data_NII # _chem_comp.id NII _chem_comp.name "2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxypropyl)amino]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 "C30 H42 N6 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-28 _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 582.691 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NII _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 3CCO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 NII O6 O6 O 0 1 N N N -8.316 25.804 16.687 3.990 7.678 -0.170 O6 NII 1 NII C30 C30 C 0 1 N N N -9.139 24.650 16.535 2.820 6.871 -0.026 C30 NII 2 NII C29 C29 C 0 1 N N N -9.619 24.505 15.090 3.198 5.395 -0.159 C29 NII 3 NII C28 C28 C 0 1 N N N -10.683 25.547 14.769 1.945 4.531 -0.005 C28 NII 4 NII N3 N3 N 0 1 N N N -11.968 24.857 14.785 2.307 3.118 -0.133 N3 NII 5 NII C9 C9 C 0 1 Y N N -13.108 25.586 14.704 1.332 2.140 -0.028 C9 NII 6 NII C8 C8 C 0 1 Y N N -12.974 26.966 14.609 0.023 2.500 0.326 C8 NII 7 NII C7 C7 C 0 1 Y N N -14.093 27.778 14.517 -0.967 1.540 0.436 C7 NII 8 NII C14 C14 C 0 1 N N N -13.953 29.151 14.423 -2.355 1.879 0.806 C14 NII 9 NII O1 O1 O 0 1 N N N -12.806 29.653 14.418 -2.658 3.035 1.026 O1 NII 10 NII N2 N2 N 0 1 N N N -15.056 29.912 14.330 -3.287 0.912 0.901 N2 NII 11 NII C18 C18 C 0 1 N N N -14.967 31.369 14.247 -4.654 1.287 1.270 C18 NII 12 NII C19 C19 C 0 1 N N N -14.416 31.938 12.946 -5.457 1.597 0.006 C19 NII 13 NII C20 C20 C 0 1 N N N -14.222 33.447 13.138 -6.885 1.989 0.392 C20 NII 14 NII N5 N5 N 0 1 N N N -13.519 33.739 14.411 -7.656 2.287 -0.822 N5 NII 15 NII C24 C24 C 0 1 N N N -12.331 34.575 14.159 -7.835 1.081 -1.642 C24 NII 16 NII C23 C23 C 0 1 N N N -14.398 34.425 15.382 -8.952 2.892 -0.488 C23 NII 17 NII C13 C13 C 0 1 N N N -16.292 29.386 14.349 -3.014 -0.386 0.669 C13 NII 18 NII O4 O4 O 0 1 N N N -17.275 30.154 14.267 -3.897 -1.216 0.770 O4 NII 19 NII C10 C10 C 0 1 Y N N -14.392 25.005 14.734 1.657 0.807 -0.282 C10 NII 20 NII C11 C11 C 0 1 N N N -14.609 23.636 14.801 3.013 0.388 -0.661 C11 NII 21 NII O2 O2 O 0 1 N N N -13.632 22.867 14.883 3.897 1.218 -0.762 O2 NII 22 NII N1 N1 N 0 1 N N N -15.850 23.102 14.800 3.285 -0.910 -0.897 N1 NII 23 NII C15 C15 C 0 1 N N N -15.999 21.636 14.920 4.651 -1.284 -1.273 C15 NII 24 NII C16 C16 C 0 1 N N N -16.697 21.018 13.712 5.459 -1.599 -0.013 C16 NII 25 NII C17 C17 C 0 1 N N N -16.214 19.593 13.431 6.885 -1.990 -0.405 C17 NII 26 NII N4 N4 N 0 1 N N N -17.056 18.560 14.077 7.660 -2.292 0.805 N4 NII 27 NII C21 C21 C 0 1 N N N -18.277 18.291 13.289 8.955 -2.897 