data_MM0
# 
_chem_comp.id                                    MM0 
_chem_comp.name                                  "N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H30 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-27 
_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                        422.565 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MM0 
_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        2JWQ 
_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 
MM0 C1   C1   C 0 1 Y N N -8.449  -7.088 20.319 -5.301  -0.041 -0.923 C1   MM0 1  
MM0 C2   C2   C 0 1 Y N N -7.695  -8.277 20.328 -5.710  -1.370 -0.847 C2   MM0 2  
MM0 C3   C3   C 0 1 Y N N -7.814  -5.858 20.574 -4.001  0.316  -0.735 C3   MM0 3  
MM0 C5   C5   C 0 1 Y N N -4.379  -4.589 21.248 -0.822  -1.416 0.015  C5   MM0 4  
MM0 C6   C6   C 0 1 Y N N -3.692  -5.825 21.279 -1.299  -2.749 0.081  C6   MM0 5  
MM0 C8   C8   C 0 1 Y N N -1.604  -4.661 21.744 0.945   -3.594 0.567  C8   MM0 6  
MM0 C9   C9   C 0 1 Y N N -1.600  -2.239 22.039 2.836   -2.007 0.724  C9   MM0 7  
MM0 C10  C10  C 0 1 Y N N -1.659  0.195  22.283 4.654   -0.364 0.860  C10  MM0 8  
MM0 C12  C12  C 0 1 Y N N -3.743  1.386  21.886 4.143   1.958  0.511  C12  MM0 9  
MM0 C13  C13  C 0 1 Y N N -4.383  0.176  21.585 2.822   1.709  0.306  C13  MM0 10 
MM0 C4   C4   C 0 1 Y N N -6.324  -8.238 20.624 -4.834  -2.375 -0.581 C4   MM0 11 
MM0 C7   C7   C 0 1 Y N N -2.306  -5.854 21.509 -0.363  -3.838 0.366  C7   MM0 12 
MM0 C11  C11  C 0 1 Y N N -2.383  1.401  22.238 5.049   0.936  0.786  C11  MM0 13 
MM0 N1   N1   N 0 1 Y N N -4.356  -6.979 21.077 -2.583  -3.029 -0.113 N1   MM0 14 
MM0 C14  C14  C 0 1 Y N N -5.764  -4.590 20.990 -1.694  -0.368 -0.254 C14  MM0 15 
MM0 C15  C15  C 0 1 Y N N -6.427  -5.814 20.808 -3.046  -0.677 -0.456 C15  MM0 16 
MM0 N2   N2   N 0 1 N N N -10.203 -6.962 18.631 -6.896  1.526  0.028  N2   MM0 17 
MM0 C16  C16  C 0 1 Y N N -5.682  -7.010 20.847 -3.473  -2.076 -0.376 C16  MM0 18 
MM0 C17  C17  C 0 1 N N N -11.382 -6.237 18.184 -7.897  2.570  -0.230 C17  MM0 19 
MM0 C18  C18  C 0 1 N N N -11.441 -6.203 16.653 -8.472  3.065  1.098  C18  MM0 20 
MM0 N3   N3   N 0 1 N N N -1.567  2.804  24.032 7.209   1.239  -0.285 N3   MM0 21 
MM0 C19  C19  C 0 1 N N N -12.652 -5.394 16.182 -9.514  4.153  0.829  C19  MM0 22 
MM0 C20  C20  C 0 1 N N N -1.712  2.711  22.589 6.500   1.277  1.002  C20  MM0 23 
MM0 C21  C21  C 0 1 N N N -2.681  3.196  24.881 8.630   1.567  -0.113 C21  MM0 24 
MM0 C22  C22  C 0 1 N N N -3.412  1.970  25.444 9.333   1.517  -1.471 C22  MM0 25 
MM0 C23  C23  C 0 1 N N N -2.477  1.039  26.224 10.814  1.859  -1.292 C23  MM0 26 
MM0 C    C    C 0 1 N N N -9.940  -7.134 20.050 -6.320  1.027  -1.227 C    MM0 27 
MM0 C4A  C4A  C 0 1 Y N N -2.287  -3.432 21.750 1.477   -2.233 0.512  C4A  MM0 28 
MM0 C9A  C9A  C 0 1 Y N N -3.671  -3.387 21.467 0.611   -1.144 0.237  C9A  MM0 29 
MM0 C10A C10A C 0 0 Y N N -2.304  -1.023 21.999 3.300   -0.687 0.660  C10A MM0 30 
MM0 C8A  C8A  C 0 1 Y N N -3.674  -1.033 21.661 2.346   0.386  0.371  C8A  MM0 31 
