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 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 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 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" PNI InChI InChI 1.03 "InChI=1S/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" PNI InChIKey InChI 1.03 KZZFAYDWICISAM-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 PNI "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~]nickel" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PNI "Create component" 2000-03-17 RCSB PNI "Modify descriptor" 2011-06-04 RCSB #