data_PNI
# 
_chem_comp.id                                    PNI 
_chem_comp.name                                  "TETRA[N-METHYL-PYRIDYL] PORPHYRIN-NICKEL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C44 H36 N8 Ni" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-03-17 
_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                        735.504 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PNI 
_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        1EM0 
_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 
PNI NI   NI    NI 0 0 N N N 2.586  0.696  74.587 0.029  0.196  -0.022 NI   PNI 1  
PNI NA   "N A" N  0 1 Y N N 1.260  2.050  74.941 1.884  -0.706 -0.288 NA   PNI 2  
PNI C1A  C1A   C  0 1 Y N N 1.313  3.047  75.867 2.759  -0.827 0.763  C1A  PNI 3  
PNI C2A  C2A   C  0 1 Y N N 0.138  3.931  75.799 3.738  -1.559 0.157  C2A  PNI 4  
PNI C3A  C3A   C  0 1 Y N N -0.606 3.411  74.750 3.527  -1.548 -1.250 C3A  PNI 5  
PNI C4A  C4A   C  0 1 Y N N 0.019  2.280  74.226 2.468  -0.737 -1.543 C4A  PNI 6  
PNI C5A  C5A   C  0 1 N N N -0.431 1.439  73.327 1.976  0.084  -2.658 C5A  PNI 7  
PNI C6A  C6A   C  0 1 N N N -1.757 1.784  72.663 2.811  0.045  -3.783 C6A  PNI 8  
PNI C7A  C7A   C  0 1 N N N -2.908 2.090  73.435 2.313  0.411  -5.117 C7A  PNI 9  
PNI C8A  C8A   C  0 1 N N N -4.036 2.529  72.840 3.213  0.619  -6.098 C8A  PNI 10 
PNI NPA  NPA   N  0 1 N N N -4.096 2.726  71.506 4.556  0.495  -5.850 NPA  PNI 11 
PNI C9A  C9A   C  0 1 N N N -3.015 2.417  70.728 5.033  -0.126 -4.724 C9A  PNI 12 
PNI C0A  C0A   C  0 1 N N N -1.826 1.969  71.248 4.219  -0.364 -3.676 C0A  PNI 13 
PNI CMA  CMA   C  0 1 N N N -5.352 3.103  70.900 5.510  1.039  -6.820 CMA  PNI 14 
PNI NB   "N B" N  0 1 Y N N 1.290  -0.289 73.556 -0.229 0.987  -1.917 NB   PNI 15 
PNI C1B  C1B   C  0 1 Y N N 0.128  0.166  73.012 0.791  0.949  -2.841 C1B  PNI 16 
PNI C2B  C2B   C  0 1 Y N N -0.531 -0.876 72.309 0.204  1.610  -3.884 C2B  PNI 17 
PNI C3B  C3B   C  0 1 Y N N 0.172  -2.010 72.573 -1.201 1.662  -3.662 C3B  PNI 18 
PNI C4B  C4B   C  0 1 Y N N 1.338  -1.630 73.278 -1.483 1.021  -2.490 C4B  PNI 19 
PNI C5B  C5B   C  0 1 N N N 2.435  -2.455 73.511 -2.569 0.129  -2.013 C5B  PNI 20 
PNI C6B  C6B   C  0 1 N N N 2.225  -3.899 73.353 -3.586 -0.066 -2.958 C6B  PNI 21 
PNI C7B  C7B   C  0 1 N N N 1.381  -4.624 74.105 -4.924 -0.524 -2.557 C7B  PNI 22 
PNI C8B  C8B   C  0 1 N N N 1.179  -6.005 74.058 -5.764 -0.954 -3.518 C8B  PNI 23 
