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                    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                        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 N N 6  
NII C9  C10  DOUB N N 7  
NII C8  C7   DOUB N N 8  
NII C7  C14  SING N N 9  
NII C7  C4   SING N 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 Y N 14 
NII C18 C19  SING Y N 15 
NII C19 C20  SING Y N 16 
NII C20 N5   SING N N 17 
NII N5  C24  SING N N 18 
NII N5  C23  SING Y 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 N 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 N N 33 
NII C5  C4   SING N N 34 
NII C6  C12  SING N N 35 
NII C6  C1   SING N N 36 
NII C12 O3   DOUB N N 37 
NII C4  C3   DOUB N N 38 
NII C3  C2   SING N N 39 
NII C2  C1   DOUB N 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 Y 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 Y N 66 
NII C15 H15  SING Y N 67 
NII C15 H15A SING N N 68 
NII C16 H16  SING Y N 69 
NII C16 H16A SING N N 70 
NII C17 H17  SING Y N 71 
NII C17 H17A SING Y N 72 
NII C21 H21  SING Y 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 InChI            InChI                1.02b InChI=1/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                1.02b XRDZCSQPAUGHQH-UHFFFAOYAS                                                                                                                                                             
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                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           NII 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        2,7-bis[3-(dimethylamino)propyl]-4,9-bis[(3-hydroxypropyl)amino]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone 
# 