0.463 C21 NII 28 NII C22 C22 C 0 1 N N N -16.295 17.297 14.197 7.842 -1.088 1.628 C22 NII 29 NII C5 C5 C 0 1 Y N N -15.507 25.846 14.619 0.653 -0.182 -0.172 C5 NII 30 NII C6 C6 C 0 1 Y N N -16.776 25.273 14.627 0.967 -1.539 -0.427 C6 NII 31 NII C12 C12 C 0 1 N N N -16.933 23.896 14.721 2.353 -1.877 -0.802 C12 NII 32 NII O3 O3 O 0 1 N N N -18.094 23.430 14.729 2.655 -3.033 -1.027 O3 NII 33 NII C4 C4 C 0 1 Y N N -15.362 27.216 14.527 -0.652 0.182 0.187 C4 NII 34 NII C3 C3 C 0 1 Y N N -16.490 28.005 14.448 -1.657 -0.806 0.295 C3 NII 35 NII C2 C2 C 0 1 Y N N -17.768 27.446 14.454 -1.330 -2.140 0.046 C2 NII 36 NII C1 C1 C 0 1 Y N N -17.906 26.069 14.546 -0.023 -2.498 -0.317 C1 NII 37 NII N6 N6 N 0 1 N N N -18.879 28.217 14.368 -2.306 -3.117 0.150 N6 NII 38 NII C25 C25 C 0 1 N N N -20.218 27.641 14.372 -1.946 -4.530 0.008 C25 NII 39 NII C26 C26 C 0 1 N N N -21.076 28.652 15.125 -3.199 -5.394 0.163 C26 NII 40 NII C27 C27 C 0 1 N N N -22.020 27.962 16.111 -2.823 -6.870 0.016 C27 NII 41 NII O5 O5 O 0 1 N N N -22.892 28.909 16.724 -3.994 -7.676 0.161 O5 NII 42 NII HO6 HO6 H 0 1 N N N -8.133 25.944 17.609 3.825 8.628 -0.096 HO6 NII 43 NII H30 H30 H 0 1 N N N -8.557 23.758 16.810 2.377 7.046 0.955 H30 NII 44 NII H30A H30A H 0 0 N N N -10.018 24.757 17.188 2.100 7.134 -0.802 H30A NII 45 NII H29 H29 H 0 1 N N N -8.764 24.644 14.412 3.641 5.220 -1.140 H29 NII 46 NII H29A H29A H 0 0 N N N -10.054 23.503 14.960 3.918 5.133 0.617 H29A NII 47 NII H28 H28 H 0 1 N N N -10.671 26.351 15.520 1.502 4.706 0.975 H28 NII 48 NII H28A H28A H 0 0 N N N -10.497 26.009 13.788 1.225 4.793 -0.781 H28A NII 49 NII HN3 HN3 H 0 1 N N N -11.969 24.243 13.995 3.231 2.866 -0.290 HN3 NII 50 NII H8 H8 H 0 1 N N N -11.989 27.409 14.607 -0.214 3.536 0.516 H8 NII 51 NII H18 H18 H 0 1 N N N -15.985 31.766 14.371 -5.124 0.463 1.807 H18 NII 52 NII H18A H18A H 0 0 N N N -14.253 31.668 15.029 -4.628 2.170 1.910 H18A NII 53 NII H19 H19 H 0 1 N N N -13.454 31.462 12.705 -4.987 2.421 -0.531 H19 NII 54 NII H19A H19A H 0 0 N N N -15.113 31.744 12.117 -5.483 0.715 -0.634 H19A NII 55 NII H20 H20 H 0 1 N N N -13.623 33.839 12.302 -7.356 1.166 0.928 H20 NII 56 NII H20A H20A H 0 0 N N N -15.212 33.926 13.168 -6.859 2.872 1.031 H20A NII 57 NII H24 H24 H 0 1 N N N -12.250 34.783 13.082 -8.368 0.326 -1.065 H24 NII 58 NII H24A H24A H 0 0 N N N -12.426 35.523 14.709 -8.409 1.329 -2.534 H24A NII 59 NII H24B H24B H 0 0 N N N -11.430 34.043 14.498 -6.859 0.692 -1.934 H24B NII 60 NII H23 H23 H 0 1 N N N -13.848 34.595 16.319 -8.789 3.821 0.059 H23 NII 61 NII H23A H23A