data_CP3
# 
_chem_comp.id                                    CP3 
_chem_comp.name                                  "COPROPORPHYRIN 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                    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                     CP3 
_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        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 -7.475 -2.259 -2.277 O2R  CP3 1  
CP3 C63  C63  C 0 1 N N N 16.831 77.205 62.555 -6.541 -1.331 -2.012 C63  CP3 2  
CP3 O1R  O1R  O 0 1 N N N 18.080 77.360 62.506 -6.873 -0.201 -1.741 O1R  CP3 3  
CP3 C62  C62  C 0 1 N N N 16.262 75.822 62.426 -5.081 -1.698 -2.053 C62  CP3 4  
CP3 C61  C61  C 0 1 N N N 15.653 75.438 63.774 -4.236 -0.468 -1.715 C61  CP3 5  
CP3 C18  C18  C 0 1 Y N N 14.152 75.361 63.635 -2.775 -0.836 -1.755 C18  CP3 6  
CP3 C19  C19  C 0 1 Y N N 13.503 74.408 62.941 -2.038 -1.295 -0.723 C19  CP3 7  
CP3 N24  N24  N 0 1 Y N N 12.147 74.667 63.026 -0.768 -1.510 -1.169 N24  CP3 8  
CP3 C20  C20  C 0 1 N N N 14.255 73.312 62.217 -2.529 -1.532 0.681  C20  CP3 9  
CP3 C1   C1   C 0 1 Y N N 13.497 72.045 61.909 -1.836 -0.582 1.625  C1   CP3 10 
CP3 C17  C17  C 0 1 Y N N 13.197 76.242 64.182 -1.927 -0.764 -2.879 C17  CP3 11 
CP3 C86  C86  C 0 1 N N N 13.495 77.457 65.024 -2.315 -0.304 -4.261 C86  CP3 12 
CP3 C16  C16  C 0 1 Y N N 11.968 75.806 63.799 -0.706 -1.182 -2.491 C16  CP3 13 
CP3 C15  C15  C 0 1 N N N 10.652 76.465 64.177 0.519  -1.274 -3.363 C15  CP3 14 
CP3 C14  C14  C 0 1 Y N N 9.500  76.073 63.270 1.499  -0.199 -2.968 C14  CP3 15 
CP3 N23  N23  N 0 1 Y N N 8.949  74.811 63.161 2.176  -0.124 -1.786 N23  CP3 16 
CP3 C13  C13  C 0 1 Y N N 8.810  76.887 62.429 1.851  0.859  -3.724 C13  CP3 17 
CP3 C51  C51  C 0 1 N N N 9.065  78.358 62.219 1.339  1.178  -5.105 C51  CP3 18 
CP3 C52  C52  C 0 1 N N N 10.357 78.540 61.426 2.253  0.536  -6.150 C52  CP3 19 
CP3 C53  C53  C 0 1 N N N 10.478 79.971 60.952 1.730  0.839  -7.530 C53  CP3 20 
CP3 O2M  O2M  O 0 1 N N N 10.044 80.255 59.810 2.376  0.374  -8.611 O2M  CP3 21 
CP3 O1M  O1M  O 0 1 N N N 11.005 80.817 61.717 0.728  1.502  -7.664 O1M  CP3 22 
CP3 C12  C12  C 0 1 Y N N 7.814  76.119 61.785 2.789  1.609  -2.989 C12  CP3 23 
CP3 C81  C81  C 0 1 N N N 6.828  76.637 60.766 3.466  2.878  -3.439 C81  CP3 24 
CP3 C11  C11  C 0 1 Y N N 7.923  74.849 62.246 2.966  0.986  -1.805 C11  CP3 25 
CP3 C10  C10  C 0 1 N N N 7.100  73.644 61.858 3.883  1.444  -0.700 C10  CP3 26 
CP3 C6   C6   C 0 1 Y N N 7.955  72.688 61.040 3.395  0.920  0.623  C6   CP3 27 
CP3 N22  N22  N 0 1 Y N N 8.934  71.865 61.562 2.235  1.271  1.249  N22  CP3 28 
CP3 C7   C7   C 0 1 Y N N 7.909  72.473 59.700 4.035  0.020  1.398  C7   CP3 29 
CP3 C7A  C7A  C 0 1 N N N 6.986  73.165 58.721 5.347  -0.652 1.087  C7A  CP3 30 
CP3 C8   C8   C 0 1 Y N N 8.882  71.491 59.381 3.250  -0.176 2.552  C8   CP3 31 
