data_5B8 # _chem_comp.id 5B8 _chem_comp.name "(1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H56 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-01 _chem_comp.pdbx_modified_date 2015-10-09 _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 680.871 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5B8 _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 5DIT _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 5B8 CAW C1 C 0 1 N N N -11.274 -2.678 -25.488 -3.019 -3.141 0.964 CAW 5B8 1 5B8 CAO C2 C 0 1 N N N -11.784 -3.970 -24.844 -4.367 -2.419 0.913 CAO 5B8 2 5B8 CAN C3 C 0 1 N N N -11.323 -3.956 -23.400 -5.464 -3.413 0.525 CAN 5B8 3 5B8 CAP C4 C 0 1 N N N -9.809 -4.086 -23.348 -5.150 -4.006 -0.851 CAP 5B8 4 5B8 CAX C5 C 0 1 N N N -9.126 -3.009 -24.198 -3.802 -4.728 -0.800 CAX 5B8 5 5B8 CBS C6 C 0 1 N N N -9.729 -2.929 -25.608 -2.706 -3.734 -0.411 CBS 5B8 6 5B8 CBU C7 C 0 1 N N S -8.966 -1.867 -26.467 -1.358 -4.455 -0.360 CBU 5B8 7 5B8 CBQ C8 C 0 1 N N R -9.577 -1.768 -27.887 -1.088 -5.127 -1.708 CBQ 5B8 8 5B8 CAC C9 C 0 1 N N N -8.654 -0.996 -28.825 -0.928 -4.056 -2.789 CAC 5B8 9 5B8 OAF O1 O 0 1 N N N -9.755 -3.076 -28.441 0.111 -5.900 -1.623 OAF 5B8 10 5B8 CBK C10 C 0 1 N N N -8.938 -0.456 -25.800 -0.266 -3.459 -0.068 CBK 5B8 11 5B8 OAE O2 O 0 1 N N N -10.011 0.081 -25.492 -0.339 -2.332 -0.509 OAE 5B8 12 5B8 N N1 N 0 1 N N N -7.728 0.151 -25.569 0.793 -3.821 0.683 N 5B8 13 5B8 CBA C11 C 0 1 N N N -6.378 -0.414 -25.962 0.958 -5.213 1.123 CBA 5B8 14 5B8 CAR C12 C 0 1 N N N -5.280 -0.156 -24.999 2.349 -5.701 0.707 CAR 5B8 15 5B8 CAQ C13 C 0 1 N N N -5.299 1.330 -24.710 3.407 -4.739 1.253 CAQ 5B8 16 5B8 CB C14 C 0 1 N N N -6.587 1.733 -24.018 3.187 -3.345 0.661 CB 5B8 17 5B8 CA C15 C 0 1 N N S -7.773 1.519 -24.953 1.808 -2.832 1.072 CA 5B8 18 5B8 C C16 C 0 1 N N N -7.825 2.522 -25.962 1.531 -1.524 0.378 C 5B8 19 5B8 O O3 O 0 1 N N N -8.245 3.658 -25.716 1.612 -1.449 -0.825 O 5B8 20 5B8 OBI O4 O 0 1 N N N -7.381 2.128 -27.198 1.194 -0.441 1.097 OBI 5B8 21 5B8 CBR C17 C 0 1 N N R -7.449 3.097 -28.268 0.941 0.785 0.362 CBR 5B8 22 5B8 CAZ C18 C 0 1 N N N -8.852 3.026 -28.855 2.245 1.573 0.220 CAZ 5B8 23 5B8 