data_BCL
# 
_chem_comp.id                                    BCL 
_chem_comp.name                                  "BACTERIOCHLOROPHYLL A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C55 H74 Mg N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-11-03 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        911.504 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BCL 
_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        4BCL 
_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 
BCL MG   MG   MG 2  0 N N N 41.707 47.680 22.121 41.707 47.680 22.121 MG1 BCL 1   
BCL CHA  CHA  C  0  1 N N N 38.575 48.897 22.425 38.575 48.897 22.425 C1  BCL 2   
BCL CHB  CHB  C  0  1 N N N 42.547 50.559 20.576 42.547 50.559 20.576 C2  BCL 3   
BCL CHC  CHC  C  0  1 N N N 44.968 47.023 22.877 44.968 47.023 22.877 C3  BCL 4   
BCL CHD  CHD  C  0  1 N N N 40.832 45.174 24.432 40.832 45.174 24.432 C4  BCL 5   
BCL NA   NA   N  0  1 N N N 40.684 49.374 21.459 40.684 49.374 21.459 N1  BCL 6   
BCL C1A  C1A  C  0  1 N N N 39.344 49.683 21.640 39.344 49.683 21.640 C5  BCL 7   
BCL C2A  C2A  C  0  1 N N S 38.995 51.096 21.157 38.995 51.096 21.157 C6  BCL 8   
BCL C3A  C3A  C  0  1 N N S 40.214 51.397 20.201 40.214 51.397 20.201 C7  BCL 9   
BCL C4A  C4A  C  0  1 N N N 41.197 50.400 20.779 41.197 50.400 20.779 C8  BCL 10  
BCL CMA  CMA  C  0  1 N N N 39.891 50.869 18.799 39.891 50.869 18.799 C9  BCL 11  
BCL CAA  CAA  C  0  1 N N N 38.821 52.038 22.331 38.821 52.038 22.331 C10 BCL 12  
BCL CBA  CBA  C  0  1 N N N 40.075 52.291 23.124 40.075 52.291 23.124 C11 BCL 13  
BCL CGA  CGA  C  0  1 N N N 39.808 53.348 24.186 39.808 53.348 24.186 C12 BCL 14  
BCL O1A  O1A  O  0  1 N N N 38.921 54.061 24.226 38.921 54.061 24.226 O1  BCL 15  
BCL O2A  O2A  O  0  1 N N N 40.689 53.503 25.048 40.689 53.503 25.048 O2  BCL 16  
BCL NB   NB   N  -1 1 Y N N 43.434 48.539 21.744 43.434 48.539 21.744 N2  BCL 17  
BCL C1B  C1B  C  0  1 Y N N 43.563 49.733 21.089 43.563 49.733 21.089 C13 BCL 18  
BCL C2B  C2B  C  0  1 Y N N 44.903 50.042 21.015 44.903 50.042 21.015 C14 BCL 19  
BCL C3B  C3B  C  0  1 Y N N 45.602 49.064 21.609 45.602 49.064 21.609 C15 BCL 20  
BCL C4B  C4B  C  0  1 Y N N 44.681 48.126 22.137 44.681 48.126 22.137 C16 BCL 21  
BCL CMB  CMB  C  0  1 N N N 45.415 51.190 20.192 45.415 51.190 20.192 C17 BCL 22  
BCL CAB  CAB  C  0  1 N N N 47.100 49.137 21.895 47.100 49.137 21.895 C18 BCL 23  
BCL OBB  OBB  O  0  1 N N N 47.641 48.355 22.585 47.641 48.355 22.585 O3  BCL 24  
