data_PCU
# 
_chem_comp.id                                    PCU 
_chem_comp.name                                  CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C44 H36 Cu N8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        740.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PCU 
_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        231D 
_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 
PCU CU   CU    CU 0 0 N N N 10.539 -16.794 41.456 -0.014 0.147  -0.036 CU   PCU 1  
PCU NA   "N A" N  0 1 Y N N 10.463 -14.756 41.320 1.354  -0.586 -0.320 NA   PCU 2  
PCU C1A  C1A   C  0 1 Y N N 11.517 -13.885 41.109 2.329  -0.947 0.580  C1A  PCU 3  
PCU C2A  C2A   C  0 1 Y N N 11.000 -12.523 41.019 3.085  -1.913 -0.003 C2A  PCU 4  
PCU C3A  C3A   C  0 1 Y N N 9.687  -12.582 41.154 2.824  -1.816 -1.387 C3A  PCU 5  
PCU C4A  C4A   C  0 1 Y N N 9.334  -13.976 41.372 2.000  -0.736 -1.543 C4A  PCU 6  
PCU C5A  C5A   C  0 1 N N N 8.014  -14.425 41.526 1.737  0.184  -2.658 C5A  PCU 7  
PCU C6A  C6A   C  0 1 N N N 6.908  -13.433 41.699 2.547  0.239  -3.800 C6A  PCU 8  
PCU C7A  C7A   C  0 1 N N N 6.536  -12.960 42.954 2.194  1.090  -4.947 C7A  PCU 9  
PCU C8A  C8A   C  0 1 N N N 5.555  -12.058 43.112 3.133  1.313  -5.886 C8A  PCU 10 
PCU NPA  NPA   N  0 1 N N N 4.846  -11.479 42.004 4.384  0.764  -5.767 NPA  PCU 11 
PCU CMA  CMA   C  0 1 N N N 3.831  -10.553 42.072 5.469  1.279  -6.607 CMA  PCU 12 
PCU C9A  C9A   C  0 1 N N N 5.241  -11.960 40.748 4.649  -0.256 -4.891 C9A  PCU 13 
PCU C0A  C0A   C  0 1 N N N 6.239  -12.860 40.583 3.782  -0.550 -3.900 C0A  PCU 14 
PCU NB   "N B" N  0 1 Y N N 8.526  -16.825 41.690 -0.310 0.831  -1.421 NB   PCU 15 
PCU C1B  C1B   C  0 1 Y N N 7.667  -15.777 41.713 0.553  1.051  -2.475 C1B  PCU 16 
PCU C2B  C2B   C  0 1 Y N N 6.345  -16.275 41.880 -0.029 1.962  -3.308 C2B  PCU 17 
PCU C3B  C3B   C  0 1 Y N N 6.429  -17.618 42.022 -1.409 1.917  -3.014 C3B  PCU 18 
PCU C4B  C4B   C  0 1 Y N N 7.805  -17.993 41.916 -1.542 0.981  -2.034 C4B  PCU 19 
PCU C5B  C5B   C  0 1 N N N 8.345  -19.248 42.108 -2.605 -0.030 -1.804 C5B  PCU 20 
PCU C6B  C6B   C  0 1 N N N 7.342  -20.355 42.098 -3.642 -0.267 -2.716 C6B  PCU 21 
PCU C7B  C7B   C  0 1 N N N 6.835  -21.027 43.189 -4.814 -1.075 -2.347 C7B  PCU 22 
PCU C8B  C8B   C  0 1 N N N 5.915  -22.041 42.982 -5.633 -1.494 -3.331 C8B  PCU 23 
