data_GBF # _chem_comp.id GBF _chem_comp.name "Bacteriochlorophyll g" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C50 H58 Mg N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-11 _chem_comp.pdbx_modified_date 2017-09-01 _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 819.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GBF _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 Y _chem_comp.pdbx_model_coordinates_db_code 5V8K _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 GBF MG MG1 MG 0 0 N N N 158.946 88.412 7.147 ? ? ? MG GBF 1 GBF CHA C1 C 0 1 N N N 161.080 91.131 6.777 ? ? ? CHA GBF 2 GBF CHB C2 C 0 1 N N N 156.809 89.790 5.051 ? ? ? CHB GBF 3 GBF CHC C3 C 0 1 N N N 157.145 85.539 7.589 ? ? ? CHC GBF 4 GBF CHD C4 C 0 1 N N N 161.651 86.828 8.946 ? ? ? CHD GBF 5 GBF NA N1 N 0 1 N N S 158.953 90.080 6.123 ? ? ? NA GBF 6 GBF C1A C5 C 0 1 N N N 159.769 91.136 6.077 ? ? ? C1A GBF 7 GBF C2A C6 C 0 1 N N N 159.420 92.312 5.200 ? ? ? C2A GBF 8 GBF C3A C7 C 0 1 N N N 157.983 91.927 4.898 ? ? ? C3A GBF 9 GBF C4A C8 C 0 1 N N N 157.918 90.501 5.369 ? ? ? C4A GBF 10 GBF CMA C9 C 0 1 N N N 156.973 92.762 5.689 ? ? ? CMA GBF 11 GBF CAA C10 C 0 1 N N N 160.206 92.561 3.907 ? ? ? CAA GBF 12 GBF CBA C11 C 0 1 N N N 160.201 91.414 2.902 ? ? ? CBA GBF 13 GBF CGA C12 C 0 1 N N N 161.179 90.363 3.349 ? ? ? CGA GBF 14 GBF O1A O1 O 0 1 N N N 162.312 90.717 3.627 ? ? ? O1A GBF 15 GBF O2A O2 O 0 1 N N N 160.709 89.122 3.939 ? ? ? O2A GBF 16 GBF NB N2 N 0 1 N N N 157.234 87.736 6.328 ? ? ? NB GBF 17 GBF C1B C13 C 0 1 N N N 156.420 88.454 5.556 ? ? ? C1B GBF 18 GBF C2B C14 C 0 1 N N N 155.290 87.684 5.305 ? ? ? C2B GBF 19 GBF C3B C15 C 0 1 N N N 155.421 86.493 6.030 ? ? ? C3B GBF 20 GBF C4B C16 C 0 1 N N N 156.631 86.605 6.707 ? ? ? C4B GBF 21 GBF CMB C17 C 0 1 N N N 154.184 88.097 4.400 ? ? ? CMB GBF 22 GBF CAB C18 C 0 1 N N N 154.522 85.305 6.108 ? ? ? CAB GBF 23 GBF CBB C19 C 0 1 N N N 153.493 85.047 5.338 ? ? ? CBB GBF 24 GBF NC N3 N 0 1 Y N N 159.349 86.615 8.040 ? ? ? NC GBF 25 GBF C1C C20 C 0 1 Y N N 158.507 85.590 8.174 ? ? ? C1C GBF 26 GBF C2C C21 C 0 1 Y N N 158.772 84.333 8.934 ? ? ? C2C GBF 27 GBF C3C C22 C 0 1 Y N N 160.111 84.853 9.227 ? ? ? C3C GBF 28 GBF C4C C23 C 0 1 Y N N 160.395 86.122 8.734 ? ? ? C4C GBF 29 GBF CMC C24 C 0 1 N N N 157.872 84.272 10.161 ? ? ? CMC GBF 30 GBF CAC C25 C 0 1 N N N 161.116 84.091 10.020 ? ? ? CAC GBF 31 GBF CBC C26 C 0 1 N N N 160.844 82.708 10.576 ? ? ? CBC GBF 32 GBF ND N4 N 0 1 N N N 160.854 88.716 7.683 ? ? ? ND GBF 33 GBF C1D C27 C 0 1 N N N 