H 0 0 N N N -14.721 35.391 14.966 -9.503 3.103 -1.404 H23A NII 62 NII H23B H23B H 0 0 N N N -15.280 33.799 15.584 -9.526 2.203 0.131 H23B NII 63 NII H15 H15 H 0 1 N N N -14.997 21.190 15.009 4.622 -2.165 -1.916 H15 NII 64 NII H15A H15A H 0 0 N N N -16.619 21.433 15.806 5.119 -0.459 -1.809 H15A NII 65 NII H16 H16 H 0 1 N N N -17.779 20.989 13.910 5.487 -0.719 0.629 H16 NII 66 NII H16A H16A H 0 0 N N N -16.462 21.635 12.832 4.990 -2.424 0.523 H16A NII 67 NII H17 H17 H 0 1 N N N -16.237 19.428 12.344 6.856 -2.870 -1.048 H17 NII 68 NII H17A H17A H 0 0 N N N -15.199 19.499 13.844 7.353 -1.165 -0.941 H17A NII 69 NII H21 H21 H 0 1 N N N -19.143 18.224 13.964 9.527 -2.205 -0.155 H21 NII 70 NII H21A H21A H 0 0 N N N -18.436 19.107 12.569 9.509 -3.110 1.378 H21A NII 71 NII H21B H21B H 0 0 N N N -18.161 17.341 12.747 8.789 -3.823 -0.086 H21B NII 72 NII H22 H22 H 0 1 N N N -16.106 16.885 13.195 6.868 -0.701 1.924 H22 NII 73 NII H22A H22A H 0 0 N N N -15.336 17.493 14.699 8.420 -1.340 2.517 H22A NII 74 NII H22B H22B H 0 0 N N N -16.877 16.573 14.787 8.374 -0.331 1.051 H22B NII 75 NII H1 H1 H 0 1 N N N -18.888 25.621 14.554 0.213 -3.534 -0.511 H1 NII 76 NII HN6 HN6 H 0 1 N N N -18.846 28.823 15.162 -3.228 -2.866 0.316 HN6 NII 77 NII H25 H25 H 0 1 N N N -20.588 27.495 13.347 -1.509 -4.697 -0.977 H25 NII 78 NII H25A H25A H 0 0 N N N -20.239 26.648 14.845 -1.221 -4.800 0.777 H25A NII 79 NII H26 H26 H 0 1 N N N -20.415 29.332 15.683 -3.635 -5.227 1.148 H26 NII 80 NII H26A H26A H 0 0 N N N -21.683 29.204 14.393 -3.923 -5.125 -0.605 H26A NII 81 NII H27 H27 H 0 1 N N N -22.622 27.218 15.570 -2.387 -7.037 -0.969 H27 NII 82 NII H27A H27A H 0 0 N N N -21.419 27.476 16.894 -2.099 -7.139 0.784 H27A NII 83 NII HO5 HO5 H 0 1 N N N -23.086 28.633 17.612 -3.830 -8.626 0.078 HO5 NII 84 # 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 NII O6 C30 SING N N 1 NII C30 C29 SING N N 2 NII C29 C28 SING N N 3 NII C28 N3 SING N N 4 NII N3 C9 SING N N 5 NII C9 C8 SING Y N 6 NII C9 C10 DOUB Y N 7 NII C8 C7 DOUB Y N 8 NII C7 C14 SING N N 9 NII C7 C4 SING Y N 10 NII C14 O1 DOUB N N 11 NII C14 N2 SING N N 12 NII N2 C18 SING N N 13 NII N2 C13 SING N N 14 NII C18 C19 SING N N 15 NII C19 C20 SING N N 16 NII C20 N5 SING N N 17 NII N5 C24 SING N N 18 NII N5 C23 SING N N 19 NII C13 O4 DOUB N N 20 NII C13 C3 SING N N 21 NII C10 C11 SING N N 22 NII C10 C5 SING Y N 23 NII C11 O2 DOUB N N 24 NII C11 N1 SING N N 25 NII N1 C15 SING N N 26 NII N1 C12 SING N N 27 NII C15 C16 SING N N 28 NII C16 C17 SING N N 29 NII C17 N4 SING N N 30 NII N4 C21 SING