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 
# 
