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 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 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 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" PCU InChI InChI 1.03 "InChI=1S/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" PCU InChIKey InChI 1.03 VSZLZGDEQJGAOM-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 PCU "SYSTEMATIC NAME" ACDLabs 10.04 "[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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PCU "Create component" 1999-07-08 RCSB PCU "Modify descriptor" 2011-06-04 RCSB #