data_1CP
# 
_chem_comp.id                                    1CP 
_chem_comp.name                                  "COPROPORPHYRIN 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                    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                        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        ? 
_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 -2.900 -1.481 7.811  O18  1CP 1  
1CP C43  C43  C 0 1 N N N 4.989  72.976 59.113 -2.802 -1.763 6.503  C43  1CP 2  
1CP O28  O28  O 0 1 N N N 4.903  74.138 58.649 -3.678 -2.385 5.951  O28  1CP 3  
1CP C42  C42  C 0 1 N N N 6.161  72.618 60.002 -1.598 -1.302 5.722  C42  1CP 4  
1CP C41  C41  C 0 1 N N N 7.289  73.650 60.105 -1.733 -1.750 4.265  C41  1CP 5  
1CP C8   C8   C 0 1 Y N N 8.174  73.005 61.167 -0.536 -1.278 3.481  C8   1CP 6  
1CP C7   C7   C 0 1 Y N N 9.082  71.946 60.914 0.678  -1.970 3.316  C7   1CP 7  
1CP C7A  C7A  C 0 1 N N N 9.392  71.326 59.545 1.022  -3.318 3.895  C7A  1CP 8  
1CP C9   C9   C 0 1 Y N N 8.208  73.319 62.503 -0.430 -0.115 2.812  C9   1CP 9  
1CP C10  C10  C 0 1 N N N 7.434  74.366 63.291 -1.499 0.945  2.720  C10  1CP 10 
1CP N22  N22  N 0 1 Y N N 9.142  72.482 63.080 0.800  -0.065 2.228  N22  1CP 11 
1CP C6   C6   C 0 1 Y N N 9.703  71.631 62.108 1.476  -1.209 2.539  C6   1CP 12 
1CP C5   C5   C 0 1 N N N 10.691 70.533 62.406 2.869  -1.565 2.098  C5   1CP 13 
1CP C4   C4   C 0 1 Y N N 12.007 70.917 63.015 3.196  -0.845 0.814  C4   1CP 14 
1CP N21  N21  N 0 1 Y N N 12.279 72.116 63.637 2.638  -1.085 -0.405 N21  1CP 15 
1CP C3   C3   C 0 1 Y N N 13.128 70.130 63.049 4.093  0.153  0.679  C3   1CP 16 
1CP C31  C31  C 0 1 N N N 13.236 68.678 62.585 4.933  0.753  1.777  C31  1CP 17 
1CP C32  C32  C 0 1 N N N 14.283 68.353 61.544 4.180  1.923  2.414  C32  1CP 18 
1CP C33  C33  C 0 1 N N N 13.665 68.444 60.162 5.019  2.523  3.512  C33  1CP 19 
1CP O23  O23  O 0 1 N N N 14.376 68.112 59.173 6.108  2.062  3.760  O23  1CP 20 
1CP O13  O13  O 0 1 N N N 12.476 68.915 60.103 4.558  3.569  4.214  O13  1CP 21 
1CP C2   C2   C 0 1 Y N N 14.119 70.885 63.716 4.099  0.532  -0.677 C2   1CP 22 
1CP C2A  C2A  C 0 1 N N N 15.543 70.458 64.026 4.949  1.611  -1.298 C2A  1CP 23 
1CP C1   C1   C 0 1 Y N N 13.578 72.073 64.041 3.204  -0.247 -1.320 C1   1CP 24 
1CP C20  C20  C 0 1 N N N 14.376 73.107 64.764 2.895  -0.201 -2.792 C20  1CP 25 
1CP C19  C19  C 0 1 Y N N 13.694 74.356 65.220 1.432  0.102  -2.995 C19  1CP 26 
1CP N24  N24  N 0 1 Y N N 12.351 74.530 65.551 0.696  1.003  -2.285 N24  1CP 27 
1CP C18  C18  C 0 1 Y N N 14.343 75.544 65.350 0.627  -0.472 -3.911 C18  1CP 28 
1CP C61  C61  C 0 1 N N N 15.833 75.862 65.092 1.026  -1.524 -4.913 C61  1CP 29 
1CP C62  C62  C 0 1 N N N 16.031 76.924 63.958 1.504  -0.848 -6.200 C62  1CP 30 
1CP C63  C63  C 0 1 N N N 17.473 77.091 63.516 1.903  -1.900 -7.202 C63  1CP 31 