BCL CBB  CBB  C  0  1 N N N 48.031 50.021 21.111 48.031 50.021 21.111 C19 BCL 25  
BCL NC   NC   N  0  1 N N N 42.646 46.268 23.293 42.646 46.268 23.293 N3  BCL 26  
BCL C1C  C1C  C  0  1 N N N 43.992 46.205 23.465 43.992 46.205 23.465 C20 BCL 27  
BCL C2C  C2C  C  0  1 N N R 44.410 45.044 24.336 44.410 45.044 24.336 C21 BCL 28  
BCL C3C  C3C  C  0  1 N N R 43.166 44.254 24.546 43.166 44.254 24.546 C22 BCL 29  
BCL C4C  C4C  C  0  1 N N N 42.149 45.334 24.158 42.149 45.334 24.158 C23 BCL 30  
BCL CMC  CMC  C  0  1 N N N 45.287 44.103 23.541 45.287 44.103 23.541 C24 BCL 31  
BCL CAC  CAC  C  0  1 N N N 43.178 44.010 26.059 43.178 44.010 26.059 C25 BCL 32  
BCL CBC  CBC  C  0  1 N N N 42.917 45.263 26.909 42.917 45.263 26.909 C26 BCL 33  
BCL ND   ND   N  -1 1 Y N N 40.166 47.108 23.164 40.166 47.108 23.164 N4  BCL 34  
BCL C1D  C1D  C  0  1 Y N N 39.876 46.122 24.089 39.876 46.122 24.089 C27 BCL 35  
BCL C2D  C2D  C  0  1 Y N N 38.509 46.010 24.394 38.509 46.010 24.394 C28 BCL 36  
BCL C3D  C3D  C  0  1 Y N N 37.978 47.011 23.690 37.978 47.011 23.690 C29 BCL 37  
BCL C4D  C4D  C  0  1 Y N N 38.992 47.684 23.013 38.992 47.684 23.013 C30 BCL 38  
BCL CMD  CMD  C  0  1 N N N 37.802 44.889 25.099 37.802 44.889 25.099 C31 BCL 39  
BCL CAD  CAD  C  0  1 N N N 36.731 47.838 23.628 36.731 47.838 23.628 C32 BCL 40  
BCL OBD  OBD  O  0  1 N N N 35.496 47.526 23.900 35.496 47.526 23.900 O4  BCL 41  
BCL CBD  CBD  C  0  1 N N R 37.099 49.129 22.796 37.099 49.129 22.796 C33 BCL 42  
BCL CGD  CGD  C  0  1 N N N 36.223 49.030 21.522 36.223 49.030 21.522 C34 BCL 43  
BCL O1D  O1D  O  0  1 N N N 35.972 48.085 21.001 35.972 48.085 21.001 O5  BCL 44  
BCL O2D  O2D  O  0  1 N N N 35.881 50.068 20.906 35.881 50.068 20.906 O6  BCL 45  
BCL CED  CED  C  0  1 N N N 35.647 49.778 19.424 35.647 49.778 19.424 C35 BCL 46  
BCL C1   C1   C  0  1 N N N 40.458 54.391 26.198 40.458 54.391 26.198 C36 BCL 47  
BCL C2   C2   C  0  1 N N N 40.550 53.651 27.525 40.550 53.651 27.525 C37 BCL 48  
BCL C3   C3   C  0  1 N N N 41.638 53.614 28.270 41.638 53.614 28.270 C38 BCL 49  
BCL C4   C4   C  0  1 N N N 42.917 54.259 27.830 42.917 54.259 27.830 C39 BCL 50  
BCL C5   C5   C  0  1 N N N 41.720 52.859 29.618 41.720 52.859 29.618 C40 BCL 51  
BCL C6   C6   C  0  1 N N N 41.016 51.487 29.492 41.016 51.487 29.492 C41 BCL 52  
BCL C7   C7   C  0  1 N N N 40.742 51.034 30.929 40.742 51.034 30.929 C42 BCL 53  
BCL C8   C8   C  0  1 N N R 40.642 49.541 31.084 40.642 49.541 31.084 C43 BCL 54  
