data_1CP # _chem_comp.id 1CP _chem_comp.name "COPROPORPHYRINOGEN I" _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 2003-10-14 _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 1CP _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 1R3Q _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 1CP O18 O18 O 0 1 N N N 4.153 72.063 58.901 -2.105 6.629 2.631 O18 1CP 1 1CP C43 C43 C 0 1 N N N 4.989 72.976 59.113 -2.200 6.271 1.341 C43 1CP 2 1CP O28 O28 O 0 1 N N N 4.903 74.138 58.649 -2.481 7.095 0.504 O28 1CP 3 1CP C42 C42 C 0 1 N N N 6.161 72.618 60.002 -1.955 4.839 0.937 C42 1CP 4 1CP C41 C41 C 0 1 N N N 7.289 73.650 60.105 -2.125 4.701 -0.577 C41 1CP 5 1CP C8 C8 C 0 1 Y N N 8.174 73.005 61.167 -1.880 3.270 -0.982 C8 1CP 6 1CP C7 C7 C 0 1 Y N N 9.082 71.946 60.914 -2.847 2.249 -1.062 C7 1CP 7 1CP C7A C7A C 0 1 N N N 9.392 71.326 59.545 -4.316 2.386 -0.757 C7A 1CP 8 1CP C9 C9 C 0 1 Y N N 8.208 73.319 62.503 -0.696 2.733 -1.339 C9 1CP 9 1CP C10 C10 C 0 1 N N N 7.434 74.366 63.291 0.623 3.459 -1.408 C10 1CP 10 1CP N22 N22 N 0 1 Y N N 9.142 72.482 63.080 -0.895 1.415 -1.627 N22 1CP 11 1CP C6 C6 C 0 1 Y N N 9.703 71.631 62.108 -2.217 1.125 -1.460 C6 1CP 12 1CP C5 C5 C 0 1 N N N 10.691 70.533 62.406 -2.863 -0.215 -1.692 C5 1CP 13 1CP C4 C4 C 0 1 Y N N 12.007 70.917 63.015 -2.639 -1.103 -0.495 C4 1CP 14 1CP N21 N21 N 0 1 Y N N 12.279 72.116 63.637 -1.445 -1.626 -0.094 N21 1CP 15 1CP C3 C3 C 0 1 Y N N 13.128 70.130 63.049 -3.591 -1.517 0.367 C3 1CP 16 1CP C31 C31 C 0 1 N N N 13.236 68.678 62.585 -5.056 -1.170 0.311 C31 1CP 17 1CP C32 C32 C 0 1 N N N 14.283 68.353 61.544 -5.795 -2.211 -0.533 C32 1CP 18 1CP C33 C33 C 0 1 N N N 13.665 68.444 60.162 -7.261 -1.864 -0.589 C33 1CP 19 1CP O23 O23 O 0 1 N N N 14.376 68.112 59.173 -7.672 -0.885 -0.013 O23 1CP 20 1CP O13 O13 O 0 1 N N N 12.476 68.915 60.103 -8.109 -2.643 -1.279 O13 1CP 21 1CP C2 C2 C 0 1 Y N N 14.119 70.885 63.716 -2.964 -2.334 1.327 C2 1CP 22 1CP C2A C2A C 0 1 N N N 15.543 70.458 64.026 -3.635 -3.022 2.488 C2A 1CP 23 1CP C1 C1 C 0 1 Y N N 13.578 72.073 64.041 -1.651 -2.387 1.017 C1 1CP 24 1CP C20 C20 C 0 1 N N N 14.376 73.107 64.764 -0.605 -3.165 1.771 C20 1CP 25 1CP C19 C19 C 0 1 Y N N 13.694 74.356 65.220 0.738 -2.501 1.624 C19 1CP 26 1CP N24 N24 N 0 1 Y N N 12.351 74.530 65.551 1.016 -1.187 1.858 N24 1CP 27 1CP C18 C18 C 0 1 Y N N 14.343 75.544 65.350 1.879 -3.111 1.238 C18 1CP 28 1CP C61 C61 C 0 1 N N N 15.833 75.862 65.092 2.034 -4.564 0.873 C61 1CP 29 1CP C62 C62 C 0 1 N N N 16.031 76.924 63.958 1.789 -4.743 -0.626 C62 1CP 30 1CP C63 C63 C 0 1 N N N 17.473 77.091 63.516 1.944 -6.196 -0.992 C63 1CP 31 1CP O1R O1R O 0 1 N N N 17.861 76.545 62.444 1.773 -6.591 -2.263 O1R 