data_CP3 # _chem_comp.id CP3 _chem_comp.name "COPROPORPHYRINOGEN III" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H44 N4 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-10-29 _chem_comp.pdbx_modified_date 2014-03-04 _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 660.757 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CP3 _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 1R3T _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 CP3 O2R O2R O 0 1 N N N 16.011 78.138 62.718 2.053 5.166 2.859 O2R CP3 1 CP3 C63 C63 C 0 1 N N N 16.831 77.205 62.555 2.552 4.993 1.625 C63 CP3 2 CP3 O1R O1R O 0 1 N N N 18.080 77.360 62.506 3.119 5.905 1.070 O1R CP3 3 CP3 C62 C62 C 0 1 N N N 16.262 75.822 62.426 2.406 3.663 0.933 C62 CP3 4 CP3 C61 C61 C 0 1 N N N 15.653 75.438 63.774 3.056 3.734 -0.450 C61 CP3 5 CP3 C18 C18 C 0 1 Y N N 14.152 75.361 63.635 2.910 2.403 -1.142 C18 CP3 6 CP3 C19 C19 C 0 1 Y N N 13.503 74.408 62.941 1.888 2.025 -1.937 C19 CP3 7 CP3 N24 N24 N 0 1 Y N N 12.147 74.667 63.026 2.127 0.752 -2.360 N24 CP3 8 CP3 C20 C20 C 0 1 N N N 14.255 73.312 62.217 0.692 2.866 -2.297 C20 CP3 9 CP3 C1 C1 C 0 1 Y N N 13.497 72.045 61.909 -0.559 2.212 -1.767 C1 CP3 10 CP3 C17 C17 C 0 1 Y N N 13.197 76.242 64.182 3.819 1.328 -1.084 C17 CP3 11 CP3 C86 C86 C 0 1 N N N 13.495 77.457 65.024 5.115 1.296 -0.315 C86 CP3 12 CP3 C16 C16 C 0 1 Y N N 11.968 75.806 63.799 3.314 0.331 -1.839 C16 CP3 13 CP3 C15 C15 C 0 1 N N N 10.652 76.465 64.177 3.957 -1.010 -2.077 C15 CP3 14 CP3 C14 C14 C 0 1 Y N N 9.500 76.073 63.270 3.155 -2.083 -1.387 C14 CP3 15 CP3 N23 N23 N 0 1 Y N N 8.949 74.811 63.161 1.910 -2.507 -1.747 N23 CP3 16 CP3 C13 C13 C 0 1 Y N N 8.810 76.887 62.429 3.544 -2.788 -0.304 C13 CP3 17 CP3 C51 C51 C 0 1 N N N 9.065 78.358 62.219 4.848 -2.638 0.437 C51 CP3 18 CP3 C52 C52 C 0 1 N N N 10.357 78.540 61.426 4.687 -1.599 1.548 C52 CP3 19 CP3 C53 C53 C 0 1 N N N 10.478 79.971 60.952 5.990 -1.449 2.288 C53 CP3 20 CP3 O2M O2M O 0 1 N N N 10.044 80.255 59.810 6.086 -0.586 3.312 O2M CP3 21 CP3 O1M O1M O 0 1 N N N 11.005 80.817 61.717 6.950 -2.107 1.961 O1M CP3 22 CP3 C12 C12 C 0 1 Y N N 7.814 76.119 61.785 2.506 -3.689 0.006 C12 CP3 23 CP3 C81 C81 C 0 1 N N N 6.828 76.637 60.766 2.497 -4.682 1.140 C81 CP3 24 CP3 C11 C11 C 0 1 Y N N 7.923 74.849 62.246 1.523 -3.500 -0.897 C11 CP3 25 CP3 C10 C10 C 0 1 N N N 7.100 73.644 61.858 0.225 -4.262 -0.960 C10 CP3 26 CP3 C6 C6 C 0 1 Y N N 7.955 72.688 61.040 -0.930 -3.320 -0.745 C6 CP3 27 CP3 N22 N22 N 0 1 Y N N 8.934 71.865 61.562 -1.255 -2.256 -1.531 N22 CP3 28 CP3 C7 C7 C 0 1 Y N N 7.909 72.473 59.700 -1.824 -3.386 0.264 C7 CP3 29 CP3 C7A C7A C 0 1 N N N 6.986 73.165 58.721 -1.838 -4.402 1.378 C7A CP3 30 CP3 C8 C8 C 0 1 Y N N 8.882 71.491 59.381 -2.740 -2.331 0.087 C8 CP3 31 