PCU NPB  NPB   N  0 1 N N N 5.428  -22.424 41.691 -5.372 -1.177 -4.640 NPB  PCU 24 
PCU CMB  CMB   C  0 1 N N N 4.523  -23.405 41.430 -6.072 -1.905 -5.700 CMB  PCU 25 
PCU C9B  C9B   C  0 1 N N N 5.989  -21.690 40.630 -4.476 -0.198 -4.985 C9B  PCU 26 
PCU C0B  C0B   C  0 1 N N N 6.896  -20.712 40.808 -3.605 0.287  -4.077 C0B  PCU 27 
PCU NC   "N C" N  0 1 Y N N 10.688 -18.835 41.737 -1.400 -0.515 0.310  NC   PCU 28 
PCU C1C  C1C   C  0 1 Y N N 9.659  -19.710 41.932 -2.472 -0.762 -0.538 C1C  PCU 29 
PCU C2C  C2C   C  0 1 Y N N 10.167 -21.062 42.002 -3.199 -1.743 0.074  C2C  PCU 30 
PCU C3C  C3C   C  0 1 Y N N 11.480 -20.981 41.937 -2.928 -1.623 1.454  C3C  PCU 31 
PCU C4C  C4C   C  0 1 Y N N 11.832 -19.590 41.741 -1.996 -0.638 1.559  C4C  PCU 32 
PCU C5C  C5C   C  0 1 N N N 13.155 -19.143 41.545 -1.764 0.401  2.592  C5C  PCU 33 
PCU C6C  C6C   C  0 1 N N N 14.271 -20.137 41.574 -2.640 0.618  3.664  C6C  PCU 34 
PCU C7C  C7C   C  0 1 N N N 14.388 -21.087 40.515 -2.305 1.556  4.747  C7C  PCU 35 
PCU C8C  C8C   C  0 1 N N N 15.375 -22.016 40.531 -3.044 1.518  5.872  C8C  PCU 36 
PCU NPC  NPC   N  0 1 N N N 16.256 -22.169 41.604 -4.076 0.624  6.001  NPC  PCU 37 
PCU CMC  CMC   C  0 1 N N N 17.236 -23.142 41.537 -4.641 0.377  7.330  CMC  PCU 38 
PCU C9C  C9C   C  0 1 N N N 16.048 -21.258 42.685 -4.595 -0.045 4.922  C9C  PCU 39 
PCU C0C  C0C   C  0 1 N N N 15.075 -20.337 42.684 -3.932 -0.077 3.749  C0C  PCU 40 
PCU ND   "N D" N  0 1 Y N N 12.638 -16.718 41.259 0.332  0.861  1.325  ND   PCU 41 
PCU C1D  C1D   C  0 1 Y N N 13.504 -17.783 41.313 -0.539 1.182  2.394  C1D  PCU 42 
PCU C2D  C2D   C  0 1 Y N N 14.825 -17.263 41.122 0.065  2.228  3.030  C2D  PCU 43 
PCU C3D  C3D   C  0 1 Y N N 14.748 -15.910 40.989 1.449  2.087  2.775  C3D  PCU 44 
PCU C4D  C4D   C  0 1 Y N N 13.365 -15.547 41.080 1.549  1.028  1.932  C4D  PCU 45 
PCU C5D  C5D   C  0 1 N N N 12.810 -14.279 41.002 2.550  -0.111 1.787  C5D  PCU 46 
PCU C6D  C6D   C  0 1 N N N 13.762 -13.131 40.749 3.586  -0.349 2.700  C6D  PCU 47 
PCU C7D  C7D   C  0 1 N N N 14.120 -12.755 39.471 4.616  -1.366 2.440  C7D  PCU 48 
PCU C8D  C8D   C  0 1 N N N 14.931 -11.665 39.278 5.414  -1.740 3.459  C8D  PCU 49 
PCU NPD  NPD   N  0 1 N N N 15.432 -10.851 40.335 5.260  -1.187 4.705  NPD  PCU 50 
PCU CMD  CMD   C  0 1 N N N 16.298 -9.675  40.143 5.901  -1.834 5.852  CMD  PCU 51 
PCU C9D  C9D   C  0 1 N N N 14.973 -11.249 41.602 4.526  -0.047 4.908  C9D  PCU 52 