1CP 32 1CP O2R O2R O 0 1 N N N 18.265 77.760 64.233 2.222 -7.007 -0.140 O2R 1CP 33 1CP C17 C17 C 0 1 Y N N 13.385 76.474 65.805 2.898 -2.138 1.240 C17 1CP 34 1CP C86 C86 C 0 1 N N N 13.752 77.915 66.098 4.344 -2.361 0.878 C86 1CP 35 1CP C16 C16 C 0 1 Y N N 12.167 75.844 65.913 2.342 -0.971 1.626 C16 1CP 36 1CP C15 C15 C 0 1 N N N 10.842 76.392 66.378 3.066 0.341 1.778 C15 1CP 37 1CP C14 C14 C 0 1 Y N N 9.854 76.366 65.210 2.762 1.224 0.595 C14 1CP 38 1CP N23 N23 N 0 1 Y N N 9.147 75.258 64.900 1.597 1.901 0.383 N23 1CP 39 1CP C11 C11 C 0 1 Y N N 8.332 75.464 63.807 1.700 2.591 -0.809 C11 1CP 40 1CP C12 C12 C 0 1 Y N N 8.575 76.747 63.410 2.917 2.355 -1.340 C12 1CP 41 1CP C81 C81 C 0 1 N N N 7.893 77.451 62.245 3.449 2.915 -2.634 C81 1CP 42 1CP C13 C13 C 0 1 Y N N 9.515 77.345 64.308 3.593 1.483 -0.434 C13 1CP 43 1CP C91 C91 C 0 1 N N N 10.121 78.751 64.202 4.990 0.946 -0.610 C91 1CP 44 1CP C92 C92 C 0 1 N N N 9.346 79.920 64.833 5.998 1.949 -0.045 C92 1CP 45 1CP C53 C53 C 0 1 N N N 9.907 81.318 64.542 7.394 1.408 -0.212 C53 1CP 46 1CP O2M O2M O 0 1 N N N 9.542 81.874 63.458 7.566 0.329 -0.729 O2M 1CP 47 1CP O1M O1M O 0 1 N N N 10.679 81.906 65.348 8.447 2.123 0.214 O1M 1CP 48 1CP H18 H18 H 0 1 N N N 3.459 72.392 58.342 -2.271 7.558 2.842 H18 1CP 49 1CP H421 H421 H 0 0 N N N 5.770 72.449 61.016 -0.942 4.551 1.217 H421 1CP 50 1CP H422 H422 H 0 0 N N N 6.598 71.685 59.617 -2.670 4.192 1.443 H422 1CP 51 1CP H411 H411 H 0 0 N N N 7.822 73.764 59.149 -3.138 4.990 -0.858 H411 1CP 52 1CP H412 H412 H 0 0 N N N 6.912 74.630 60.433 -1.409 5.349 -1.084 H412 1CP 53 1CP H7A1 H7A1 H 0 0 N N N 10.202 71.891 59.061 -4.851 2.667 -1.665 H7A1 1CP 54 1CP H7A2 H7A2 H 0 0 N N N 9.704 70.280 59.679 -4.701 1.436 -0.388 H7A2 1CP 55 1CP H7A3 H7A3 H 0 0 N N N 8.492 71.363 58.914 -4.460 3.156 0.001 H7A3 1CP 56 1CP H101 H101 H 0 0 N N N 6.670 74.810 62.636 0.867 3.675 -2.448 H101 1CP 57 1CP H102 H102 H 0 0 N N N 6.944 73.877 64.146 0.555 4.392 -0.848 H102 1CP 58 1CP H22 H22 H 0 1 N N N 9.386 72.480 64.050 -0.210 0.788 -1.908 H22 1CP 59 1CP H51 H51 H 0 1 N N N 10.202 69.832 63.098 -3.933 -0.079 -1.847 H51 1CP 60 1CP H52 H52 H 0 1 N N N 10.907 70.020 61.457 -2.426 -0.681 -2.575 H52 1CP 61 1CP H21 H21 H 0 1 N N N 11.642 72.875 63.767 -0.590 -1.480 -0.529 H21 1CP 62 1CP H311 H311 H 0 0 N N N 13.452 68.064 63.472 -5.467 -1.164 1.321 H311 1CP 63 1CP H312 H312 H 0 0 N N N 12.259 68.391 62.170 -5.180 -0.185 -0.138 H312 1CP 64 1CP H321 H321 H 0 0 N N N 15.113 69.070 61.623 -5.385 -2.217 -1.543 H321 1CP 65 1CP H322 H322 H 0 0 N N N 14.662 67.334 61.710 -5.672 -3.197 -0.084 H322 1CP 66 1CP H13 H13 H 0 1 N N N 12.205 68.978 59.195 -9.039 -2.380 -1.286 H13 1CP 67 1CP H2A1 H2A1 H 