917 -16.282 7.792 -1.895 -2.774 1.121 NCJ 0DX 60 0DX HAA HAA H 0 1 N N N -10.404 -18.898 17.571 12.435 -2.961 -0.574 HAA 0DX 61 0DX HAAA HAAA H 0 0 N N N -9.716 -19.579 16.058 12.701 -2.381 1.087 HAAA 0DX 62 0DX HAAB HAAB H 0 0 N N N -9.175 -17.970 16.647 12.767 -4.124 0.732 HAAB 0DX 63 0DX HAB HAB H 0 1 N N N -25.529 -9.333 -1.382 -12.427 2.978 0.644 HAB 0DX 64 0DX HABA HABA H 0 0 N N N -25.505 -11.129 -1.409 -12.197 3.908 2.144 HABA 0DX 65 0DX HABB HABB H 0 0 N N N -26.983 -10.259 -0.874 -12.560 4.753 0.620 HABB 0DX 66 0DX HAI HAI H 0 1 N N N -18.581 -11.128 5.500 -2.161 2.727 -0.794 HAI 0DX 67 0DX HAJ HAJ H 0 1 N N N -16.809 -16.139 10.232 2.122 -2.849 0.542 HAJ 0DX 68 0DX HAK HAK H 0 1 N N N -12.884 -14.859 11.951 6.087 -1.955 -1.223 HAK 0DX 69 0DX HAKA HAKA H 0 0 N N N -13.884 -13.765 12.966 6.326 -1.196 0.369 HAKA 0DX 70 0DX HAL HAL H 0 1 N N N -21.789 -10.407 3.418 -6.369 1.091 -0.568 HAL 0DX 71 0DX HALA HALA H 0 0 N N N -22.242 -10.946 5.071 -6.109 1.852 1.020 HALA 0DX 72 0DX HAM HAM H 0 1 N N N -15.178 -8.183 7.064 3.734 4.056 -0.068 HAM 0DX 73 0DX HAMA HAMA H 0 0 N N N -16.055 -8.573 8.582 2.249 5.030 -0.193 HAMA 0DX 74 0DX HAN HAN H 0 1 N N N -21.707 -17.490 6.003 -2.289 -5.148 -0.074 HAN 0DX 75 0DX HANA HANA H 0 0 N N N -22.768 -16.963 7.353 -3.773 -4.173 -0.196 HANA 0DX 76 0DX HAO HAO H 0 1 N N N -15.019 -16.124 11.361 4.023 -3.049 -0.391 HAO 0DX 77 0DX HAOA HAOA H 0 0 N N N -15.945 -14.843 12.214 4.263 -2.291 1.201 HAOA 0DX 78 0DX HAP HAP H 0 1 N N N -20.182 -12.330 3.293 -4.310 2.176 -1.425 HAP 0DX 79 0DX HAPA HAPA H 0 0 N N N -19.787 -11.114 4.554 -4.051 2.938 0.163 HAPA 0DX 80 0DX HAQ HAQ H 0 1 N N N -14.586 -15.542 14.404 6.471 -3.439 1.416 HAQ 0DX 81 0DX HAQA HAQA H 0 0 N N N -14.115 -16.805 13.217 6.232 -4.198 -0.176 HAQA 0DX 82 0DX HAR HAR H 0 1 N N N -22.347 -13.148 3.112 -6.258 4.093 -0.030 HAR 0DX 83 0DX HARA HARA H 0 0 N N N -23.591 -12.581 4.277 -6.517 3.332 -1.618 HARA 0DX 84 0DX HAS HAS H 0 1 N N N -13.867 -7.995 9.817 4.792 5.442 -1.831 HAS 0DX 85 0DX HASA HASA H 0 0 N N N -13.294 -7.305 8.261 3.307 6.416 -1.956 HASA 0DX 86 0DX HAT HAT H 0 1 N N N -22.510 -19.342 8.309 -3.349 -6.541 1.682 HAT 0DX 87 0DX HATA HATA H 0 0 N N N -23.488 -19.193 6.810 -4.833 -5.566 1.560 HATA 0DX 88 0DX HAU HAU H 0 1 N N N -10.310 -18.605 13.931 10.745 -5.305 0.155 HAU 0DX 89 0DX HAUA HAUA H 0 0 N N N -9.754 -17.003 14.524 10.325 -4.125 -1.110 HAUA 0DX 90 0DX HAV HAV H 0 1 N N N -10.708 -16.030 16.404 10.250 -1.744 -0.544 HAV 0DX 91 0DX HAVA HAVA