CP3 C41 C41 C 0 1 N N N 9.183 70.963 57.987 -3.915 -2.011 0.973 C41 CP3 32 CP3 C42 C42 C 0 1 N N N 10.354 71.740 57.374 -5.171 -2.687 0.419 C42 CP3 33 CP3 C43 C43 C 0 1 N N N 9.872 72.998 56.667 -6.363 -2.293 1.252 C43 CP3 34 CP3 O28 O28 O 0 1 N N N 10.093 74.119 57.201 -7.560 -2.856 1.021 O28 CP3 35 CP3 O18 O18 O 0 1 N N N 9.282 72.893 55.566 -6.242 -1.469 2.128 O18 CP3 36 CP3 C9 C9 C 0 1 Y N N 9.509 71.139 60.543 -2.371 -1.659 -1.023 C9 CP3 37 CP3 C5 C5 C 0 1 N N N 10.604 70.093 60.729 -3.076 -0.462 -1.605 C5 CP3 38 CP3 C4 C4 C 0 1 Y N N 11.917 70.617 61.251 -2.203 0.758 -1.464 C4 CP3 39 CP3 N21 N21 N 0 1 Y N N 12.220 71.951 61.408 -1.058 1.005 -2.161 N21 CP3 40 CP3 C3 C3 C 0 1 Y N N 13.010 69.881 61.637 -2.419 1.793 -0.627 C3 CP3 41 CP3 C2 C2 C 0 1 Y N N 14.007 70.797 62.045 -1.375 2.718 -0.821 C2 CP3 42 CP3 C2A C2A C 0 1 N N N 15.391 70.448 62.558 -1.203 4.032 -0.102 C2A CP3 43 CP3 C31 C31 C 0 1 N N N 13.183 68.364 61.642 -3.568 1.933 0.338 C31 CP3 44 CP3 C32 C32 C 0 1 N N N 14.223 67.912 60.598 -4.766 2.554 -0.383 C32 CP3 45 CP3 C33 C33 C 0 1 N N N 13.670 68.033 59.179 -5.882 2.783 0.604 C33 CP3 46 CP3 O13 O13 O 0 1 N N N 14.406 67.872 58.172 -5.700 2.577 1.780 O13 CP3 47 CP3 O23 O23 O 0 1 N N N 12.447 68.283 59.068 -7.078 3.216 0.175 O23 CP3 48 CP3 HOR HOR H 0 1 N N N 16.479 78.961 62.796 2.171 6.037 3.263 HOR CP3 49 CP3 H621 H621 H 0 0 N N N 15.485 75.808 61.647 2.894 2.889 1.525 H621 CP3 50 CP3 H622 H622 H 0 0 N N N 17.060 75.113 62.160 1.348 3.424 0.825 H622 CP3 51 CP3 H611 H611 H 0 0 N N N 16.044 74.459 64.089 2.568 4.507 -1.042 H611 CP3 52 CP3 H612 H612 H 0 0 N N N 15.915 76.197 64.526 4.114 3.972 -0.342 H612 CP3 53 CP3 HN4 HN4 H 0 1 N N N 11.420 74.126 62.603 1.547 0.230 -2.937 HN4 CP3 54 CP3 H201 H201 H 0 0 N N N 14.607 73.728 61.261 0.798 3.857 -1.855 H201 CP3 55 CP3 H202 H202 H 0 0 N N N 15.120 73.038 62.839 0.624 2.957 -3.381 H202 CP3 56 CP3 H861 H861 H 0 0 N N N 13.622 78.334 64.372 4.932 0.915 0.690 H861 CP3 57 CP3 H862 H862 H 0 0 N N N 12.661 77.635 65.719 5.825 0.647 -0.827 H862 CP3 58 CP3 H863 H863 H 0 0 N N N 14.420 77.289 65.596 5.525 2.304 -0.252 H863 CP3 59 CP3 H151 H151 H 0 0 N N N 10.399 76.174 65.207 3.990 -1.213 -3.147 H151 CP3 60 CP3 H152 H152 H 0 0 N N N 10.781 77.556 64.125 4.972 -1.003 -1.678 H152 CP3 61 CP3 HN3 HN3 H 0 1 N N N 9.248 74.001 63.666 1.386 -2.159 -2.485 HN3 CP3 62 CP3 H511 H511 H 0 0 N N N 8.226 78.800 61.661 5.129 -3.596 0.873 H511 CP3 63 CP3 H512 H512 H 0 0 N N N 9.160 78.857 63.195 5.624 -2.313 -0.256 H512 CP3 64 CP3 H521 H521 H 0 0 N N N 11.216 78.296 62.068 4.405 -0.641 1.111 H521 CP3 65 CP3 H522 H522 H 0 0 N N N 10.347 77.868 60.555 3.911 -1.924 2.240 H522 CP3 66 CP3 HOM HOM H 0 1 N N N 10.180 81.180 59.640 6.942 -0.525 3.756 HOM CP3 67 CP3 H811 H811 H 0 0 N N N 