CAV C19 C 0 1 N N N -9.155 4.201 -29.749 3.228 0.779 -0.643 CAV 5B8 24 5B8 CBL C20 C 0 1 Y N N -9.486 5.407 -29.065 4.513 1.555 -0.783 CBL 5B8 25 5B8 CAM C21 C 0 1 Y N N -10.718 5.633 -28.418 5.531 1.375 0.135 CAM 5B8 26 5B8 CAJ C22 C 0 1 Y N N -8.550 6.436 -29.106 4.673 2.440 -1.833 CAJ 5B8 27 5B8 CAK C23 C 0 1 Y N N -8.801 7.648 -28.491 5.849 3.154 -1.966 CAK 5B8 28 5B8 CBO C24 C 0 1 Y N N -10.004 7.873 -27.831 6.871 2.983 -1.046 CBO 5B8 29 5B8 OBE O5 O 0 1 N N N -10.209 9.105 -27.255 8.029 3.684 -1.176 OBE 5B8 30 5B8 CAA C25 C 0 1 N N N -11.054 9.326 -26.113 8.124 4.580 -2.285 CAA 5B8 31 5B8 CBP C26 C 0 1 Y N N -10.981 6.868 -27.801 6.712 2.087 0.007 CBP 5B8 32 5B8 OBF O6 O 0 1 N N N -12.131 7.169 -27.130 7.714 1.911 0.910 OBF 5B8 33 5B8 CAB C27 C 0 1 N N N -13.358 6.598 -27.615 7.481 0.976 1.964 CAB 5B8 34 5B8 CBN C28 C 0 1 Y N N -6.390 2.731 -29.120 -0.070 1.618 1.107 CBN 5B8 35 5B8 CAL C29 C 0 1 Y N N -5.334 3.612 -29.269 -1.054 2.295 0.412 CAL 5B8 36 5B8 CAI C30 C 0 1 Y N N -6.305 1.491 -29.749 -0.015 1.700 2.486 CAI 5B8 37 5B8 CAG C31 C 0 1 Y N N -5.209 1.169 -30.553 -0.941 2.464 3.173 CAG 5B8 38 5B8 CAH C32 C 0 1 Y N N -4.165 2.082 -30.714 -1.924 3.146 2.483 CAH 5B8 39 5B8 CBM C33 C 0 1 Y N N -4.238 3.307 -30.054 -1.984 3.061 1.099 CBM 5B8 40 5B8 OBH O7 O 0 1 N N N -3.299 4.283 -30.152 -2.950 3.732 0.417 OBH 5B8 41 5B8 CAU C34 C 0 1 N N N -1.957 3.906 -30.312 -3.870 4.507 1.189 CAU 5B8 42 5B8 CBD C35 C 0 1 N N N -1.162 5.118 -29.845 -4.875 5.184 0.256 CBD 5B8 43 5B8 NBV N2 N 0 1 N N N -0.760 6.025 -30.959 -5.691 4.161 -0.410 NBV 5B8 44 5B8 CBB C36 C 0 1 N N N -1.878 6.479 -31.810 -6.502 4.751 -1.485 CBB 5B8 45 5B8 CAS C37 C 0 1 N N N -1.376 7.318 -32.985 -7.290 3.643 -2.190 CAS 5B8 46 5B8 OBG O8 O 0 1 N N N -0.324 6.593 -33.681 -8.089 2.948 -1.228 OBG 5B8 47 5B8 CAT C38 C 0 1 N N N 0.808 6.466 -32.853 -7.331 2.360 -0.167 CAT 5B8 48 5B8 CBC C39 C 0 1 N N N 0.356 5.484 -31.763 -6.544 3.455 0.558 CBC 5B8 49 5B8 H1 H1 H 0 1 N N N -11.485 -1.808 -24.849 -2.238 -2.433 1.241 H1 5B8 50 5B8 H2 H2 H 0 1 N N N -11.728 -2.524 -26.478 -3.063 -3.941 1.703 H2 5B8 51 5B8 H3 H3 H 0 1 N N N -12.882 -4.007 -24.890 -4.591 -1.997 1.893 