CP3 C41  C41  C 0 1 N N N 9.183  70.963 57.987 3.570  -1.095 3.703  C41  CP3 32 
CP3 C42  C42  C 0 1 N N N 10.354 71.740 57.374 2.974  -2.478 3.431  C42  CP3 33 
CP3 C43  C43  C 0 1 N N N 9.872  72.998 56.667 3.294  -3.397 4.582  C43  CP3 34 
CP3 O28  O28  O 0 1 N N N 10.093 74.119 57.201 2.869  -4.670 4.562  O28  CP3 35 
CP3 O18  O18  O 0 1 N N N 9.282  72.893 55.566 3.933  -2.988 5.522  O18  CP3 36 
CP3 C9   C9   C 0 1 Y N N 9.509  71.139 60.543 2.160  0.611  2.438  C9   CP3 37 
CP3 C5   C5   C 0 1 N N N 10.604 70.093 60.729 1.063  0.739  3.462  C5   CP3 38 
CP3 C4   C4   C 0 1 Y N N 11.917 70.617 61.251 -0.264 0.404  2.836  C4   CP3 39 
CP3 N21  N21  N 0 1 Y N N 12.220 71.951 61.408 -0.511 -0.596 1.945  N21  CP3 40 
CP3 C3   C3   C 0 1 Y N N 13.010 69.881 61.637 -1.424 1.053  3.071  C3   CP3 41 
CP3 C2   C2   C 0 1 Y N N 14.007 70.797 62.045 -2.422 0.426  2.300  C2   CP3 42 
CP3 C2A  C2A  C 0 1 N N N 15.391 70.448 62.558 -3.878 0.810  2.243  C2A  CP3 43 
CP3 C31  C31  C 0 1 N N N 13.183 68.364 61.642 -1.616 2.233  3.989  C31  CP3 44 
CP3 C32  C32  C 0 1 N N N 14.223 67.912 60.598 -1.962 1.734  5.394  C32  CP3 45 
CP3 C33  C33  C 0 1 N N N 13.670 68.033 59.179 -2.153 2.913  6.313  C33  CP3 46 
CP3 O13  O13  O 0 1 N N N 14.406 67.872 58.172 -2.027 4.037  5.887  O13  CP3 47 
CP3 O23  O23  O 0 1 N N N 12.447 68.283 59.068 -2.465 2.715  7.603  O23  CP3 48 
CP3 HOR  HOR  H 0 1 N N N 15.068 78.021 62.755 -8.412 -2.023 -2.251 HOR  CP3 49 
CP3 H621 1H62 H 0 0 N N N 15.538 75.729 61.582 -4.823 -2.053 -3.050 H621 CP3 50 
CP3 H622 2H62 H 0 0 N N N 17.009 75.079 62.062 -4.884 -2.486 -1.325 H622 CP3 51 
CP3 H611 1H61 H 0 0 N N N 16.089 74.497 64.183 -4.493 -0.113 -0.717 H611 CP3 52 
CP3 H612 2H61 H 0 0 N N N 15.967 76.126 64.592 -4.433 0.318  -2.442 H612 CP3 53 
CP3 HN4  HN4  H 0 1 N N N 11.407 74.113 62.593 -0.030 -1.842 -0.634 HN4  CP3 54 
CP3 H201 1H20 H 0 0 N N N 14.691 73.720 61.276 -2.309 -2.559 0.973  H201 CP3 55 
CP3 H202 2H20 H 0 0 N N N 15.181 73.061 62.783 -3.605 -1.365 0.722  H202 CP3 56 
CP3 H861 1H86 H 0 0 N N N 12.739 78.153 65.456 -2.570 -1.169 -4.873 H861 CP3 57 
CP3 H862 2H86 H 0 0 N N N 14.122 77.104 65.875 -3.176 0.360  -4.194 H862 CP3 58 
CP3 H863 3H86 H 0 0 N N N 14.201 78.085 64.432 -1.479 0.227  -4.715 H863 CP3 59 
CP3 H151 1H15 H 0 0 N N N 10.401 76.263 65.244 0.983  -2.252 -3.236 H151 CP3 60 
CP3 H152 2H15 H 0 0 N N N 10.762 77.573 64.219 0.234  -1.139 -4.406 H152 CP3 61 
CP3 HN3  HN3  H 0 1 N N N 9.251  73.983 63.674 2.108  -0.756 -1.054 HN3  CP3 62 
CP3 H511 1H51 H 0 0 N N N 8.199  78.872 61.739 0.328  0.786  -5.217 H511 CP3 63 
CP3 H512 2H51 H 0 0 N N N 9.075  78.925 63.178 1.327  2.259  -5.247 H512 CP3 64 
CP3 H521 1H52 H 0 0 N N N 11.252 78.215 62.006 3.261  0.938  -6.047 H521 CP3 65 
CP3 H522 2H52 H 0 0 N N N 10.435 77.813 60.584 2.275  -0.543 -5.999 H522 CP3 66 
CP3 HOM  HOM  H 0 1 N N N 10.120 81.153 59.512 2.040  0.569  -9.496 HOM  CP3 67 