MM0 N    N    N 0 1 Y N N -4.305  -2.196 21.416 1.060   0.099  0.176  N    MM0 32 
MM0 H    H    H 0 1 N N N -10.336 -8.107 20.376 -5.839  1.848  -1.759 H    MM0 33 
MM0 HA   HA   H 0 1 N N N -10.429 -6.320 20.606 -7.112  0.607  -1.848 HA   MM0 34 
MM0 H2   H2   H 0 1 N N N -8.172  -9.220 20.107 -6.751  -1.609 -1.003 H2   MM0 35 
MM0 H14  H14  H 0 1 N N N -6.310  -3.660 20.933 -1.341  0.651  -0.306 H14  MM0 36 
MM0 H20  H20  H 0 1 N N N -0.720  2.754  22.116 6.579   2.276  1.430  H20  MM0 37 
MM0 H9   H9   H 0 1 N N N -0.549  -2.257 22.287 3.511   -2.825 0.931  H9   MM0 38 
MM0 H17  H17  H 0 1 N N N -12.282 -6.739 18.569 -7.426  3.402  -0.754 H17  MM0 39 
MM0 H20A H20A H 0 0 N N N -2.325  3.549  22.225 6.946   0.553  1.684  H20A MM0 40 
MM0 HN3  HN3  H 0 1 N N N -1.304  1.889  24.337 7.097   0.341  -0.733 HN3  MM0 41 
MM0 H21  H21  H 0 1 N N N -2.296  3.796  25.719 8.724   2.568  0.308  H21  MM0 42 
MM0 H22  H22  H 0 1 N N N -4.205  2.318  26.123 9.240   0.515  -1.891 H22  MM0 43 
MM0 H3   H3   H 0 1 N N N -8.392  -4.946 20.590 -3.707  1.353  -0.799 H3   MM0 44 
MM0 H4   H4   H 0 1 N N N -5.760  -9.157 20.681 -5.179  -3.397 -0.527 H4   MM0 45 
MM0 H7   H7   H 0 1 N N N -1.779  -6.797 21.505 -0.728  -4.853 0.417  H7   MM0 46 
MM0 H8   H8   H 0 1 N N N -0.539  -4.687 21.920 1.612   -4.417 0.776  H8   MM0 47 
MM0 H10  H10  H 0 1 N N N -0.609  0.204  22.535 5.373   -1.140 1.075  H10  MM0 48 
MM0 H12  H12  H 0 1 N N N -4.298  2.312  21.847 4.500   2.976  0.459  H12  MM0 49 
MM0 H13  H13  H 0 1 N N N -5.423  0.174  21.294 2.142   2.522  0.095  H13  MM0 50 
MM0 HN2  HN2  H 0 1 N N N -10.287 -7.884 18.253 -6.174  1.862  0.648  HN2  MM0 51 
MM0 H17A H17A H 0 0 N N N -11.331 -5.205 18.562 -8.699  2.161  -0.844 H17A MM0 52 
MM0 H18  H18  H 0 1 N N N -10.523 -5.736 16.267 -8.943  2.233  1.623  H18  MM0 53 
MM0 H18A H18A H 0 0 N N N -11.532 -7.233 16.277 -7.670  3.474  1.712  H18A MM0 54 
MM0 H19  H19  H 0 1 N N N -13.318 -5.200 17.035 -10.316 3.743  0.215  H19  MM0 55 
MM0 H19A H19A H 0 0 N N N -12.312 -4.438 15.758 -9.924  4.505  1.776  H19A MM0 56 
MM0 H19B H19B H 0 0 N N N -13.196 -5.963 15.414 -9.044  4.985  0.305  H19B MM0 57 
MM0 H21A H21A H 0 0 N N N -3.392  3.777  24.276 9.091   0.845  0.562  H21A MM0 58 
MM0 H22A H22A H 0 0 N N N -3.821  1.403  24.595 8.873   2.238  -2.145 H22A MM0 59 
MM0 H23  H23  H 0 1 N N N -1.589  0.816  25.615 10.907  2.860  -0.871 H23  MM0 60 
MM0 H23A H23A H 0 0 N N N -2.167  1.530  27.158 11.274  1.137  -0.617 H23A MM0 61 
MM0 H23B H23B H 0 0 N N N -3.005  0.103  26.459 11.314  1.823  -2.259 H23B MM0 62 
# 
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 
MM0 C1   C2   SING Y N 1  
MM0 C1   C3   DOUB Y N 2  
MM0 C1   C    SING N N 3  
MM0 C2   C4   DOUB Y N 4  
MM0 C2   H2   SING N N 5  
MM0 C3   C15  SING Y N 6  
MM0 C3   H3   SING N N 7  
MM0 C5   C6   DOUB Y N 8  
MM0 C5   C14  SING Y N 9  
MM0 C5   C9A  SING Y N 10 
MM0 C6   C7   SING Y N 11 
MM0 C6   N1   SING Y N 12 
MM0 C8   C7   DOUB Y N 13 
MM0 C8   C4A  SING Y N 14 
MM0 C8   H8   SING N N 15 