PNI NPB  NPB   N  0 1 N N N 2.041  -6.606 73.062 -5.373 -0.967 -4.832 NPB  PNI 24 
PNI C9B  C9B   C  0 1 N N N 2.864  -6.059 72.388 -4.267 -0.285 -5.268 C9B  PNI 25 
PNI C0B  C0B   C  0 1 N N N 3.053  -4.603 72.424 -3.358 0.183  -4.389 C0B  PNI 26 
PNI CMB  CMB   C  0 1 N N N 2.009  -8.087 73.137 -6.162 -1.734 -5.800 CMB  PNI 27 
PNI NC   "N C" N  0 1 Y N N 3.952  -0.700 74.291 -1.875 -0.577 0.279  NC   PNI 28 
PNI C1C  C1C   C  0 1 Y N N 3.600  -1.986 73.880 -2.795 -0.589 -0.752 C1C  PNI 29 
PNI C2C  C2C   C  0 1 Y N N 4.934  -2.721 73.908 -3.772 -1.324 -0.139 C2C  PNI 30 
PNI C3C  C3C   C  0 1 Y N N 5.961  -1.899 74.183 -3.575 -1.285 1.271  C3C  PNI 31 
PNI C4C  C4C   C  0 1 Y N N 5.261  -0.549 74.530 -2.436 -0.584 1.540  C4C  PNI 32 
PNI C5C  C5C   C  0 1 N N N 5.929  0.386  75.115 -1.942 0.316  2.608  C5C  PNI 33 
PNI C6C  C6C   C  0 1 N N N 7.424  0.357  75.147 -2.856 0.487  3.657  C6C  PNI 34 
PNI C7C  C7C   C  0 1 N N N 8.221  0.516  74.140 -2.420 0.956  4.981  C7C  PNI 35 
PNI C8C  C8C   C  0 1 N N N 9.526  0.515  74.219 -3.279 0.839  6.012  C8C  PNI 36 
PNI NPC  NPC   N  0 1 N N N 10.185 0.366  75.446 -4.522 0.292  5.826  NPC  PNI 37 
PNI C9C  C9C   C  0 1 N N N 9.561  0.132  76.473 -5.062 0.122  4.577  C9C  PNI 38 
PNI C0C  C0C   C  0 1 N N N 7.958  0.042  76.410 -4.288 0.211  3.476  C0C  PNI 39 
PNI CMC  CMC   C  0 1 N N N 11.681 0.383  75.477 -5.298 -0.123 6.998  CMC  PNI 40 
PNI ND   "N D" N  0 1 Y N N 3.869  1.666  75.648 0.350  0.997  1.861  ND   PNI 41 
PNI C1D  C1D   C  0 1 Y N N 5.289  1.393  75.798 -0.694 1.067  2.794  C1D  PNI 42 
PNI C2D  C2D   C  0 1 Y N N 5.821  2.337  76.756 -0.073 1.845  3.730  C2D  PNI 43 
PNI C3D  C3D   C  0 1 Y N N 4.814  3.046  77.220 1.337  1.771  3.537  C3D  PNI 44 
PNI C4D  C4D   C  0 1 Y N N 3.613  2.688  76.492 1.589  1.011  2.434  C4D  PNI 45 
PNI C5D  C5D   C  0 1 N N N 2.423  3.356  76.672 2.615  -0.015 1.993  C5D  PNI 46 
PNI C6D  C6D   C  0 1 N N N 2.392  4.534  77.594 3.628  -0.241 2.935  C6D  PNI 47 
PNI C7D  C7D   C  0 1 N N N 3.316  5.595  77.400 4.388  -1.500 2.953  C7D  PNI 48 
PNI C8D  C8D   C  0 1 N N N 3.252  6.639  78.194 5.145  -1.771 4.033  C8D  PNI 49 
PNI C9D  C9D   C  0 1 N N N 1.380  5.815  79.299 4.748  0.396  4.981  C9D  PNI 50 
PNI C0D  C0D   C  0 1 N N N 1.380  4.682  78.463 3.977  0.772  3.941  C0D  PNI 51 
PNI CMD  CMD   C  0 1 N N N 2.298  7.940  80.062 5.750  -1.352 6.364  CMD  PNI 52 
PNI NPD  NPD   N  0 1 N N N 2.283  6.728  79.174 5.197  -0.894 5.087  NPD  PNI 53 