H 0 0 N N N -11.755 -16.981 17.512 10.616 -1.235 1.122 HAVA 0DX 92 0DX HAW HAW H 0 1 N N N -26.938 -11.387 1.412 -10.172 1.969 1.042 HAW 0DX 93 0DX HAWA HAWA H 0 0 N N N -25.687 -12.353 0.557 -10.047 2.960 2.516 HAWA 0DX 94 0DX HAX HAX H 0 1 N N N -23.475 -10.707 -0.255 -10.904 4.824 -1.132 HAX 0DX 95 0DX HAXA HAXA H 0 0 N N N -23.712 -9.001 0.257 -10.674 3.059 -1.092 HAXA 0DX 96 0DX HAY HAY H 0 1 N N N -17.113 -4.760 8.884 6.376 7.813 1.269 HAY 0DX 97 0DX HAYA HAYA H 0 0 N N N -17.972 -5.374 10.337 6.540 9.249 0.231 HAYA 0DX 98 0DX HAZ HAZ H 0 1 N N N -14.316 -3.530 11.129 2.934 8.662 2.151 HAZ 0DX 99 0DX HAZA HAZA H 0 0 N N N -14.813 -3.466 9.404 4.222 7.463 2.417 HAZA 0DX 100 0DX HBA HBA H 0 1 N N N -21.852 -21.507 3.408 -6.581 -9.364 -0.519 HBA 0DX 101 0DX HBAA HBAA H 0 0 N N N -20.350 -21.414 4.388 -6.415 -7.923 -1.551 HBAA 0DX 102 0DX HBB HBB H 0 1 N N N -21.711 -23.570 7.050 -4.260 -7.568 -2.695 HBB 0DX 103 0DX HBBA HBBA H 0 0 N N N -20.257 -22.650 6.536 -2.973 -8.769 -2.434 HBBA 0DX 104 0DX HBC HBC H 0 1 N N N -11.214 -16.488 12.743 8.295 -5.275 -0.297 HBC 0DX 105 0DX HBCA HBCA H 0 0 N N N -12.389 -17.763 13.214 8.662 -4.766 1.369 HBCA 0DX 106 0DX HBD HBD H 0 1 N N N -13.579 -16.958 15.850 8.587 -2.386 1.935 HBD 0DX 107 0DX HBDA HBDA H 0 0 N N N -13.061 -15.282 16.237 8.167 -1.205 0.670 HBDA 0DX 108 0DX HBE HBE H 0 1 N N N -25.452 -10.998 3.297 -8.033 4.070 1.613 HBE 0DX 109 0DX HBEA HBEA H 0 0 N N N -25.426 -12.757 2.932 -7.803 2.306 1.654 HBEA 0DX 110 0DX HBF HBF H 0 1 N N N -22.162 -10.363 1.736 -8.660 4.169 -1.994 HBF 0DX 111 0DX HBFA HBFA H 0 0 N N N -23.543 -9.594 2.590 -8.534 5.161 -0.521 HBFA 0DX 112 0DX HBG HBG H 0 1 N N N -16.078 -6.915 10.798 4.893 8.327 -1.350 HBG 0DX 113 0DX HBGA HBGA H 0 0 N N N -16.792 -7.210 9.176 6.208 7.154 -1.097 HBGA 0DX 114 0DX HBH HBH H 0 1 N N N -13.126 -5.194 9.590 2.551 6.558 0.851 HBH 0DX 115 0DX HBHA HBHA H 0 0 N N N -13.936 -5.922 11.018 2.745 7.977 -0.205 HBHA 0DX 116 0DX HBI HBI H 0 1 N N N -21.592 -19.330 4.641 -6.249 -7.273 0.817 HBI 0DX 117 0DX HBIA HBIA H 0 0 N N N -23.089 -20.228 5.064 -4.935 -8.449 1.067 HBIA 0DX 118 0DX HBJ HBJ H 0 1 N N N -22.956 -21.531 7.463 -2.786 -8.095 -0.074 HBJ 0DX 119 0DX HBJA HBJA H 0 0 N N N -21.363 -21.370 8.278 -2.590 -6.672 -1.125 HBJA 0DX 120 0DX HBK HBK H 0 1 N N N -13.762 -10.016 7.238 2.015 4.368 -2.571 HBK 0DX 121 0DX HBKA HBKA H 0 0 N N N -13.881 -10.076 9.030 3.500 3.394 -2.446 HBKA 0DX 122 0DX HBL HBL H 0 1 N N N -21.124 -17.524 8.984 -3.541 -3.521 2.185 