PCU C0D  C0D   C  0 1 N N N 14.178 -12.316 41.817 3.690  0.410  3.955  C0D  PCU 53 
PCU H2A  H2A   H  0 1 N N N 11.534 -11.569 40.868 3.746  -2.611 0.488  H2A  PCU 54 
PCU H3A  H3A   H  0 1 N N N 9.043  -11.687 41.098 3.199  -2.464 -2.166 H3A  PCU 55 
PCU H7A  H7A   H  0 1 N N N 7.042  -13.316 43.866 1.209  1.524  -5.033 H7A  PCU 56 
PCU H8A  H8A   H  0 1 N N N 5.330  -11.791 44.158 2.899  1.931  -6.740 H8A  PCU 57 
PCU HMA1 1HMA  H  0 0 N N N 3.281  -10.103 41.212 6.387  0.735  -6.387 HMA1 PCU 58 
PCU HMA2 2HMA  H  0 0 N N N 3.055  -10.991 42.742 5.210  1.145  -7.657 HMA2 PCU 59 
PCU HMA3 3HMA  H  0 0 N N N 4.229  -9.698  42.666 5.615  2.339  -6.401 HMA3 PCU 60 
PCU H9A  H9A   H  0 1 N N N 4.735  -11.608 39.832 5.562  -0.824 -4.989 H9A  PCU 61 
PCU H0A  H0A   H  0 1 N N N 6.505  -13.124 39.545 3.989  -1.348 -3.202 H0A  PCU 62 
PCU H2B  H2B   H  0 1 N N N 5.399  -15.706 41.896 0.462  2.587  -4.039 H2B  PCU 63 
PCU H3B  H3B   H  0 1 N N N 5.556  -18.271 42.189 -2.194 2.505  -3.467 H3B  PCU 64 
PCU H7B  H7B   H  0 1 N N N 7.159  -20.758 44.208 -5.012 -1.327 -1.316 H7B  PCU 65 
PCU H8B  H8B   H  0 1 N N N 5.555  -22.565 43.883 -6.503 -2.086 -3.087 H8B  PCU 66 
PCU HMB1 1HMB  H  0 0 N N N 4.143  -23.703 40.424 -5.750 -1.531 -6.672 HMB1 PCU 67 
PCU HMB2 2HMB  H  0 0 N N N 4.923  -24.333 41.901 -5.841 -2.968 -5.626 HMB2 PCU 68 
PCU HMB3 3HMB  H  0 0 N N N 3.623  -23.173 42.047 -7.147 -1.759 -5.593 HMB3 PCU 69 
PCU H9B  H9B   H  0 1 N N N 5.697  -21.895 39.586 -4.470 0.190  -5.992 H9B  PCU 70 
PCU H0B  H0B   H  0 1 N N N 7.271  -20.206 39.902 -2.895 1.055  -4.345 H0B  PCU 71 
PCU H2C  H2C   H  0 1 N N N 9.628  -22.020 42.092 -3.849 -2.464 -0.400 H2C  PCU 72 
PCU H3C  H3C   H  0 1 N N N 12.130 -21.867 42.025 -3.368 -2.193 2.259  H3C  PCU 73 
PCU H7C  H7C   H  0 1 N N N 13.694 -21.103 39.657 -1.489 2.255  4.642  H7C  PCU 74 
PCU H8C  H8C   H  0 1 N N N 15.463 -22.666 39.644 -2.822 2.199  6.681  H8C  PCU 75 
PCU HMC1 1HMC  H  0 0 N N N 17.939 -23.264 42.393 -5.445 -0.354 7.252  HMC1 PCU 76 
PCU HMC2 2HMC  H  0 0 N N N 16.751 -24.124 41.328 -3.863 -0.006 7.989  HMC2 PCU 77 
PCU HMC3 3HMC  H  0 0 N N N 17.829 -22.989 40.605 -5.035 1.308  7.736  HMC3 PCU 78 
PCU H9C  H9C   H  0 1 N N N 16.684 -21.266 43.585 -5.546 -0.549 5.013  H9C  PCU 79 
PCU H0C  H0C   H  0 1 N N N 14.935 -19.740 43.601 -4.335 -0.606 2.898  H0C  PCU 80 