PNI H2A  H2A   H  0 1 N N N -0.058 4.666  76.334 4.545  -2.066 0.665  H2A  PNI 54 
PNI H3A  H3A   H  0 1 N N N -1.408 3.765  74.441 4.113  -2.096 -1.973 H3A  PNI 55 
PNI H7A  H7A   H  0 1 N N N -2.884 1.987  74.359 1.254  0.512  -5.306 H7A  PNI 56 
PNI H8A  H8A   H  0 1 N N N -4.788 2.699  73.360 2.874  0.885  -7.088 H8A  PNI 57 
PNI H9A  H9A   H  0 1 N N N -3.088 2.516  69.806 6.071  -0.420 -4.673 H9A  PNI 58 
PNI H0A  H0A   H  0 1 N N N -1.095 1.794  70.701 4.591  -0.846 -2.784 H0A  PNI 59 
PNI HMA1 1HMA  H  0 0 N N N -6.012 3.234  71.585 6.527  0.857  -6.471 HMA1 PNI 60 
PNI HMA2 2HMA  H  0 0 N N N -5.642 2.408  70.305 5.365  0.553  -7.784 HMA2 PNI 61 
PNI HMA3 3HMA  H  0 0 N N N -5.238 3.919  70.407 5.349  2.112  -6.925 HMA3 PNI 62 
PNI H2B  H2B   H  0 1 N N N -1.289 -0.798 71.776 0.722  2.026  -4.736 H2B  PNI 63 
PNI H3B  H3B   H  0 1 N N N -0.070 -2.876 72.334 -1.924 2.133  -4.310 H3B  PNI 64 
PNI H7B  H7B   H  0 1 N N N 0.873  -4.154 74.726 -5.225 -0.516 -1.520 H7B  PNI 65 
PNI H8B  H8B   H  0 1 N N N 0.577  -6.472 74.591 -6.755 -1.292 -3.251 H8B  PNI 66 
PNI H9B  H9B   H  0 1 N N N 3.399  -6.570 71.824 -4.124 -0.116 -6.325 H9B  PNI 67 
PNI H0B  H0B   H  0 1 N N N 3.669  -4.169 71.880 -2.483 0.718  -4.728 H0B  PNI 68 
PNI HMB1 1HMB  H  0 0 N N N 1.387  -8.360 73.815 -5.716 -1.638 -6.790 HMB1 PNI 69 
PNI HMB2 2HMB  H  0 0 N N N 2.884  -8.415 73.353 -6.174 -2.784 -5.508 HMB2 PNI 70 
PNI HMB3 3HMB  H  0 0 N N N 1.734  -8.444 72.289 -7.182 -1.351 -5.822 HMB3 PNI 71 
PNI H2C  H2C   H  0 1 N N N 5.027  -3.634 73.753 -4.568 -1.851 -0.645 H2C  PNI 72 
PNI H3C  H3C   H  0 1 N N N 6.872  -2.089 74.169 -4.222 -1.737 2.008  H3C  PNI 73 
PNI H7C  H7C   H  0 1 N N N 7.839  0.639  73.301 -1.438 1.382  5.123  H7C  PNI 74 
PNI H8C  H8C   H  0 1 N N N 10.028 0.617  73.443 -2.985 1.180  6.994  H8C  PNI 75 
PNI H9C  H9C   H  0 1 N N N 10.008 0.007  77.279 -6.118 -0.080 4.473  H9C  PNI 76 
PNI H0C  H0C   H  0 1 N N N 7.432  -0.196 77.139 -4.708 0.074  2.490  H0C  PNI 77 
PNI HMC1 1HMC  H  0 0 N N N 11.985 0.204  76.370 -6.254 -0.533 6.673  HMC1 PNI 78 
PNI HMC2 2HMC  H  0 0 N N N 11.997 1.245  75.198 -4.744 -0.883 7.549  HMC2 PNI 79 
PNI HMC3 3HMC  H  0 0 N N N 12.021 -0.290 74.882 -5.472 0.738  7.642  HMC3 PNI 80 
PNI H2D  H2D   H  0 1 N N N 6.713  2.426  77.001 -0.571 2.423  4.495  H2D  PNI 81 
PNI H3D  H3D   H  0 1 N N N 4.865  3.674  77.904 2.083  2.241  4.161  H3D  PNI 82 