HBL 0DX 123 0DX HBLA HBLA H 0 0 N N N -20.115 -18.375 7.765 -2.057 -4.496 2.307 HBLA 0DX 124 0DX HNBM HNBM H 0 0 N N N -14.898 -13.294 10.731 4.258 -0.259 -0.761 HNBM 0DX 125 0DX HNBN HNBN H 0 0 N N N -21.246 -12.914 5.844 -4.291 0.149 0.542 HNBN 0DX 126 # 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 0DX NCA CAA SING N N 1 0DX CAA HAA SING N N 2 0DX CAA HAAA SING N N 3 0DX CAA HAAB SING N N 4 0DX CAB NCB SING N N 5 0DX CAB HAB SING N N 6 0DX CAB HABA SING N N 7 0DX CAB HABB SING N N 8 0DX OAE CBQ DOUB N N 9 0DX CBR OAF DOUB N N 10 0DX CBS OAG DOUB N N 11 0DX OAH CBT DOUB N N 12 0DX CBP CAI DOUB Y N 13 0DX CAI CBU SING Y N 14 0DX CAI HAI SING N N 15 0DX CBV CAJ DOUB Y N 16 0DX CAJ CBO SING Y N 17 0DX CAJ HAJ SING N N 18 0DX CAO CAK SING N N 19 0DX CAK CAQ SING N N 20 0DX CAK HAK SING N N 21 0DX CAK HAKA SING N N 22 0DX CAR CAL SING N N 23 0DX CAL CAP SING N N 24 0DX CAL HAL SING N N 25 0DX CAL HALA SING N N 26 0DX CBK CAM SING N N 27 0DX CAM CAS SING N N 28 0DX CAM HAM SING N N 29 0DX CAM HAMA SING N N 30 0DX CAN CAT SING N N 31 0DX CAN CBL SING N N 32 0DX CAN HAN SING N N 33 0DX CAN HANA SING N N 34 0DX NBM CAO SING N N 35 0DX CAO HAO SING N N 36 0DX CAO HAOA SING N N 37 0DX CAP NBN SING N N 38 0DX CAP HAP SING N N 39 0DX CAP HAPA SING N N 40 0DX CAQ NCE SING N N 41 0DX CAQ HAQ SING N N 42 0DX CAQ HAQA SING N N 43 0DX NCF CAR SING N N 44 0DX CAR HAR SING N N 45 0DX CAR HARA SING N N 46 0DX CAS NCG SING N N 47 0DX CAS HAS SING N N 48 0DX CAS HASA SING N N 49 0DX NCH CAT SING N N 50 0DX CAT HAT SING N N 51 0DX CAT HATA SING N N 52 0DX CBC CAU SING N N 53 0DX CAU NCA SING N N 54 0DX CAU HAU SING N N 55 0DX CAU HAUA SING N N 56 0DX CBD CAV SING N N 57 0DX NCA CAV SING N N 58 0DX CAV HAV SING N N 59 0DX CAV HAVA SING N N 60 0DX NCB CAW SING N N 61 0DX CAW CBE SING N N 62 0DX CAW HAW SING N N 63 0DX CAW HAWA SING N N 64 0DX CAX NCB SING N N 65 0DX CAX CBF SING N N 66 0DX CAX HAX SING N N 67 0DX CAX HAXA SING N N 68 0DX CBG CAY SING N N 69 0DX CAY OCC SING N N 70 0DX CAY HAY SING N N 71 0DX CAY HAYA SING N N 72 0DX CBH CAZ SING N N 73 0DX CAZ OCC SING N N 74 0DX CAZ HAZ SING N N 75 0DX CAZ HAZA SING N N 76 0DX CBA CBI SING N N 77 0DX CBA OCD SING N N 78 0DX CBA HBA SING N N 79 0DX CBA HBAA SING N N 80 0DX OCD CBB SING N N 81 0DX CBB CBJ SING N N 82 0DX CBB HBB SING N N 83 0DX CBB HBBA SING N N 84 0DX CBC NCE SING N N 85 0DX CBC HBC SING N N 86 0DX CBC HBCA SING N N 87 0DX NCE CBD SING N N 88 0DX CBD HBD SING N N 89 0DX CBD HBDA SING N N 90 0DX NCF CBE