0 0 N N N 16.202 70.745 63.193 -3.969 -4.013 2.179 H2A1 1CP 68 1CP H2A2 H2A2 H 0 0 N N N 15.881 70.952 64.949 -2.928 -3.118 3.312 H2A2 1CP 69 1CP H2A3 H2A3 H 0 0 N N N 15.577 69.367 64.161 -4.494 -2.434 2.812 H2A3 1CP 70 1CP H201 H201 H 0 0 N N N 14.796 72.624 65.658 -0.875 -3.206 2.826 H201 1CP 71 1CP H202 H202 H 0 0 N N N 15.193 73.412 64.093 -0.553 -4.179 1.374 H202 1CP 72 1CP H24 H24 H 0 1 N N N 11.645 73.823 65.529 0.376 -0.516 2.143 H24 1CP 73 1CP H611 H611 H 0 0 N N N 16.277 76.250 66.021 3.043 -4.895 1.118 H611 1CP 74 1CP H612 H612 H 0 0 N N N 16.347 74.934 64.800 1.311 -5.159 1.433 H612 1CP 75 1CP H621 H621 H 0 0 N N N 15.435 76.615 63.086 0.779 -4.412 -0.871 H621 1CP 76 1CP H622 H622 H 0 0 N N N 15.667 77.895 64.325 2.511 -4.148 -1.186 H622 1CP 77 1CP H1R H1R H 0 1 N N N 18.783 76.729 62.310 1.883 -7.534 -2.449 H1R 1CP 78 1CP H861 H861 H 0 0 N N N 13.622 78.519 65.188 4.499 -2.105 -0.170 H861 1CP 79 1CP H862 H862 H 0 0 N N N 13.100 78.305 66.893 4.976 -1.731 1.504 H862 1CP 80 1CP H863 H863 H 0 0 N N N 14.801 77.967 66.426 4.602 -3.408 1.038 H863 1CP 81 1CP H151 H151 H 0 0 N N N 10.456 75.773 67.201 2.737 0.834 2.693 H151 1CP 82 1CP H152 H152 H 0 0 N N N 10.973 77.427 66.727 4.139 0.160 1.829 H152 1CP 83 1CP H23 H23 H 0 1 N N N 9.207 74.395 65.401 0.825 1.895 0.970 H23 1CP 84 1CP H811 H811 H 0 0 N N N 6.968 77.932 62.597 3.954 3.861 -2.440 H811 1CP 85 1CP H812 H812 H 0 0 N N N 8.569 78.215 61.832 4.155 2.209 -3.072 H812 1CP 86 1CP H813 H813 H 0 0 N N N 7.650 76.716 61.464 2.622 3.079 -3.326 H813 1CP 87 1CP H911 H911 H 0 0 N N N 11.111 78.718 64.681 5.084 -0.002 -0.079 H911 1CP 88 1CP H912 H912 H 0 0 N N N 10.239 78.977 63.132 5.189 0.789 -1.670 H912 1CP 89 1CP H921 H921 H 0 0 N N N 8.313 79.884 64.457 5.908 2.894 -0.581 H921 1CP 90 1CP H922 H922 H 0 0 N N N 9.344 79.776 65.924 5.795 2.111 1.013 H922 1CP 91 1CP H1M H1M H 0 1 N N N 10.903 82.763 65.004 9.323 1.734 0.086 H1M 1CP 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 1CP O18 C43 SING N N 1 1CP O18 H18 SING N N 2 1CP C43 O28 DOUB N N 3 1CP C43 C42 SING N N 4 1CP C42 C41 SING N N 5 1CP C42 H421 SING N N 6 1CP C42 H422 SING N N 7 1CP C41 C8 SING N N 8 1CP C41 H411 SING N N 9 1CP C41 H412 SING N N 10 1CP C8 C7 SING Y N 11 1CP C8 C9 DOUB Y N 12 1CP C7 C7A SING N N 13 1CP C7 C6 DOUB Y N 14 1CP C7A H7A1 SING N N 15 1CP C7A H7A2 SING N N 16 1CP C7A H7A3 SING N N 17 1CP C9 C10 SING N N 18 1CP C9 N22 SING Y N 19 1CP C10 C11 SING N N 20 1CP C10 H101 SING N N 21 1CP C10 H102 SING N N 22 1CP N22 C6 SING Y N 23 1CP N22 H22 SING N N 24 1CP C6 C5 SING N N 25 1CP C5 C4 SING N N 26 1CP C5 H51 SING N N 27 1CP C5 H52 SING N N 28 1CP C4 N21 SING Y N 29 1CP C4 C3 DOUB Y N 30 1CP N21 C1 