PCU H2D  H2D   H  0 1 N N N 15.771 -17.827 41.082 -0.413 3.004  3.609  H2D  PCU 81 
PCU H3D  H3D   H  0 1 N N N 15.618 -15.249 40.839 2.253  2.692  3.167  H3D  PCU 82 
PCU H7D  H7D   H  0 1 N N N 13.756 -13.327 38.601 4.729  -1.802 1.458  H7D  PCU 83 
PCU H8D  H8D   H  0 1 N N N 15.190 -11.433 38.231 6.181  -2.482 3.293  H8D  PCU 84 
PCU HMD1 1HMD  H  0 0 N N N 16.690 -9.038  40.970 5.679  -1.270 6.758  HMD1 PCU 85 
PCU HMD2 2HMD  H  0 0 N N N 17.178 -10.014 39.549 5.520  -2.850 5.956  HMD2 PCU 86 
PCU HMD3 3HMD  H  0 0 N N N 15.770 -8.996  39.433 6.979  -1.864 5.698  HMD3 PCU 87 
PCU H9D  H9D   H  0 1 N N N 15.260 -10.677 42.500 4.621  0.490  5.840  H9D  PCU 88 
PCU H0D  H0D   H  0 1 N N N 13.870 -12.520 42.856 3.107  1.306  4.112  H0D  PCU 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 
PCU CU  NA   SING N N 1   
PCU CU  NB   SING N N 2   
PCU CU  NC   SING N N 3   
PCU CU  ND   SING N N 4   
PCU NA  C1A  SING Y N 5   
PCU NA  C4A  SING Y N 6   
PCU C1A C2A  DOUB Y N 7   
PCU C1A C5D  SING N N 8   
PCU C2A C3A  SING Y N 9   
PCU C2A H2A  SING N N 10  
PCU C3A C4A  DOUB Y N 11  
PCU C3A H3A  SING N N 12  
PCU C4A C5A  SING N N 13  
PCU C5A C6A  DOUB N N 14  
PCU C5A C1B  SING N N 15  
PCU C6A C7A  SING N N 16  
PCU C6A C0A  SING N N 17  
PCU C7A C8A  DOUB N N 18  
PCU C7A H7A  SING N N 19  
PCU C8A NPA  SING N N 20  
PCU C8A H8A  SING N N 21  
PCU NPA CMA  SING N N 22  
PCU NPA C9A  SING N N 23  
PCU CMA HMA1 SING N N 24  
PCU CMA HMA2 SING N N 25  
PCU CMA HMA3 SING N N 26  
PCU C9A C0A  DOUB N N 27  
PCU C9A H9A  SING N N 28  
PCU C0A H0A  SING N N 29  
PCU NB  C1B  SING Y N 30  
PCU NB  C4B  SING Y N 31  
PCU C1B C2B  DOUB Y N 32  
PCU C2B C3B  SING Y N 33  
PCU C2B H2B  SING N N 34  
PCU C3B C4B  DOUB Y N 35  
PCU C3B H3B  SING N N 36  
PCU C4B C5B  SING N N 37  
PCU C5B C6B  DOUB N N 38  
PCU C5B C1C  SING N N 39  
PCU C6B C7B  SING N N 40  
PCU C6B C0B  SING N N 41  
PCU C7B C8B  DOUB N N 42  
PCU C7B H7B  SING N N 43  
PCU C8B NPB  SING N N 44  
PCU C8B H8B  SING N N 45  
PCU NPB CMB  SING N N 46  
PCU NPB C9B  SING N N 47  
PCU CMB HMB1 SING N N 48  
PCU CMB HMB2 SING N N 49  
PCU CMB HMB3 SING N N 50  
PCU C9B C0B  DOUB N N 51  
PCU C9B H9B  SING N N 52  
PCU C0B H0B  SING N N 53  
PCU NC  C1C  SING Y N 54  
PCU NC  C4C  SING Y N 55  
PCU C1C C2C  DOUB Y N 56  
PCU C2C C3C  SING Y N 57  
PCU C2C H2C  SING N N 58  
PCU C3C C4C  DOUB Y N 59  