SING N N 91 0DX CBE HBE SING N N 92 0DX CBE HBEA SING N N 93 0DX CBF NCF SING N N 94 0DX CBF HBF SING N N 95 0DX CBF HBFA SING N N 96 0DX NCG CBG SING N N 97 0DX CBG HBG SING N N 98 0DX CBG HBGA SING N N 99 0DX NCG CBH SING N N 100 0DX CBH HBH SING N N 101 0DX CBH HBHA SING N N 102 0DX CBI NCH SING N N 103 0DX CBI HBI SING N N 104 0DX CBI HBIA SING N N 105 0DX NCH CBJ SING N N 106 0DX CBJ HBJ SING N N 107 0DX CBJ HBJA SING N N 108 0DX NCI CBK SING N N 109 0DX CBK HBK SING N N 110 0DX CBK HBKA SING N N 111 0DX NCJ CBL SING N N 112 0DX CBL HBL SING N N 113 0DX CBL HBLA SING N N 114 0DX CBO NBM SING N N 115 0DX NBM HNBM SING N N 116 0DX NBN CBP SING N N 117 0DX NBN HNBN SING N N 118 0DX CBW CBO DOUB Y N 119 0DX CBP CBX SING Y N 120 0DX CBU CBQ SING N N 121 0DX CBQ NCI SING N N 122 0DX NCJ CBR SING N N 123 0DX CBR CBV SING N N 124 0DX NCI CBS SING N N 125 0DX CBW CBS SING N N 126 0DX CBT CBX SING N N 127 0DX CBT NCJ SING N N 128 0DX CBU CBY DOUB Y N 129 0DX CBZ CBV SING Y N 130 0DX CBY CBW SING Y N 131 0DX CBX CBZ DOUB Y N 132 0DX CBZ CBY SING Y N 133 # 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 0DX SMILES ACDLabs 12.01 "O=C6c2c5c3c(c(NCCCN1CCN(C)CC1)c2)C(=O)N(C(=O)c3cc(NCCCN4CCN(C)CC4)c5C(=O)N6CCCN7CCOCC7)CCCN8CCOCC8" 0DX InChI InChI 1.03 "InChI=1S/C44H66N10O6/c1-47-15-19-49(20-16-47)9-3-7-45-35-31-33-38-37-34(42(56)53(43(57)39(35)37)13-5-11-51-23-27-59-28-24-51)32-36(46-8-4-10-50-21-17-48(2)18-22-50)40(38)44(58)54(41(33)55)14-6-12-52-25-29-60-30-26-52/h31-32,45-46H,3-30H2,1-2H3" 0DX InChIKey InChI 1.03 JOVJRDSWNCUWBX-UHFFFAOYSA-N 0DX SMILES_CANONICAL CACTVS 3.370 "CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCOCC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCOCC8)C(=O)c2c7c35)CC1" 0DX SMILES CACTVS 3.370 "CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCOCC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCOCC8)C(=O)c2c7c35)CC1" 0DX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)CCCNc2cc3c4c5c2C(=O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCN6CCOCC6)NCCCN7CCN(CC7)C)CCCN8CCOCC8" 0DX SMILES "OpenEye OEToolkits" 1.7.6 "CN1CCN(CC1)CCCNc2cc3c4c5c2C(=O)N(C(=O)c5cc(c4C(=O)N(C3=O)CCCN6CCOCC6)NCCCN7CCN(CC7)C)CCCN8CCOCC8" # 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 0DX "SYSTEMATIC NAME" ACDLabs 12.01 "4,9-bis{[3-(4-methylpiperazin-1-yl)propyl]amino}-2,7-bis[3-(morpholin-4-yl)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0DX "Create component" 2011-12-19 RCSB 0DX "Initial release" 2012-12-28 RCSB #