161.803 88.181 8.425 ? ? ? C1D GBF 34 GBF C2D C28 C 0 1 N N N 163.133 88.968 8.820 ? ? ? C2D GBF 35 GBF C3D C29 C 0 1 N N N 162.659 90.074 8.098 ? ? ? C3D GBF 36 GBF C4D C30 C 0 1 N N N 161.407 89.959 7.453 ? ? ? C4D GBF 37 GBF CMD C31 C 0 1 N N N 164.333 88.586 9.622 ? ? ? CMD GBF 38 GBF CAD C32 C 0 1 N N N 163.029 91.508 7.985 ? ? ? CAD GBF 39 GBF OBD O3 O 0 1 N N N 164.169 92.070 8.050 ? ? ? OBD GBF 40 GBF CBD C33 C 0 1 N N R 162.088 92.169 7.030 ? ? ? CBD GBF 41 GBF CGD C34 C 0 1 N N N 161.441 93.379 7.623 ? ? ? CGD GBF 42 GBF O1D O4 O 0 1 N N N 161.049 93.393 8.762 ? ? ? O1D GBF 43 GBF O2D O5 O 0 1 N N N 161.280 94.586 6.882 ? ? ? O2D GBF 44 GBF CED C35 C 0 1 N N N 160.570 95.644 7.526 ? ? ? CED GBF 45 GBF C1 C36 C 0 1 N N N 161.663 88.105 4.284 ? ? ? C1 GBF 46 GBF C2 C37 C 0 1 N N N 161.634 87.056 3.200 ? ? ? C2 GBF 47 GBF C3 C38 C 0 1 N N N 160.915 85.917 3.230 ? ? ? C3 GBF 48 GBF C4 C39 C 0 1 N N N 161.018 85.021 2.025 ? ? ? C4 GBF 49 GBF C5 C40 C 0 1 N N N 160.015 85.509 4.383 ? ? ? C5 GBF 50 GBF C6 C41 C 0 1 N N N 160.382 84.158 4.964 ? ? ? C6 GBF 51 GBF C7 C42 C 0 1 N N N 159.124 83.431 5.391 ? ? ? C7 GBF 52 GBF C8 C43 C 0 1 N N N 159.230 82.296 6.099 ? ? ? C8 GBF 53 GBF C9 C44 C 0 1 N N N 160.620 81.831 6.449 ? ? ? C9 GBF 54 GBF C10 C45 C 0 1 N N N 157.975 81.554 6.549 ? ? ? C10 GBF 55 GBF C11 C46 C 0 1 N N N 158.131 80.048 6.382 ? ? ? C11 GBF 56 GBF C12 C47 C 0 1 N N N 157.585 79.268 7.578 ? ? ? C12 GBF 57 GBF C13 C48 C 0 1 N N N 158.277 78.254 8.164 ? ? ? C13 GBF 58 GBF C14 C49 C 0 1 N N N 159.637 77.843 7.669 ? ? ? C14 GBF 59 GBF C15 C50 C 0 1 N N N 157.711 77.472 9.341 ? ? ? C15 GBF 60 GBF HHB H1 H 0 1 N N N 156.131 90.251 4.348 ? ? ? HHB GBF 61 GBF HHC H2 H 0 1 N N N 156.510 84.696 7.815 ? ? ? HHC GBF 62 GBF HHD H3 H 0 1 N N N 162.460 86.355 9.483 ? ? ? HHD GBF 63 GBF HMA3 H4 H 0 0 N N N 155.952 92.443 5.433 ? ? ? HMA3 GBF 64 GBF HMA1 H5 H 0 0 N N N 157.143 92.618 6.766 ? ? ? HMA1 GBF 65 GBF HMA2 H6 H 0 0 N N N 157.099 93.825 5.436 ? ? ? HMA2 GBF 66 GBF HAA2 H7 H 0 0 N N N 159.775 93.445 3.414 ? ? ? HAA2 GBF 67 GBF HAA1 H8 H 0 0 N N N 161.251 92.767 4.181 ? ? ? HAA1 GBF 68 GBF HBA1 H9 H 0 0 N N N 159.193 90.978 2.845 ? ? ? HBA1 GBF 69 GBF HBA2 H10 H 0 0 N N N 160.493 91.791 1.911 ? ? ? HBA2 GBF 70 GBF HMB3 H11 H 0 0 N N N 153.415 87.311 4.377 ? ? ? HMB3 GBF 71 GBF HMB2 H12 H 0 0 N N N 153.740 89.034 4.768 ? ? ? HMB2 GBF 72 GBF HMB1 H13 H 0 0 N N N 154.579 88.252 3.385 ? ? ? HMB1 GBF 73 GBF HAB H14 H 0 1 N N N 155.188 84.437 5.994 ? ? ? HAB GBF 74 GBF H1 H15 H 0 1 N N N 154.115 85.323 7.130 ? ? ? H1 GBF 75 GBF HBB3 H16 H 0 0 N N N 153.033 84.096 5.646 ? ? ? HBB3 GBF 76 GBF HBB2 H17 H 0 0 N N N 152.755 85.857 5.429 ? ? ? HBB2 GBF 77 GBF H3 H18 H 0 1 N N N 153.827 84.971 4.293 ? ? ? H3 GBF 78 GBF HMC2 H19 H 0 0 N N N 157.332 83.314 10.173 ? ? ? HMC2 GBF 79 GBF HMC3 H20 H 0 0 N N N 158.485 84.358 11.070 ? ? ? HMC3 GBF 80 GBF HMC1 H21 H 0 0 N N N 157.149 85.100 10.127 ? ? ? HMC1 GBF 81 GBF HAC1 H22 H 0 0 N N N 162.001 83.991 9.374 ? ? ? HAC1 GBF 82 GBF H4 H23 H 0 1 N N N 161.364 84.723 10.885 ? ? ? H4 GBF 83 GBF HBC3 H24 H 0 0 N N N 161.730 82.351 11.122 ? ? ? HBC3 GBF 84 GBF HBC2 H25 H 0 0 N N N 159.984 82.751 11.260 ? ? ? HBC2 GBF 85 GBF HBC1 H26 H 0 0 N N N 160.621 82.018 9.749 ? ? ? HBC1 GBF 86 GBF HMD1 H27 H 0 0 N N N 165.036 89.431 9.656 ? ? ? HMD1 GBF 87 GBF HMD2 H28 H 0 0 N N N 164.023 88.326 10.645 ? ? ? HMD2 GBF 88 GBF HMD3 H29 H 0 0 N N N 164.824 87.719 9.156 ? ? ? HMD3 GBF 89 GBF HBD H30 H 0 1 N N N 162.613 92.435 6.100 ? ? ? HBD GBF 90 GBF HED1 H31 H 0 0 N N N 160.516 96.513 6.853 ? ? ? HED1 GBF 91 GBF HED3 H32 H 0 0 N N N 159.552 95.306 7.772 ? ? ? HED3 GBF 92 GBF HED2 H33 H 0 0 N N N 161.095 95.928 8.450 ? ? ? HED2 GBF 93 GBF H12 H34 H 0 1 N N N 162.669 88.544 4.353 ? ? ? H12 GBF 94 GBF H11 H35 H 0 1 N N N 161.394 87.652 5.250 ? ? ? H11 GBF 95 GBF H2 H36 H 0 1 N N N 162.242 87.233 2.325 ? ? ? H2 GBF 96 GBF H41 H37 H 0 1 N N N 160.388 84.132 2.174 ? ? ? H41 GBF 97 GBF H43 H38 H 0 1 N N N 160.677 85.566 1.133 ? ? ? H43 GBF 98 GBF H42 H39 H 0 1 N N N 162.064 84.710 1.888 ? ? ? H42 GBF 99 GBF H52 H40 H 0 1 N N N 160.095 86.267 5.177 ? ? ? H52 GBF 100 GBF H51 H41 H 0 1 N N N 158.977 85.466 4.021 ? ? ? H51 GBF 101 GBF H62 H42 H 0 1 N N N 160.909 83.563 4.203 ? ? ? H62 GBF 102 GBF H61 H43 H 0 1 N N N 161.037 84.300 5.836 ? ? ? H61 GBF 103 GBF H71 H44 H 0 1 N N N 158.152 83.822 5.129 ? ? ? H71 GBF 104 GBF H92 H45 H 0 1 N N N 160.560 80.896 7.026 ? ? ? H92 GBF 105 GBF H93 H46 H 0 1 N N N 161.191 81.656 5.525 ? ? ? H93 GBF 106 GBF H91 H47 H 0 1 N N N 161.123 82.602 7.051 ? ? ? H91 GBF 107 GBF H102 H48 H 0 0 N N N 157.787 81.779 7.609 ? ? ? H102 GBF 108 GBF H101 H49 H 0 0 N N N 157.121 81.895 5.945 ? ? ? H101 GBF 109 GBF H111 H50 H 0 0 N N N 157.587 79.735 5.478 ? ? ? H111 GBF 110 GBF H112 H51 H 0 0 N N N 159.200 79.814 6.266 ? ? ? H112 GBF 111 GBF H121 H52 H 0 0 N N N 156.615 79.532 7.972 ? ? ? H121 GBF 112 GBF H142 H53 H 0 0 N N N 160.014 77.010 8.280 ? ? ? H142 GBF 113 GBF H141 H54 H 0 0 N N N 159.564 77.523 6.619 ? ? ? H141 GBF 114 GBF H143 H55 H 0 0 N N N 160.328 78.696 7.745 ? ? ? H143 