BCL C9   C9   C  0  1 N N N 41.139 48.768 29.863 41.139 48.768 29.863 C44 BCL 55  
BCL C10  C10  C  0  1 N N N 39.177 49.291 31.263 39.177 49.291 31.263 C45 BCL 56  
BCL C11  C11  C  0  1 N N N 38.978 49.007 32.703 38.978 49.007 32.703 C46 BCL 57  
BCL C12  C12  C  0  1 N N N 37.477 49.127 32.881 37.477 49.127 32.881 C47 BCL 58  
BCL C13  C13  C  0  1 N N R 37.203 49.277 34.381 37.203 49.277 34.381 C48 BCL 59  
BCL C14  C14  C  0  1 N N N 37.582 47.952 35.048 37.582 47.952 35.048 C49 BCL 60  
BCL C15  C15  C  0  1 N N N 35.746 49.588 34.636 35.746 49.588 34.636 C50 BCL 61  
BCL C16  C16  C  0  1 N N N 35.513 50.923 33.995 35.513 50.923 33.995 C51 BCL 62  
BCL C17  C17  C  0  1 N N N 34.173 51.431 34.475 34.173 51.431 34.475 C52 BCL 63  
BCL C18  C18  C  0  1 N N N 34.070 52.954 34.420 34.070 52.954 34.420 C53 BCL 64  
BCL C19  C19  C  0  1 N N N 33.035 53.320 35.451 33.035 53.320 35.451 C54 BCL 65  
BCL C20  C20  C  0  1 N N N 33.515 53.424 33.060 33.515 53.424 33.060 C55 BCL 66  
BCL HHB  HHB  H  0  1 N N N 42.856 51.395 19.966 42.856 51.395 19.966 H1  BCL 67  
BCL HHC  HHC  H  0  1 N N N 46.006 46.761 23.020 46.006 46.762 23.021 H2  BCL 68  
BCL HHD  HHD  H  0  1 N N N 40.513 44.274 24.937 40.513 44.274 24.937 H3  BCL 69  
BCL H2A  H2A  H  0  1 N N N 38.035 51.214 20.632 38.035 51.214 20.632 H4  BCL 70  
BCL H3A  H3A  H  0  1 N N N 40.510 52.454 20.137 40.510 52.454 20.137 H5  BCL 71  
BCL HMA1 HMA1 H  0  0 N N N 39.814 51.713 18.098 39.814 51.713 18.098 H6  BCL 72  
BCL HMA2 HMA2 H  0  0 N N N 40.692 50.191 18.469 40.692 50.191 18.469 H7  BCL 73  
BCL HMA3 HMA3 H  0  0 N N N 38.936 50.324 18.824 38.936 50.324 18.824 H8  BCL 74  
BCL HAA1 HAA1 H  0  0 N N N 38.472 53.004 21.938 38.472 53.004 21.938 H9  BCL 75  
BCL HAA2 HAA2 H  0  0 N N N 38.107 51.557 23.016 38.107 51.557 23.016 H10 BCL 76  
BCL HBA1 HBA1 H  0  0 N N N 40.394 51.357 23.611 40.394 51.357 23.611 H11 BCL 77  
BCL HBA2 HBA2 H  0  0 N N N 40.867 52.646 22.448 40.867 52.646 22.448 H12 BCL 78  
BCL HMB1 HMB1 H  0  0 N N N 45.540 52.075 20.834 45.540 52.075 20.834 H13 BCL 79  
BCL HMB2 HMB2 H  0  0 N N N 46.384 50.919 19.748 46.384 50.919 19.748 H14 BCL 80  
BCL HMB3 HMB3 H  0  0 N N N 44.695 51.417 19.392 44.695 51.417 19.392 H15 BCL 81  
BCL HBB1 HBB1 H  0  0 N N N 47.590 50.237 20.126 47.590 50.237 20.126 H16 BCL 82  
BCL HBB2 HBB2 H  0  0 N N N 48.188 50.963 21.657 48.188 50.963 21.657 H17 BCL 83  
BCL HBB3 HBB3 H  0  0 N N N 48.995 49.509 20.977 48.995 49.509 20.976 H18 BCL 84  
BCL H2C  H2C  H  0  1 N N N 44.913 45.407 25.244 44.913 45.407 25.244 H19 BCL 85  