CP3 H811 1H81 H 0 0 N N N 6.042  76.031 60.257 4.395  2.632  -3.953 H811 CP3 68 
CP3 H812 2H81 H 0 0 N N N 6.305  77.500 61.240 2.808  3.420  -4.119 H812 CP3 69 
CP3 H813 3H81 H 0 0 N N N 7.428  77.118 59.959 3.684  3.501  -2.572 H813 CP3 70 
CP3 H101 1H10 H 0 0 N N N 6.639  73.145 62.742 4.889  1.071  -0.888 H101 CP3 71 
CP3 H102 2H10 H 0 0 N N N 6.160  73.927 61.328 3.901  2.534  -0.674 H102 CP3 72 
CP3 HN2  HN2  H 0 1 N N N 9.192  71.803 62.546 1.572  1.890  0.903  HN2  CP3 73 
CP3 H7A1 1H7A H 0 0 N N N 6.948  72.988 57.620 5.160  -1.577 0.540  H7A1 CP3 74 
CP3 H7A2 2H7A H 0 0 N N N 5.949  73.008 59.101 5.960  0.011  0.478  H7A2 CP3 75 
CP3 H7A3 3H7A H 0 0 N N N 7.143  74.260 58.859 5.869  -0.879 2.016  H7A3 CP3 76 
CP3 H411 1H41 H 0 0 N N N 9.365  69.863 57.987 4.652  -1.180 3.810  H411 CP3 77 
CP3 H412 2H41 H 0 0 N N N 8.281  70.978 57.330 3.145  -0.690 4.621  H412 CP3 78 
CP3 H421 1H42 H 0 0 N N N 11.134 71.972 58.135 1.893  -2.392 3.324  H421 CP3 79 
CP3 H422 2H42 H 0 0 N N N 10.961 71.096 56.695 3.399  -2.883 2.513  H422 CP3 80 
CP3 HO8  HO8  H 0 1 N N N 9.792  74.904 56.759 3.074  -5.260 5.300  HO8  CP3 81 
CP3 H51  1H5  H 0 1 N N N 10.236 69.266 61.380 1.257  0.054  4.288  H51  CP3 82 
CP3 H52  2H5  H 0 1 N N N 10.766 69.536 59.776 1.037  1.761  3.840  H52  CP3 83 
CP3 HN1  HN1  H 0 1 N N N 11.604 72.734 61.190 0.147  -1.217 1.596  HN1  CP3 84 
CP3 H2A1 1H2A H 0 0 N N N 15.810 69.421 62.669 -4.429 0.264  3.008  H2A1 CP3 85 
CP3 H2A2 2H2A H 0 0 N N N 16.112 71.014 61.924 -3.978 1.882  2.418  H2A2 CP3 86 
CP3 H2A3 3H2A H 0 0 N N N 15.489 70.937 63.554 -4.280 0.564  1.260  H2A3 CP3 87 
CP3 H311 1H31 H 0 0 N N N 13.435 67.985 62.659 -0.697 2.817  4.027  H311 CP3 88 
CP3 H312 2H31 H 0 0 N N N 12.208 67.841 61.500 -2.428 2.856  3.615  H312 CP3 89 
CP3 H321 1H32 H 0 0 N N N 15.184 68.464 60.711 -2.881 1.150  5.356  H321 CP3 90 
CP3 H322 2H32 H 0 0 N N N 14.592 66.881 60.807 -1.150 1.110  5.768  H322 CP3 91 
CP3 HO3  HO3  H 0 1 N N N 12.103 68.358 58.185 -2.588 3.472  8.192  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              10.04 O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3c(c(c(n3)Cc4nc(c(c4C)CCC(=O)O)C5)C)CCC(=O)O)CCC(=O)O)C)C 
CP3 InChI            InChI                1.02b 
InChI=1/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)/f/h41,43,45,47H 
CP3 InChIKey         InChI                1.02b NIUVHXTXUXOFEB-ADPVAKDMCI 
CP3 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(CCC(O)=O)c3C 
CP3 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(CCC(O)=O)c3C 
CP3 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)C)CCC(=O)O)CCC(=O)O)C)CCC(=O)O)C 
CP3 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)C)CCC(=O)O)CCC(=O)O)C)CCC(=O)O)C 
# 
_pdbx_chem_comp_identifier.comp_id           CP3 
_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'''-(3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid
;
# 