GBF 115 GBF H152 H56 H 0 0 N N N 158.434 76.704 9.653 ? ? ? H152 GBF 116 GBF H151 H57 H 0 0 N N N 157.520 78.158 10.179 ? ? ? H151 GBF 117 GBF H5 H58 H 0 1 N N N 156.770 76.989 9.041 ? ? ? H5 GBF 118 # # 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 GBF MG NA SING N N 1 GBF MG NB SING N N 2 GBF MG NC SING N N 3 GBF MG ND SING N N 4 GBF CHA C1A DOUB N N 5 GBF CHA C4D SING N N 6 GBF CHA CBD SING N N 7 GBF CHB C4A DOUB N N 8 GBF CHB C1B SING N N 9 GBF CHC C4B DOUB N N 10 GBF CHC C1C SING N N 11 GBF CHD C4C SING N N 12 GBF CHD C1D DOUB N N 13 GBF NA C1A SING N N 14 GBF NA C4A SING N N 15 GBF C1A C2A SING N N 16 GBF C2A C3A DOUB N N 17 GBF C2A CAA SING N N 18 GBF C3A C4A SING N N 19 GBF C3A CMA SING N N 20 GBF CAA CBA SING N N 21 GBF CBA CGA SING N N 22 GBF CGA O1A DOUB N N 23 GBF CGA O2A SING N N 24 GBF O2A C1 SING N N 25 GBF NB C1B DOUB N N 26 GBF NB C4B SING N N 27 GBF C1B C2B SING N N 28 GBF C2B C3B DOUB N N 29 GBF C2B CMB SING N N 30 GBF C3B C4B SING N N 31 GBF C3B CAB SING N N 32 GBF CAB CBB SING N N 33 GBF NC C1C SING Y N 34 GBF NC C4C SING Y N 35 GBF C1C C2C DOUB Y N 36 GBF C2C C3C SING Y N 37 GBF C2C CMC SING N N 38 GBF C3C C4C DOUB Y N 39 GBF C3C CAC SING N N 40 GBF CAC CBC SING N N 41 GBF ND C1D SING N N 42 GBF ND C4D DOUB N N 43 GBF C1D C2D SING N N 44 GBF C2D C3D DOUB N N 45 GBF C2D CMD SING N N 46 GBF C3D C4D SING N N 47 GBF C3D CAD SING N N 48 GBF CAD OBD DOUB N N 49 GBF CAD CBD SING N N 50 GBF CBD CGD SING N N 51 GBF CGD O1D DOUB N N 52 GBF CGD O2D SING N N 53 GBF O2D CED SING N N 54 GBF C1 C2 SING N N 55 GBF C2 C3 DOUB N Z 56 GBF C3 C4 SING N N 57 GBF C3 C5 SING N N 58 GBF C5 C6 SING N N 59 GBF C6 C7 SING N N 60 GBF C7 C8 DOUB N E 61 GBF C8 C9 SING N N 62 GBF C8 C10 SING N N 63 GBF C10 C11 SING N N 64 GBF C11 C12 SING N N 65 GBF C12 C13 DOUB N N 66 GBF C13 C14 SING N N 67 GBF C13 C15 SING N N 68 GBF CHB HHB SING N N 69 GBF CHC HHC SING N N 70 GBF CHD HHD SING N N 71 GBF CMA HMA3 SING N N 72 GBF CMA HMA1 SING N N 73 GBF CMA HMA2 SING N N 74 GBF CAA HAA2 SING N N 75 GBF CAA HAA1 SING N N 76 GBF CBA HBA1 SING N N 77 GBF CBA HBA2 SING N N 78 GBF CMB HMB3 SING N N 79 GBF CMB HMB2 SING N N 80 GBF CMB HMB1 SING N N 81 GBF CAB HAB SING N N 82 GBF CAB H1 SING N N 83 GBF CBB HBB3 SING N N 84 GBF CBB HBB2 SING N N 85 GBF CBB H3 SING N N 86 GBF CMC HMC2 SING N N 87 GBF CMC HMC3 SING N N 88 GBF CMC HMC1 SING N N 89 GBF CAC HAC1 SING N N 90 GBF CAC H4 SING N N 91 GBF CBC HBC3 SING N N 92 GBF CBC HBC2 SING N N 93 GBF CBC HBC1 SING N N 94 GBF CMD HMD1 SING N N 95 GBF CMD HMD2 SING N N 96 GBF CMD HMD3 