BCL H3C  H3C  H  0  1 N N N 43.006 43.301 24.021 43.006 43.301 24.021 H20 BCL 86  
BCL HMC1 HMC1 H  0  0 N N N 45.500 44.544 22.556 45.500 44.544 22.556 H21 BCL 87  
BCL HMC2 HMC2 H  0  0 N N N 46.231 43.938 24.081 46.231 43.938 24.081 H22 BCL 88  
BCL HMC3 HMC3 H  0  0 N N N 44.768 43.142 23.408 44.768 43.143 23.408 H23 BCL 89  
BCL HAC1 HAC1 H  0  0 N N N 42.390 43.278 26.288 42.390 43.278 26.288 H24 BCL 90  
BCL HAC2 HAC2 H  0  0 N N N 44.189 43.661 26.314 44.189 43.661 26.314 H25 BCL 91  
BCL HBC1 HBC1 H  0  0 N N N 42.855 44.980 27.970 42.855 44.980 27.970 H26 BCL 92  
BCL HBC2 HBC2 H  0  0 N N N 43.740 45.979 26.768 43.740 45.979 26.768 H27 BCL 93  
BCL HBC3 HBC3 H  0  0 N N N 41.969 45.727 26.597 41.970 45.727 26.597 H28 BCL 94  
BCL HMD1 HMD1 H  0  0 N N N 37.629 44.063 24.394 37.629 44.063 24.394 H29 BCL 95  
BCL HMD2 HMD2 H  0  0 N N N 38.422 44.533 25.935 38.422 44.533 25.935 H30 BCL 96  
BCL HMD3 HMD3 H  0  0 N N N 36.837 45.250 25.485 36.837 45.250 25.485 H31 BCL 97  
BCL HBD  HBD  H  0  1 N N N 36.949 50.096 23.299 36.949 50.096 23.299 H32 BCL 98  
BCL HED1 HED1 H  0  0 N N N 35.591 50.726 18.869 35.591 50.726 18.869 H33 BCL 99  
BCL HED2 HED2 H  0  0 N N N 36.478 49.173 19.033 36.479 49.173 19.033 H34 BCL 100 
BCL HED3 HED3 H  0  0 N N N 34.703 49.226 19.303 34.703 49.226 19.303 H35 BCL 101 
BCL H11  H11  H  0  1 N N N 41.220 55.185 26.186 41.220 55.185 26.186 H36 BCL 102 
BCL H12  H12  H  0  1 N N N 39.442 54.802 26.109 39.442 54.802 26.109 H37 BCL 103 
BCL H2   H2   H  0  1 N N N 39.674 53.126 27.877 39.674 53.126 27.877 H38 BCL 104 
BCL H41  H41  H  0  1 N N N 42.893 54.417 26.742 42.893 54.417 26.742 H39 BCL 105 
BCL H42  H42  H  0  1 N N N 43.033 55.227 28.339 43.033 55.228 28.338 H40 BCL 106 
BCL H43  H43  H  0  1 N N N 43.764 53.606 28.087 43.764 53.606 28.087 H41 BCL 107 
BCL H51  H51  H  0  1 N N N 42.776 52.704 29.886 42.776 52.704 29.886 H42 BCL 108 
BCL H52  H52  H  0  1 N N N 41.223 53.453 30.399 41.223 53.453 30.399 H43 BCL 109 
BCL H61  H61  H  0  1 N N N 40.078 51.580 28.926 40.077 51.580 28.926 H44 BCL 110 
BCL H62  H62  H  0  1 N N N 41.637 50.760 28.948 41.637 50.760 28.948 H45 BCL 111 
BCL H71  H71  H  0  1 N N N 41.569 51.388 31.562 41.569 51.388 31.562 H46 BCL 112 
BCL H72  H72  H  0  1 N N N 39.769 51.456 31.221 39.769 51.456 31.221 H47 BCL 113 
BCL H8   H8   H  0  1 N N N 41.269 49.199 31.920 41.270 49.199 31.920 H48 BCL 114 
BCL H91  H91  H  0  1 N N N 41.258 49.458 29.015 41.258 49.458 29.015 H49 BCL 115 