7.257 76.540 59.758 2.067 -4.217 2.027 H811 CP3 68 CP3 H812 H812 H 0 0 N N N 5.898 76.053 60.826 1.900 -5.549 0.858 H812 CP3 69 CP3 H813 H813 H 0 0 N N N 6.610 77.695 60.972 3.518 -4.998 1.354 H813 CP3 70 CP3 H101 H101 H 0 0 N N N 6.746 73.134 62.766 0.129 -4.735 -1.938 H101 CP3 71 CP3 H102 H102 H 0 0 N N N 6.236 73.968 61.259 0.216 -5.029 -0.186 H102 CP3 72 CP3 HN2 HN2 H 0 1 N N N 9.186 71.806 62.528 -0.772 -1.970 -2.322 HN2 CP3 73 CP3 H7A1 H7A1 H 0 0 N N N 7.470 74.077 58.342 -1.245 -4.033 2.214 H7A1 CP3 74 CP3 H7A2 H7A2 H 0 0 N N N 6.769 72.489 57.881 -2.865 -4.567 1.705 H7A2 CP3 75 CP3 H7A3 H7A3 H 0 0 N N N 6.047 73.432 59.228 -1.416 -5.341 1.019 H7A3 CP3 76 CP3 H411 H411 H 0 0 N N N 9.446 69.897 58.050 -3.720 -2.378 1.981 H411 CP3 77 CP3 H412 H412 H 0 0 N N N 8.293 71.084 57.352 -4.066 -0.932 1.002 H412 CP3 78 CP3 H421 H421 H 0 0 N N N 11.054 72.024 58.174 -5.328 -2.372 -0.613 H421 CP3 79 CP3 H422 H422 H 0 0 N N N 10.870 71.096 56.647 -5.046 -3.769 0.453 H422 CP3 80 CP3 HO8 HO8 H 0 1 N N N 9.750 74.808 56.645 -8.277 -2.628 1.628 HO8 CP3 81 CP3 H51 H51 H 0 1 N N N 10.234 69.337 61.438 -3.283 -0.640 -2.660 H51 CP3 82 CP3 H52 H52 H 0 1 N N N 10.791 69.620 59.753 -4.014 -0.300 -1.074 H52 CP3 83 CP3 HN1 HN1 H 0 1 N N N 11.616 72.719 61.195 -0.663 0.420 -2.826 HN1 CP3 84 CP3 H2A1 H2A1 H 0 0 N N N 15.357 70.325 63.651 -1.714 4.819 -0.657 H2A1 CP3 85 CP3 H2A2 H2A2 H 0 0 N N N 15.728 69.510 62.093 -1.629 3.957 0.898 H2A2 CP3 86 CP3 H2A3 H2A3 H 0 0 N N N 16.092 71.257 62.302 -0.142 4.269 -0.029 H2A3 CP3 87 CP3 H311 H311 H 0 0 N N N 13.517 68.045 62.641 -3.843 0.950 0.720 H311 CP3 88 CP3 H312 H312 H 0 0 N N N 12.216 67.893 61.411 -3.270 2.575 1.167 H312 CP3 89 CP3 H321 H321 H 0 0 N N N 15.120 68.543 60.689 -4.471 3.506 -0.825 H321 CP3 90 CP3 H322 H322 H 0 0 N N N 14.492 66.863 60.790 -5.108 1.880 -1.168 H322 CP3 91 CP3 HO3 HO3 H 0 1 N N N 12.214 68.322 58.148 -7.739 3.420 0.851 HO3 CP3 92 # 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 CP3 O2R C63 SING N N 1 CP3 O2R HOR SING N N 2 CP3 C63 O1R DOUB N N 3 CP3 C63 C62 SING N N 4 CP3 C62 C61 SING N N 5 CP3 C62 H621 SING N N 6 CP3 C62 H622 SING N N 7 CP3 C61 C18 SING N N 8 CP3 C61 H611 SING N N 9 CP3 C61 H612 SING N N 10 CP3 C18 C19 DOUB Y N 11 CP3 C18 C17 SING Y N 12 CP3 C19 N24 SING Y N 13 CP3 C19 C20 SING N N 14 CP3 N24 C16 SING Y N 15 CP3 N24 HN4 SING N N 16 CP3 C20 C1 SING N N 17 CP3 C20 H201 SING N N 18 CP3 C20 H202 SING N N 19 CP3 C1 N21 SING Y N 20 CP3 C1 C2 DOUB Y N 21 CP3 C17 C86 SING N N 22 CP3 C17 C16 DOUB Y N 23 CP3 C86 H861 SING N N 24 CP3 C86 H862 SING N N 25 CP3 C86 H863 SING N N 26 CP3 C16 C15 SING N N 27 CP3 C15 C14 SING N N 28 CP3 C15 H151 SING N N 29 CP3 C15 H152 SING N N 30 CP3 C14 N23 SING Y N 31 CP3 C14 C13 DOUB Y N 32 CP3 N23 C11 SING Y N 33 CP3 