SING Y N 31 1CP N21 H21 SING N N 32 1CP C3 C31 SING N N 33 1CP C3 C2 SING Y N 34 1CP C31 C32 SING N N 35 1CP C31 H311 SING N N 36 1CP C31 H312 SING N N 37 1CP C32 C33 SING N N 38 1CP C32 H321 SING N N 39 1CP C32 H322 SING N N 40 1CP C33 O23 DOUB N N 41 1CP C33 O13 SING N N 42 1CP O13 H13 SING N N 43 1CP C2 C2A SING N N 44 1CP C2 C1 DOUB Y N 45 1CP C2A H2A1 SING N N 46 1CP C2A H2A2 SING N N 47 1CP C2A H2A3 SING N N 48 1CP C1 C20 SING N N 49 1CP C20 C19 SING N N 50 1CP C20 H201 SING N N 51 1CP C20 H202 SING N N 52 1CP C19 N24 SING Y N 53 1CP C19 C18 DOUB Y N 54 1CP N24 C16 SING Y N 55 1CP N24 H24 SING N N 56 1CP C18 C61 SING N N 57 1CP C18 C17 SING Y N 58 1CP C61 C62 SING N N 59 1CP C61 H611 SING N N 60 1CP C61 H612 SING N N 61 1CP C62 C63 SING N N 62 1CP C62 H621 SING N N 63 1CP C62 H622 SING N N 64 1CP C63 O1R SING N N 65 1CP C63 O2R DOUB N N 66 1CP O1R H1R SING N N 67 1CP C17 C86 SING N N 68 1CP C17 C16 DOUB Y N 69 1CP C86 H861 SING N N 70 1CP C86 H862 SING N N 71 1CP C86 H863 SING N N 72 1CP C16 C15 SING N N 73 1CP C15 C14 SING N N 74 1CP C15 H151 SING N N 75 1CP C15 H152 SING N N 76 1CP C14 N23 SING Y N 77 1CP C14 C13 DOUB Y N 78 1CP N23 C11 SING Y N 79 1CP N23 H23 SING N N 80 1CP C11 C12 DOUB Y N 81 1CP C12 C81 SING N N 82 1CP C12 C13 SING Y N 83 1CP C81 H811 SING N N 84 1CP C81 H812 SING N N 85 1CP C81 H813 SING N N 86 1CP C13 C91 SING N N 87 1CP C91 C92 SING N N 88 1CP C91 H911 SING N N 89 1CP C91 H912 SING N N 90 1CP C92 C53 SING N N 91 1CP C92 H921 SING N N 92 1CP C92 H922 SING N N 93 1CP C53 O2M DOUB N N 94 1CP C53 O1M SING N N 95 1CP O1M H1M 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 1CP SMILES ACDLabs 12.01 "O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3nc(c(c3C)CCC(=O)O)Cc4nc(c(c4C)CCC(=O)O)C5)CCC(=O)O)C)C" 1CP InChI InChI 1.03 "InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)" 1CP InChIKey InChI 1.03 WIUGGJKHYQIGNH-UHFFFAOYSA-N 1CP 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(C)c3CCC(O)=O" 1CP 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(C)c3CCC(O)=O" 1CP 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)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)C" 1CP 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)CCC(=O)O)C)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 1CP "SYSTEMATIC NAME" ACDLabs 12.01 ;3,3',3'',3'''-(3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl)tetrapropanoic acid ; 1CP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[7,12,17-tris(3-hydroxy-3-oxopropyl)-3,8,13,18-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 1CP "Create component" 2003-10-14 RCSB 1CP "Modify descriptor" 2011-06-04 RCSB 1CP "Modify name" 2014-03-04 RCSB #