BCL H92  H92  H  0  1 N N N 42.108 48.301 30.094 42.108 48.301 30.094 H50 BCL 116 
BCL H93  H93  H  0  1 N N N 40.409 47.988 29.601 40.409 47.988 29.601 H51 BCL 117 
BCL H101 H101 H  0  0 N N N 38.595 50.173 30.959 38.595 50.173 30.959 H52 BCL 118 
BCL H102 H102 H  0  0 N N N 38.837 48.451 30.640 38.837 48.451 30.640 H53 BCL 119 
BCL H111 H111 H  0  0 N N N 39.337 48.002 32.970 39.337 48.002 32.970 H54 BCL 120 
BCL H112 H112 H  0  0 N N N 39.541 49.691 33.355 39.541 49.691 33.355 H55 BCL 121 
BCL H121 H121 H  0  0 N N N 37.100 50.006 32.337 37.100 50.006 32.337 H56 BCL 122 
BCL H122 H122 H  0  0 N N N 36.968 48.238 32.482 36.968 48.238 32.482 H57 BCL 123 
BCL H13  H13  H  0  1 N N N 37.793 50.109 34.792 37.793 50.109 34.792 H58 BCL 124 
BCL H141 H141 H  0  0 N N N 37.673 47.168 34.282 37.673 47.168 34.282 H59 BCL 125 
BCL H142 H142 H  0  0 N N N 38.543 48.067 35.571 38.543 48.067 35.571 H60 BCL 126 
BCL H143 H143 H  0  0 N N N 36.802 47.669 35.771 36.802 47.669 35.771 H61 BCL 127 
BCL H151 H151 H  0  0 N N N 35.096 48.820 34.192 35.096 48.820 34.192 H62 BCL 128 
BCL H152 H152 H  0  0 N N N 35.512 49.603 35.711 35.512 49.603 35.711 H63 BCL 129 
BCL H161 H161 H  0  0 N N N 36.309 51.625 34.283 36.309 51.625 34.283 H64 BCL 130 
BCL H162 H162 H  0  0 N N N 35.521 50.832 32.899 35.521 50.832 32.899 H65 BCL 131 
BCL H171 H171 H  0  0 N N N 33.389 51.005 33.832 33.389 51.005 33.832 H66 BCL 132 
BCL H172 H172 H  0  0 N N N 34.054 51.124 35.525 34.054 51.124 35.525 H67 BCL 133 
BCL H18  H18  H  0  1 N N N 35.059 53.408 34.583 35.059 53.408 34.583 H68 BCL 134 
BCL H191 H191 H  0  0 N N N 33.514 53.409 36.437 33.514 53.409 36.437 H69 BCL 135 
BCL H192 H192 H  0  0 N N N 32.572 54.280 35.180 32.572 54.280 35.180 H70 BCL 136 
BCL H193 H193 H  0  0 N N N 32.263 52.538 35.489 32.263 52.538 35.489 H71 BCL 137 
BCL H201 H201 H  0  0 N N N 32.423 53.536 33.128 32.423 53.536 33.128 H72 BCL 138 
BCL H202 H202 H  0  0 N N N 33.967 54.391 32.794 33.967 54.391 32.794 H73 BCL 139 
BCL H203 H203 H  0  0 N N N 33.760 52.680 32.288 33.760 52.680 32.288 H74 BCL 140 
# 
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 
BCL MG  NA   SING N N 1   
BCL MG  NB   SING N N 2   
BCL MG  NC   SING N N 3   
BCL MG  ND   SING N N 4   
BCL CHA C1A  SING N N 5   
BCL CHA C4D  DOUB N N 6   
BCL CHA CBD  SING N N 7   
BCL CHB C4A  DOUB N N 8   
BCL CHB C1B  SING N N 9   
BCL CHB HHB  SING N N 10  
BCL CHC C4B  SING N N 11  
BCL CHC C1C  DOUB N N 12  
BCL CHC HHC  SING N N 13  