MM0 C9   C4A  DOUB Y N 16 
MM0 C9   C10A SING Y N 17 
MM0 C9   H9   SING N N 18 
MM0 C10  C11  DOUB Y N 19 
MM0 C10  C10A SING Y N 20 
MM0 C10  H10  SING N N 21 
MM0 C12  C13  DOUB Y N 22 
MM0 C12  C11  SING Y N 23 
MM0 C12  H12  SING N N 24 
MM0 C13  C8A  SING Y N 25 
MM0 C13  H13  SING N N 26 
MM0 C4   C16  SING Y N 27 
MM0 C4   H4   SING N N 28 
MM0 C7   H7   SING N N 29 
MM0 C11  C20  SING N N 30 
MM0 N1   C16  DOUB Y N 31 
MM0 C14  C15  DOUB Y N 32 
MM0 C14  H14  SING N N 33 
MM0 C15  C16  SING Y N 34 
MM0 N2   C17  SING N N 35 
MM0 N2   C    SING N N 36 
MM0 N2   HN2  SING N N 37 
MM0 C17  C18  SING N N 38 
MM0 C17  H17  SING N N 39 
MM0 C17  H17A SING N N 40 
MM0 C18  C19  SING N N 41 
MM0 C18  H18  SING N N 42 
MM0 C18  H18A SING N N 43 
MM0 N3   C20  SING N N 44 
MM0 N3   C21  SING N N 45 
MM0 N3   HN3  SING N N 46 
MM0 C19  H19  SING N N 47 
MM0 C19  H19A SING N N 48 
MM0 C19  H19B SING N N 49 
MM0 C20  H20  SING N N 50 
MM0 C20  H20A SING N N 51 
MM0 C21  C22  SING N N 52 
MM0 C21  H21  SING N N 53 
MM0 C21  H21A SING N N 54 
MM0 C22  C23  SING N N 55 
MM0 C22  H22  SING N N 56 
MM0 C22  H22A SING N N 57 
MM0 C23  H23  SING N N 58 
MM0 C23  H23A SING N N 59 
MM0 C23  H23B SING N N 60 
MM0 C    H    SING N N 61 
MM0 C    HA   SING N N 62 
MM0 C4A  C9A  SING Y N 63 
MM0 C9A  N    DOUB Y N 64 
MM0 C10A C8A  DOUB Y N 65 
MM0 C8A  N    SING Y N 66 
# 
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 
MM0 SMILES           ACDLabs              10.04 n3c2c1cc5cc(ccc5nc1ccc2cc4c3ccc(c4)CNCCC)CNCCC                                                                                                                     
MM0 InChI            InChI                1.02b InChI=1/C28H30N4/c1-3-11-29-17-19-6-9-26-22(13-19)15-21-7-10-27-24(28(21)32-26)16-23-14-20(18-30-12-4-2)5-8-25(23)31-27/h5-10,13-16,29-30H,3-4,11-12,17-18H2,1-2H3 
MM0 InChIKey         InChI                1.02b BAQHAHCFORIMOQ-UHFFFAOYAY                                                                                                                                          
MM0 SMILES_CANONICAL CACTVS               3.341 CCCNCc1ccc2nc3c(ccc4nc5ccc(CNCCC)cc5cc34)cc2c1                                                                                                                     
MM0 SMILES           CACTVS               3.341 CCCNCc1ccc2nc3c(ccc4nc5ccc(CNCCC)cc5cc34)cc2c1                                                                                                                     
MM0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCNCc1ccc2c(c1)cc3ccc4c(c3n2)cc5cc(ccc5n4)CNCCC                                                                                                                   
MM0 SMILES           "OpenEye OEToolkits" 1.5.0 CCCNCc1ccc2c(c1)cc3ccc4c(c3n2)cc5cc(ccc5n4)CNCCC                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           MM0 
_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        "N,N'-(dibenzo[b,j][1,7]phenanthroline-2,10-diyldimethanediyl)dipropan-1-amine" 
# 