1CP O1R  O1R  O 0 1 N N N 17.861 76.545 62.444 2.356  -1.537 -8.412 O1R  1CP 32 
1CP O2R  O2R  O 0 1 N N N 18.265 77.760 64.233 1.814  -3.071 -6.916 O2R  1CP 33 
1CP C17  C17  C 0 1 Y N N 13.385 76.474 65.805 -0.653 0.092  -3.760 C17  1CP 34 
1CP C86  C86  C 0 1 N N N 13.752 77.915 66.098 -1.878 -0.250 -4.568 C86  1CP 35 
1CP C16  C16  C 0 1 Y N N 12.167 75.844 65.913 -0.582 0.995  -2.761 C16  1CP 36 
1CP C15  C15  C 0 1 N N N 10.842 76.392 66.378 -1.719 1.848  -2.265 C15  1CP 37 
1CP C14  C14  C 0 1 Y N N 9.854  76.366 65.210 -2.102 1.414  -0.872 C14  1CP 38 
1CP N23  N23  N 0 1 Y N N 9.147  75.258 64.900 -1.322 1.519  0.239  N23  1CP 39 
1CP C11  C11  C 0 1 Y N N 8.332  75.464 63.807 -2.008 1.019  1.306  C11  1CP 40 
1CP C12  C12  C 0 1 Y N N 8.575  76.747 63.410 -3.216 0.604  0.872  C12  1CP 41 
1CP C81  C81  C 0 1 N N N 7.893  77.451 62.245 -4.303 -0.011 1.714  C81  1CP 42 
1CP C13  C13  C 0 1 Y N N 9.515  77.345 64.308 -3.275 0.853  -0.514 C13  1CP 43 
1CP C91  C91  C 0 1 N N N 10.121 78.751 64.202 -4.435 0.550  -1.426 C91  1CP 44 
1CP C92  C92  C 0 1 N N N 9.346  79.920 64.833 -5.375 1.756  -1.476 C92  1CP 45 
1CP C53  C53  C 0 1 N N N 9.907  81.318 64.542 -6.535 1.452  -2.389 C53  1CP 46 
1CP O2M  O2M  O 0 1 N N N 9.542  81.874 63.458 -6.603 0.381  -2.943 O2M  1CP 47 
1CP O1M  O1M  O 0 1 N N N 10.679 81.906 65.348 -7.492 2.372  -2.587 O1M  1CP 48 
1CP H18  H18  H 0 1 N N N 4.218  71.182 59.252 -3.673 -1.776 8.313  H18  1CP 49 
1CP H421 1H42 H 0 0 N N N 5.791  72.365 61.023 -0.696 -1.737 6.153  H421 1CP 50 
1CP H422 2H42 H 0 0 N N N 6.582  71.634 59.687 -1.532 -0.215 5.763  H422 1CP 51 
1CP H411 1H41 H 0 0 N N N 7.797  73.902 59.145 -2.640 -1.323 3.836  H411 1CP 52 
1CP H412 2H41 H 0 0 N N N 6.965  74.695 60.320 -1.789 -2.838 4.223  H412 1CP 53 
1CP H7A1 1H7A H 0 0 N N N 10.106 70.493 59.346 1.484  -3.186 4.873  H7A1 1CP 54 
1CP H7A2 2H7A H 0 0 N N N 8.413  71.009 59.115 0.114  -3.911 4.000  H7A2 1CP 55 
1CP H7A3 3H7A H 0 0 N N N 9.699  72.168 58.882 1.717  -3.832 3.232  H7A3 1CP 56 
1CP H101 1H10 H 0 0 N N N 6.590  74.781 62.691 -1.080 1.909  3.007  H101 1CP 57 
1CP H102 2H10 H 0 0 N N N 6.849  73.899 64.117 -2.321 0.691  3.390  H102 1CP 58 
1CP H22  H22  H 0 1 N N N 9.380  72.491 64.071 1.138  0.661  1.682  H22  1CP 59 
1CP H51  1H5  H 0 1 N N N 10.201 69.764 63.048 3.580  -1.270 2.870  H51  1CP 60 
1CP H52  2H5  H 0 1 N N N 10.875 69.945 61.476 2.935  -2.641 1.937  H52  1CP 61 
1CP H21  H21  H 0 1 N N N 11.634 72.895 63.773 1.950  -1.742 -0.592 H21  1CP 62 
1CP H311 1H31 H 0 0 N N N 13.380 68.017 63.471 5.135  -0.003 2.535  H311 1CP 63 
1CP H312 2H31 H 0 0 N N N 12.239 68.330 62.225 5.874  1.110  1.361  H312 1CP 64 
1CP H321 1H32 H 0 0 N N N 15.190 68.993 61.643 3.978  2.680  1.656  H321 1CP 65 
1CP H322 2H32 H 0 0 N N N 14.766 67.364 61.725 3.238  1.566  2.830  H322 1CP 66 
1CP H13  H13  H 0 1 N N N 12.088 68.972 59.237 5.096  3.954  4.919  H13  1CP 67 