BCL CHD C4C  SING N N 14  
BCL CHD C1D  DOUB N N 15  
BCL CHD HHD  SING N N 16  
BCL NA  C1A  DOUB N N 17  
BCL NA  C4A  SING N N 18  
BCL C1A C2A  SING N N 19  
BCL C2A C3A  SING N N 20  
BCL C2A CAA  SING N N 21  
BCL C2A H2A  SING N N 22  
BCL C3A C4A  SING N N 23  
BCL C3A CMA  SING N N 24  
BCL C3A H3A  SING N N 25  
BCL CMA HMA1 SING N N 26  
BCL CMA HMA2 SING N N 27  
BCL CMA HMA3 SING N N 28  
BCL CAA CBA  SING N N 29  
BCL CAA HAA1 SING N N 30  
BCL CAA HAA2 SING N N 31  
BCL CBA CGA  SING N N 32  
BCL CBA HBA1 SING N N 33  
BCL CBA HBA2 SING N N 34  
BCL CGA O1A  DOUB N N 35  
BCL CGA O2A  SING N N 36  
BCL O2A C1   SING N N 37  
BCL NB  C1B  SING Y N 38  
BCL NB  C4B  SING Y N 39  
BCL C1B C2B  DOUB Y N 40  
BCL C2B C3B  SING Y N 41  
BCL C2B CMB  SING N N 42  
BCL C3B C4B  DOUB Y N 43  
BCL C3B CAB  SING N N 44  
BCL CMB HMB1 SING N N 45  
BCL CMB HMB2 SING N N 46  
BCL CMB HMB3 SING N N 47  
BCL CAB OBB  DOUB N N 48  
BCL CAB CBB  SING N N 49  
BCL CBB HBB1 SING N N 50  
BCL CBB HBB2 SING N N 51  
BCL CBB HBB3 SING N N 52  
BCL NC  C1C  SING N N 53  
BCL NC  C4C  DOUB N N 54  
BCL C1C C2C  SING N N 55  
BCL C2C C3C  SING N N 56  
BCL C2C CMC  SING N N 57  
BCL C2C H2C  SING N N 58  
BCL C3C C4C  SING N N 59  
BCL C3C CAC  SING N N 60  
BCL C3C H3C  SING N N 61  
BCL CMC HMC1 SING N N 62  
BCL CMC HMC2 SING N N 63  
BCL CMC HMC3 SING N N 64  
BCL CAC CBC  SING N N 65  
BCL CAC HAC1 SING N N 66  
BCL CAC HAC2 SING N N 67  
BCL CBC HBC1 SING N N 68  
BCL CBC HBC2 SING N N 69  
BCL CBC HBC3 SING N N 70  
BCL ND  C1D  SING Y N 71  
BCL ND  C4D  SING Y N 72  
BCL C1D C2D  SING Y N 73  
BCL C2D C3D  DOUB Y N 74  
BCL C2D CMD  SING N N 75  
BCL C3D C4D  SING Y N 76  
BCL C3D CAD  SING N N 77  
BCL CMD HMD1 SING N N 78  
BCL CMD HMD2 SING N N 79  
BCL CMD HMD3 SING N N 80  
BCL CAD OBD  DOUB N N 81  
BCL CAD CBD  SING N N 82  
BCL CBD CGD  SING N N 83  
BCL CBD HBD  SING N N 84  
BCL CGD O1D  DOUB N N 85  
BCL CGD O2D  SING N N 86  
BCL O2D CED  SING N N 87  
BCL CED HED1 SING N N 88  
BCL CED HED2 SING N N 89  
BCL CED HED3 SING N N 90  
BCL C1  C2   SING N N 91  
BCL C1  H11  SING N N 92  
BCL C1  H12  SING N N 93  
BCL C2  C3   DOUB N E 94  
BCL C2  H2   SING N N 95  
BCL C3  C4   SING N N 96  
BCL C3  C5   SING N N 97  
BCL C4  H41  SING N N 98  
BCL C4  H42  SING N N 99  
BCL C4  H43  SING N N 100 
BCL C5  C6   SING N N 101 
BCL C5  H51  SING N N 102 
BCL C5  H52  SING N N 103 
BCL C6  C7   SING N N 104 
BCL C6  H61  SING N N 105 
BCL C6  H62  SING N N 106 