PCU C3C H3C  SING N N 60  
PCU C4C C5C  SING N N 61  
PCU C5C C6C  DOUB N N 62  
PCU C5C C1D  SING N N 63  
PCU C6C C7C  SING N N 64  
PCU C6C C0C  SING N N 65  
PCU C7C C8C  DOUB N N 66  
PCU C7C H7C  SING N N 67  
PCU C8C NPC  SING N N 68  
PCU C8C H8C  SING N N 69  
PCU NPC CMC  SING N N 70  
PCU NPC C9C  SING N N 71  
PCU CMC HMC1 SING N N 72  
PCU CMC HMC2 SING N N 73  
PCU CMC HMC3 SING N N 74  
PCU C9C C0C  DOUB N N 75  
PCU C9C H9C  SING N N 76  
PCU C0C H0C  SING N N 77  
PCU ND  C1D  SING Y N 78  
PCU ND  C4D  SING Y N 79  
PCU C1D C2D  DOUB Y N 80  
PCU C2D C3D  SING Y N 81  
PCU C2D H2D  SING N N 82  
PCU C3D C4D  DOUB Y N 83  
PCU C3D H3D  SING N N 84  
PCU C4D C5D  SING N N 85  
PCU C5D C6D  DOUB N N 86  
PCU C6D C7D  SING N N 87  
PCU C6D C0D  SING N N 88  
PCU C7D C8D  DOUB N N 89  
PCU C7D H7D  SING N N 90  
PCU C8D NPD  SING N N 91  
PCU C8D H8D  SING N N 92  
PCU NPD CMD  SING N N 93  
PCU NPD C9D  SING N N 94  
PCU CMD HMD1 SING N N 95  
PCU CMD HMD2 SING N N 96  
PCU CMD HMD3 SING N N 97  
PCU C9D C0D  DOUB N N 98  
PCU C9D H9D  SING N N 99  
PCU C0D H0D  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 
PCU SMILES           ACDLabs              10.04 c56\C(=C1/C=CN(C=C1)C)c%11ccc%12C(=C2/C=CN(C=C2)C)/c%10ccc9C(=C3/C=CN(C=C3)C)/c8ccc7C(=C4/C=CN(C=C4)C)/c(cc5)n6[Cu](n78)(n9%10)n%11%12 
PCU InChI            InChI                1.02b 
;InChI=1/C44H36N8.Cu/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/rC44H36CuN8/c1-46-21-13-29(14-22-46)41-33-5-7-35-42(30-15-23-47(2)24-16-30)37-9-11-39-44(32-19-27-49(4)28-20-32)40-12-10-38-43(31-17-25-48(3)26-18-31)36-8-6-34(41)51(36)45(50(33)35,52(37)39)53(38)40/h5-28H,1-4H3
;
PCU InChIKey         InChI                1.02b VSZLZGDEQJGAOM-OJXSWNCUAK 
PCU SMILES_CANONICAL CACTVS               3.341 CN1C=CC(C=C1)=C2c3ccc4n3[Cu]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 
PCU SMILES           CACTVS               3.341 CN1C=CC(C=C1)=C2c3ccc4n3[Cu]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 
PCU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN1C=CC(=C2c3ccc4n3[Cu]56n7c2ccc7C(=C8C=CN(C=C8)C)c9n5c(cc9)C(=C2C=CN(C=C2)C)c2n6c(cc2)C4=C2C=CN(C=C2)C)C=C1 
PCU SMILES           "OpenEye OEToolkits" 1.5.0 CN1C=CC(=C2c3ccc4n3[Cu]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           PCU 
_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~]copper 
# 