PNI H7D  H7D   H  0 1 N N N 3.954  5.552  76.725 4.340  -2.189 2.122  H7D  PNI 83 
PNI H8D  H8D   H  0 1 N N N 3.868  7.329  78.095 5.717  -2.686 4.070  H8D  PNI 84 
PNI H9D  H9D   H  0 1 N N N 0.720  5.907  79.948 5.019  1.121  5.735  H9D  PNI 85 
PNI H0D  H0D   H  0 1 N N N 0.646  4.005  78.516 3.618  1.787  3.855  H0D  PNI 86 
PNI HMD1 1HMD  H  0 0 N N N 2.999  8.533  79.782 5.716  -0.537 7.087  HMD1 PNI 87 
PNI HMD2 2HMD  H  0 0 N N N 2.451  7.670  80.971 5.161  -2.191 6.735  HMD2 PNI 88 
PNI HMD3 3HMD  H  0 0 N N N 1.453  8.392  80.001 6.783  -1.668 6.221  HMD3 PNI 89 
# 
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 
PNI NI  NA   SING N N 1   
PNI NI  NB   SING N N 2   
PNI NI  NC   SING N N 3   
PNI NI  ND   SING N N 4   
PNI NA  C1A  SING Y N 5   
PNI NA  C4A  SING Y N 6   
PNI C1A C2A  DOUB Y N 7   
PNI C1A C5D  SING N N 8   
PNI C2A C3A  SING Y N 9   
PNI C2A H2A  SING N N 10  
PNI C3A C4A  DOUB Y N 11  
PNI C3A H3A  SING N N 12  
PNI C4A C5A  SING N N 13  
PNI C5A C6A  DOUB N N 14  
PNI C5A C1B  SING N N 15  
PNI C6A C7A  SING N N 16  
PNI C6A C0A  SING N N 17  
PNI C7A C8A  DOUB N N 18  
PNI C7A H7A  SING N N 19  
PNI C8A NPA  SING N N 20  
PNI C8A H8A  SING N N 21  
PNI NPA C9A  SING N N 22  
PNI NPA CMA  SING N N 23  
PNI C9A C0A  DOUB N N 24  
PNI C9A H9A  SING N N 25  
PNI C0A H0A  SING N N 26  
PNI CMA HMA1 SING N N 27  
PNI CMA HMA2 SING N N 28  
PNI CMA HMA3 SING N N 29  
PNI NB  C1B  SING Y N 30  
PNI NB  C4B  SING Y N 31  
PNI C1B C2B  DOUB Y N 32  
PNI C2B C3B  SING Y N 33  
PNI C2B H2B  SING N N 34  
PNI C3B C4B  DOUB Y N 35  
PNI C3B H3B  SING N N 36  
PNI C4B C5B  SING N N 37  
PNI C5B C6B  DOUB N N 38  
PNI C5B C1C  SING N N 39  
PNI C6B C7B  SING N N 40  
PNI C6B C0B  SING N N 41  
PNI C7B C8B  DOUB N N 42  
PNI C7B H7B  SING N N 43  
PNI C8B NPB  SING N N 44  
PNI C8B H8B  SING N N 45  
PNI NPB C9B  SING N N 46  
PNI NPB CMB  SING N N 47  
PNI C9B C0B  DOUB N N 48  
PNI C9B H9B  SING N N 49  
PNI C0B H0B  SING N N 50  
PNI CMB HMB1 SING N N 51  
PNI CMB HMB2 SING N N 52  
PNI CMB HMB3 SING N N 53  
PNI NC  C1C  SING Y N 54  
PNI NC  C4C  SING Y N 55  
PNI C1C C2C  DOUB Y N 56  
PNI C2C C3C  SING Y N 57  
PNI C2C H2C  SING N N 58  
PNI C3C C4C  DOUB Y N 59  
PNI C3C H3C  SING N N 60  
PNI C4C C5C  SING N N 61  
PNI C5C C6C  DOUB N N 62  
PNI C5C C1D  SING N N 63  
PNI C6C C7C  SING N N 64  
PNI C6C C0C  SING N N 65  
PNI C7C C8C  DOUB N N 66  
PNI C7C H7C  SING N N 67  
PNI C8C NPC  SING N N 68  
PNI C8C H8C  SING N N 69  