BCL C7  C8   SING N N 107 
BCL C7  H71  SING N N 108 
BCL C7  H72  SING N N 109 
BCL C8  C9   SING N N 110 
BCL C8  C10  SING N N 111 
BCL C8  H8   SING N N 112 
BCL C9  H91  SING N N 113 
BCL C9  H92  SING N N 114 
BCL C9  H93  SING N N 115 
BCL C10 C11  SING N N 116 
BCL C10 H101 SING N N 117 
BCL C10 H102 SING N N 118 
BCL C11 C12  SING N N 119 
BCL C11 H111 SING N N 120 
BCL C11 H112 SING N N 121 
BCL C12 C13  SING N N 122 
BCL C12 H121 SING N N 123 
BCL C12 H122 SING N N 124 
BCL C13 C14  SING N N 125 
BCL C13 C15  SING N N 126 
BCL C13 H13  SING N N 127 
BCL C14 H141 SING N N 128 
BCL C14 H142 SING N N 129 
BCL C14 H143 SING N N 130 
BCL C15 C16  SING N N 131 
BCL C15 H151 SING N N 132 
BCL C15 H152 SING N N 133 
BCL C16 C17  SING N N 134 
BCL C16 H161 SING N N 135 
BCL C16 H162 SING N N 136 
BCL C17 C18  SING N N 137 
BCL C17 H171 SING N N 138 
BCL C17 H172 SING N N 139 
BCL C18 C19  SING N N 140 
BCL C18 C20  SING N N 141 
BCL C18 H18  SING N N 142 
BCL C19 H191 SING N N 143 
BCL C19 H192 SING N N 144 
BCL C19 H193 SING N N 145 
BCL C20 H201 SING N N 146 
BCL C20 H202 SING N N 147 
BCL C20 H203 SING N N 148 
# 
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 
BCL InChI            InChI                1.02b 
;InChI=1/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1/fC55H74N4O6.Mg/q-2;m/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;/rC55H74MgN4O6/c1-13-39-34(7)41-29-46-48(38(11)61)36(9)43-27-42-35(8)40(23-24-47(62)66-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3)52-50-51(55(64)65-12)54(63)49-37(10)44-28-45(39)57(41)56(58(43)46,59(42)52)60(44)53(49)50/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3/b33-25+/t31-,32-,34-,35+,39-,40+,51-/m1/s1
;
BCL InChIKey         InChI                1.02b DSJXIQQMORJERS-RUUWGSCADZ 
BCL SMILES_CANONICAL CACTVS               3.341 [Mg++]|1|2|3|[n-]4c5C=C6N|1=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)C7=c8[n-]|2c(=CC9=N|3C(=Cc4c(C(C)=O)c5C)[C@H](C)[C@H]9CC)c(C)c8C(=O)[C@@H]7C(=O)OC 
BCL SMILES           CACTVS               3.341 [Mg++]|1|2|3|[n-]4c5C=C6N|1=C([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]6C)C7=c8[n-]|2c(=CC9=N|3C(=Cc4c(C(C)=O)c5C)[CH](C)[CH]9CC)c(C)c8C(=O)[CH]7C(=O)OC 
BCL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]1[C@H](C2=CC3=C(C(=C4[N-]3[Mg@+2]56[N]2=C1C=C7[N-]5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C 
BCL SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(C2=CC3=C(C(=C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C 
# 