SING N N 97 GBF CBD HBD SING N N 98 GBF CED HED1 SING N N 99 GBF CED HED3 SING N N 100 GBF CED HED2 SING N N 101 GBF C1 H12 SING N N 102 GBF C1 H11 SING N N 103 GBF C2 H2 SING N N 104 GBF C4 H41 SING N N 105 GBF C4 H43 SING N N 106 GBF C4 H42 SING N N 107 GBF C5 H52 SING N N 108 GBF C5 H51 SING N N 109 GBF C6 H62 SING N N 110 GBF C6 H61 SING N N 111 GBF C7 H71 SING N N 112 GBF C9 H92 SING N N 113 GBF C9 H93 SING N N 114 GBF C9 H91 SING N N 115 GBF C10 H102 SING N N 116 GBF C10 H101 SING N N 117 GBF C11 H111 SING N N 118 GBF C11 H112 SING N N 119 GBF C12 H121 SING N N 120 GBF C14 H142 SING N N 121 GBF C14 H141 SING N N 122 GBF C14 H143 SING N N 123 GBF C15 H152 SING N N 124 GBF C15 H151 SING N N 125 GBF C15 H5 SING N N 126 # # 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 GBF SMILES ACDLabs 12.01 "[Mg]321N4C5=C9C8=N1C(=Cc7n2c(C=C6N3=C(C=C4C(=C5CCC(=O)OC\C=C(\C)CC\C=C(/C)CC\C=C(/C)C)C)C(=C6CC)C)c(c7CC)C)C(=C8C(=O)C9C(=O)OC)C" GBF InChI InChI 1.03 "InChI=1S/C50H59N4O5.Mg/c1-12-34-30(7)37-24-39-32(9)36(20-21-43(55)59-23-22-29(6)19-15-18-28(5)17-14-16-27(3)4)47(53-39)45-46(50(57)58-11)49(56)44-33(10)40(54-48(44)45)26-42-35(13-2)31(8)38(52-42)25-41(34)51-37;/h16,18,22,24-26,46H,12-15,17,19-21,23H2,1-11H3,(H-,51,52,53,54,56);/q-1;+2/p-1/b28-18+,29-22-,37-24-,38-25-,39-24-,40-26-,41-25-,42-26-,47-45-;/t46-;/m1./s1" GBF InChIKey InChI 1.03 LRFAKGNZCOQNAG-QZHKZBCOSA-M GBF SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)C2=NC1=Cc3n4[Mg][N@]5C(=C2)C(=C(CCC(=O)OC\C=C(\C)CC\C=C(/C)CCC=C(C)C)C5=C6[C@@H](C(=O)OC)C(=O)C7=C(C)C(=Cc4c(CC)c3C)N=C67)C" GBF SMILES CACTVS 3.385 "CCC1=C(C)C2=NC1=Cc3n4[Mg][N]5C(=C2)C(=C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C5=C6[CH](C(=O)OC)C(=O)C7=C(C)C(=Cc4c(CC)c3C)N=C67)C" GBF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1c(c2n3c1C=C4C(=C5C(=O)[C@@H](C6=C7C(=C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)CC)C)CCC(=O)OC/C=C(/C)\CC/C=C(\C)/CCC=C(C)C)C(=O)OC)C)C" GBF SMILES "OpenEye OEToolkits" 2.0.6 "CCc1c(c2n3c1C=C4C(=C5C(=O)C(C6=C7C(=C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)CC)C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OC)C)C" # _pdbx_chem_comp_identifier.comp_id GBF _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "[methyl 9,14-diethyl-4,8,13,18-tetramethyl-20-oxo-3-{3-oxo-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GBF "Create component" 2017-08-11 RCSB GBF "Other modification" 2017-08-16 RCSB GBF "Modify name" 2017-08-16 RCSB GBF "Other modification" 2017-08-31 RCSB GBF "Initial release" 2017-09-06 RCSB ##