N23 HN3 SING N N 34 CP3 C13 C51 SING N N 35 CP3 C13 C12 SING Y N 36 CP3 C51 C52 SING N N 37 CP3 C51 H511 SING N N 38 CP3 C51 H512 SING N N 39 CP3 C52 C53 SING N N 40 CP3 C52 H521 SING N N 41 CP3 C52 H522 SING N N 42 CP3 C53 O2M SING N N 43 CP3 C53 O1M DOUB N N 44 CP3 O2M HOM SING N N 45 CP3 C12 C81 SING N N 46 CP3 C12 C11 DOUB Y N 47 CP3 C81 H811 SING N N 48 CP3 C81 H812 SING N N 49 CP3 C81 H813 SING N N 50 CP3 C11 C10 SING N N 51 CP3 C10 C6 SING N N 52 CP3 C10 H101 SING N N 53 CP3 C10 H102 SING N N 54 CP3 C6 N22 SING Y N 55 CP3 C6 C7 DOUB Y N 56 CP3 N22 C9 SING Y N 57 CP3 N22 HN2 SING N N 58 CP3 C7 C7A SING N N 59 CP3 C7 C8 SING Y N 60 CP3 C7A H7A1 SING N N 61 CP3 C7A H7A2 SING N N 62 CP3 C7A H7A3 SING N N 63 CP3 C8 C41 SING N N 64 CP3 C8 C9 DOUB Y N 65 CP3 C41 C42 SING N N 66 CP3 C41 H411 SING N N 67 CP3 C41 H412 SING N N 68 CP3 C42 C43 SING N N 69 CP3 C42 H421 SING N N 70 CP3 C42 H422 SING N N 71 CP3 C43 O28 SING N N 72 CP3 C43 O18 DOUB N N 73 CP3 O28 HO8 SING N N 74 CP3 C9 C5 SING N N 75 CP3 C5 C4 SING N N 76 CP3 C5 H51 SING N N 77 CP3 C5 H52 SING N N 78 CP3 C4 N21 SING Y N 79 CP3 C4 C3 DOUB Y N 80 CP3 N21 HN1 SING N N 81 CP3 C3 C2 SING Y N 82 CP3 C3 C31 SING N N 83 CP3 C2 C2A SING N N 84 CP3 C2A H2A1 SING N N 85 CP3 C2A H2A2 SING N N 86 CP3 C2A H2A3 SING N N 87 CP3 C31 C32 SING N N 88 CP3 C31 H311 SING N N 89 CP3 C31 H312 SING N N 90 CP3 C32 C33 SING N N 91 CP3 C32 H321 SING N N 92 CP3 C32 H322 SING N N 93 CP3 C33 O13 DOUB N N 94 CP3 C33 O23 SING N N 95 CP3 O23 HO3 SING N N 96 # 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 CP3 SMILES ACDLabs 12.01 "O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3nc(c(c3CCC(=O)O)C)Cc4nc(c(c4C)CCC(=O)O)C5)CCC(=O)O)C)C" CP3 InChI InChI 1.03 "InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)" CP3 InChIKey InChI 1.03 NIUVHXTXUXOFEB-UHFFFAOYSA-N CP3 SMILES_CANONICAL CACTVS 3.370 "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C" CP3 SMILES CACTVS 3.370 "Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C" CP3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c2[nH]c(c1CCC(=O)O)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C2)C)CCC(=O)O)CCC(=O)O)C)CCC(=O)O)C" CP3 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c2[nH]c(c1CCC(=O)O)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C2)C)CCC(=O)O)CCC(=O)O)C)CCC(=O)O)C" # 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 CP3 "SYSTEMATIC NAME" ACDLabs 12.01 ;3,3',3'',3'''-(3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid ; CP3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[8,12,17-tris(3-hydroxy-3-oxopropyl)-3,7,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CP3 "Create component" 2003-10-29 RCSB CP3 "Modify descriptor" 2011-06-04 RCSB CP3 "Modify name" 2014-03-04 RCSB #