N N 31 NII N4 C22 SING N N 32 NII C5 C6 DOUB Y N 33 NII C5 C4 SING Y N 34 NII C6 C12 SING N N 35 NII C6 C1 SING Y N 36 NII C12 O3 DOUB N N 37 NII C4 C3 DOUB Y N 38 NII C3 C2 SING Y N 39 NII C2 C1 DOUB Y N 40 NII C2 N6 SING N N 41 NII N6 C25 SING N N 42 NII C25 C26 SING N N 43 NII C26 C27 SING N N 44 NII C27 O5 SING N N 45 NII O6 HO6 SING N N 46 NII C30 H30 SING N N 47 NII C30 H30A SING N N 48 NII C29 H29 SING N N 49 NII C29 H29A SING N N 50 NII C28 H28 SING N N 51 NII C28 H28A SING N N 52 NII N3 HN3 SING N N 53 NII C8 H8 SING N N 54 NII C18 H18 SING N N 55 NII C18 H18A SING N N 56 NII C19 H19 SING N N 57 NII C19 H19A SING N N 58 NII C20 H20 SING N N 59 NII C20 H20A SING N N 60 NII C24 H24 SING N N 61 NII C24 H24A SING N N 62 NII C24 H24B SING N N 63 NII C23 H23 SING N N 64 NII C23 H23A SING N N 65 NII C23 H23B SING N N 66 NII C15 H15 SING N N 67 NII C15 H15A SING N N 68 NII C16 H16 SING N N 69 NII C16 H16A SING N N 70 NII C17 H17 SING N N 71 NII C17 H17A SING N N 72 NII C21 H21 SING N N 73 NII C21 H21A SING N N 74 NII C21 H21B SING N N 75 NII C22 H22 SING N N 76 NII C22 H22A SING N N 77 NII C22 H22B SING N N 78 NII C1 H1 SING N N 79 NII N6 HN6 SING N N 80 NII C25 H25 SING N N 81 NII C25 H25A SING N N 82 NII C26 H26 SING N N 83 NII C26 H26A SING N N 84 NII C27 H27 SING N N 85 NII C27 H27A SING N N 86 NII O5 HO5 SING N N 87 # 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 NII SMILES ACDLabs 10.04 "O=C4c3c2c(c(cc1C(=O)N(C(=O)c(c12)c(NCCCO)c3)CCCN(C)C)NCCCO)C(=O)N4CCCN(C)C" NII SMILES_CANONICAL CACTVS 3.341 "CN(C)CCCN1C(=O)c2cc(NCCCO)c3C(=O)N(CCCN(C)C)C(=O)c4cc(NCCCO)c(C1=O)c2c34" NII SMILES CACTVS 3.341 "CN(C)CCCN1C(=O)c2cc(NCCCO)c3C(=O)N(CCCN(C)C)C(=O)c4cc(NCCCO)c(C1=O)c2c34" NII SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CCCN1C(=O)c2cc(c3c4c2c(c(cc4C(=O)N(C3=O)CCCN(C)C)NCCCO)C1=O)NCCCO" NII SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CCCN1C(=O)c2cc(c3c4c2c(c(cc4C(=O)N(C3=O)CCCN(C)C)NCCCO)C1=O)NCCCO" NII InChI InChI 1.03 "InChI=1S/C30H42N6O6/c1-33(2)11-7-13-35-27(39)19-17-22(32-10-6-16-38)26-24-20(28(40)36(30(26)42)14-8-12-34(3)4)18-21(31-9-5-15-37)25(23(19)24)29(35)41/h17-18,31-32,37-38H,5-16H2,1-4H3" NII InChIKey InChI 1.03 XRDZCSQPAUGHQH-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 NII "SYSTEMATIC NAME" ACDLabs 10.04 "2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxypropyl)amino]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 NII "Create component" 2008-02-28 PDBJ NII "Modify aromatic_flag" 2011-06-04 RCSB NII "Modify descriptor" 2011-06-04 RCSB #