PNI NPC C9C  SING N N 70  
PNI NPC CMC  SING N N 71  
PNI C9C C0C  DOUB N N 72  
PNI C9C H9C  SING N N 73  
PNI C0C H0C  SING N N 74  
PNI CMC HMC1 SING N N 75  
PNI CMC HMC2 SING N N 76  
PNI CMC HMC3 SING N N 77  
PNI ND  C1D  SING Y N 78  
PNI ND  C4D  SING Y N 79  
PNI C1D C2D  DOUB Y N 80  
PNI C2D C3D  SING Y N 81  
PNI C2D H2D  SING N N 82  
PNI C3D C4D  DOUB Y N 83  
PNI C3D H3D  SING N N 84  
PNI C4D C5D  SING N N 85  
PNI C5D C6D  DOUB N N 86  
PNI C6D C7D  SING N N 87  
PNI C6D C0D  SING N N 88  
PNI C7D C8D  DOUB N N 89  
PNI C7D H7D  SING N N 90  
PNI C8D NPD  SING N N 91  
PNI C8D H8D  SING N N 92  
PNI C9D C0D  DOUB N N 93  
PNI C9D NPD  SING N N 94  
PNI C9D H9D  SING N N 95  
PNI C0D H0D  SING N N 96  
PNI CMD NPD  SING N N 97  
PNI CMD HMD1 SING N N 98  
PNI CMD HMD2 SING N N 99  
PNI CMD HMD3 SING N N 100 
# 
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 
PNI SMILES           ACDLabs              10.04 c76/C(c%11n4c(/C(c1n5c(cc1)/C(=C2/C=CN(C=C2)C)c3ccc/9n3[Ni]45n6c(cc7)C\9=C8/C=CN(C=C8)C)=C%10/C=CN(C=C%10)C)cc%11)=C%12\C=CN(C=C%12)C 
PNI InChI            InChI                1.02b 
;InChI=1/C44H36N8.Ni/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q-4;+4/rC44H36N8Ni/c1-45-21-13-29(14-22-45)41-33-5-7-35-42(30-15-23-46(2)24-16-30)37-9-11-39-44(32-19-27-48(4)28-20-32)40-12-10-38-43(31-17-25-47(3)26-18-31)36-8-6-34(41)50(36)53(49(33)35,51(37)39)52(38)40/h5-28H,1-4H3
;
PNI InChIKey         InChI                1.02b KZZFAYDWICISAM-MCSQWMBRAH 
PNI SMILES_CANONICAL CACTVS               3.341 CN1C=CC(C=C1)=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C)C=C8)c9ccc(n59)C(=C%10C=CN(C)C=C%10)c%11ccc(n6%11)C4=C%12C=CN(C)C=C%12 
PNI SMILES           CACTVS               3.341 CN1C=CC(C=C1)=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C)C=C8)c9ccc(n59)C(=C%10C=CN(C)C=C%10)c%11ccc(n6%11)C4=C%12C=CN(C)C=C%12 
PNI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1C=CC(=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C=C8)C)c9n5c(cc9)C(=C2C=CN(C=C2)C)c2n6c(cc2)C4=C2C=CN(C=C2)C)C=C1 
PNI SMILES           "OpenEye OEToolkits" 1.5.0 CN1C=CC(=C2c3ccc4n3[Ni]56n7c2ccc7C(=C8C=CN(C=C8)C)c9n5c(cc9)C(=C2C=CN(C=C2)C)c2n6c(cc2)C4=C2C=CN(C=C2)C)C=C1 
# 
_pdbx_chem_comp_identifier.comp_id           PNI 
_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        [5,10,15,20-tetrakis(1-methylpyridin-4(1H)-ylidene)-5,10,15,20,22,24-hexahydroporphyrinato(4-)-kappa~4~N~21~,N~22~,N~23~,N~24~]nickel 
# 