1CP H2A1 1H2A H 0 0 N N N 16.324 71.053 64.552 4.416  2.561  -1.258 H2A1 1CP 68 
1CP H2A2 2H2A H 0 0 N N N 15.461 69.496 64.584 5.886  1.697  -0.748 H2A2 1CP 69 
1CP H2A3 3H2A H 0 0 N N N 15.991 70.153 63.051 5.159  1.356  -2.336 H2A3 1CP 70 
1CP H201 1H20 H 0 0 N N N 14.875 72.629 65.639 3.496  0.576  -3.264 H201 1CP 71 
1CP H202 2H20 H 0 0 N N N 15.255 73.385 64.138 3.131  -1.165 -3.242 H202 1CP 72 
1CP H24  H24  H 0 1 N N N 11.623 73.814 65.531 1.026  1.559  -1.562 H24  1CP 73 
1CP H611 1H61 H 0 0 N N N 16.344 76.177 66.031 1.832  -2.131 -4.501 H611 1CP 74 
1CP H612 2H61 H 0 0 N N N 16.410 74.932 64.877 0.169  -2.160 -5.133 H612 1CP 75 
1CP H621 1H62 H 0 0 N N N 15.377 76.691 63.084 0.698  -0.241 -6.612 H621 1CP 76 
1CP H622 2H62 H 0 0 N N N 15.597 77.905 64.260 2.361  -0.212 -5.980 H622 1CP 77 
1CP H1R  H1R  H 0 1 N N N 18.763 76.649 62.167 2.612  -2.213 -9.055 H1R  1CP 78 
1CP H861 1H86 H 0 0 N N N 12.994 78.650 66.457 -1.931 0.399  -5.441 H861 1CP 79 
1CP H862 2H86 H 0 0 N N N 14.597 77.911 66.824 -1.822 -1.289 -4.891 H862 1CP 80 
1CP H863 3H86 H 0 0 N N N 14.232 78.338 65.185 -2.768 -0.108 -3.955 H863 1CP 81 
1CP H151 1H15 H 0 0 N N N 10.452 75.856 67.275 -1.408 2.893  -2.247 H151 1CP 82 
1CP H152 2H15 H 0 0 N N N 10.937 77.406 66.830 -2.575 1.734  -2.930 H152 1CP 83 
1CP H23  H23  H 0 1 N N N 9.218  74.384 65.420 -0.426 1.890  0.267  H23  1CP 84 
1CP H811 1H81 H 0 0 N N N 8.091  78.499 61.920 -4.896 0.777  2.177  H811 1CP 85 
1CP H812 2H81 H 0 0 N N N 8.044  76.805 61.348 -4.945 -0.627 1.084  H812 1CP 86 
1CP H813 3H81 H 0 0 N N N 6.795  77.374 62.424 -3.854 -0.631 2.490  H813 1CP 87 
1CP H911 1H91 H 0 0 N N N 11.157 78.734 64.613 -4.063 0.337  -2.429 H911 1CP 88 
1CP H912 2H91 H 0 0 N N N 10.322 78.982 63.130 -4.977 -0.317 -1.049 H912 1CP 89 
1CP H921 1H92 H 0 0 N N N 8.272  79.870 64.536 -5.747 1.969  -0.474 H921 1CP 90 
1CP H922 2H92 H 0 0 N N N 9.254  79.767 65.933 -4.833 2.623  -1.854 H922 1CP 91 
1CP H1M  H1M  H 0 1 N N N 11.026 82.771 65.167 -8.236 2.177  -3.172 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              10.04 O=C(O)CCc1c(c5nc1Cc2nc(c(c2C)CCC(=O)O)Cc3c(c(c(n3)Cc4c(c(c(n4)C5)CCC(=O)O)C)CCC(=O)O)C)C 
1CP InChI            InChI                1.02b 
InChI=1/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)/f/h41,43,45,47H 
1CP InChIKey         InChI                1.02b WIUGGJKHYQIGNH-ADPVAKDMCR 
1CP SMILES_CANONICAL CACTVS               3.341 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               3.341 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" 1.5.0 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" 1.5.0 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 
# 
_pdbx_chem_comp_identifier.comp_id           1CP 
_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        
;3,3',3'',3'''-(3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl)tetrapropanoic acid
;
# 