H3 5B8 52 5B8 H4 H4 H 0 1 N N N -11.366 -4.843 -25.366 -4.324 -1.619 0.174 H4 5B8 53 5B8 H5 H5 H 0 1 N N N -11.626 -3.010 -22.928 -5.507 -4.213 1.264 H5 5B8 54 5B8 H6 H6 H 0 1 N N N -11.782 -4.798 -22.861 -6.424 -2.899 0.488 H6 5B8 55 5B8 H7 H7 H 0 1 N N N -9.522 -5.077 -23.728 -5.931 -4.715 -1.127 H7 5B8 56 5B8 H8 H8 H 0 1 N N N -9.477 -3.983 -22.305 -5.107 -3.206 -1.590 H8 5B8 57 5B8 H9 H9 H 0 1 N N N -8.055 -3.247 -24.281 -3.846 -5.528 -0.061 H9 5B8 58 5B8 H10 H10 H 0 1 N N N -9.247 -2.034 -23.703 -3.579 -5.150 -1.780 H10 5B8 59 5B8 H11 H11 H 0 1 N N N -9.590 -3.908 -26.091 -2.662 -2.934 -1.150 H11 5B8 60 5B8 H12 H12 H 0 1 N N N -7.925 -2.208 -26.571 -1.380 -5.211 0.424 H12 5B8 61 5B8 H13 H13 H 0 1 N N N -10.542 -1.245 -27.822 -1.923 -5.779 -1.963 H13 5B8 62 5B8 H14 H14 H 0 1 N N N -8.494 0.018 -28.430 -0.144 -3.359 -2.497 H14 5B8 63 5B8 H15 H15 H 0 1 N N N -7.688 -1.517 -28.900 -0.660 -4.530 -3.734 H15 5B8 64 5B8 H16 H16 H 0 1 N N N -9.114 -0.932 -29.822 -1.868 -3.516 -2.907 H16 5B8 65 5B8 H17 H17 H 0 1 N N N -10.327 -3.584 -27.878 0.047 -6.662 -1.031 H17 5B8 66 5B8 H18 H18 H 0 1 N N N -6.484 -1.503 -26.073 0.861 -5.267 2.208 H18 5B8 67 5B8 H19 H19 H 0 1 N N N -6.093 0.027 -26.929 0.197 -5.837 0.655 H19 5B8 68 5B8 H20 H20 H 0 1 N N N -5.446 -0.725 -24.072 2.521 -6.698 1.110 H20 5B8 69 5B8 H21 H21 H 0 1 N N N -4.314 -0.445 -25.438 2.413 -5.732 -0.381 H21 5B8 70 5B8 H22 H22 H 0 1 N N N -4.448 1.581 -24.060 3.326 -4.690 2.339 H22 5B8 71 5B8 H23 H23 H 0 1 N N N -5.212 1.882 -25.658 4.399 -5.097 0.979 H23 5B8 72 5B8 H24 H24 H 0 1 N N N -6.532 2.795 -23.737 3.954 -2.667 1.033 H24 5B8 73 5B8 H25 H25 H 0 1 N N N -6.721 1.121 -23.114 3.243 -3.398 -0.426 H25 5B8 74 5B8 H26 H26 H 0 1 N N N -8.687 1.582 -24.345 1.782 -2.688 2.152 H26 5B8 75 5B8 H27 H27 H 0 1 N N N -7.285 4.108 -27.866 0.553 0.543 -0.627 H27 5B8 76 5B8 H28 H28 H 0 1 N N N -9.580 3.011 -28.031 2.040 2.533 -0.253 H28 5B8 77 5B8 H29 H29 H 0 1 N N N -8.944 2.101 -29.443 2.679 1.739 1.206 H29 5B8 78 5B8 H30 H30 H 0 1 N N N -10.004 3.930 -30.393 3.433 -0.181 -0.170 H30 5B8 79 5B8 H31 H31 H 0 1 N N N -8.269 4.394 -30.372 2.794 0.613 -1.629 H31 5B8 80 5B8 H32 H32 H 0 1 N N N -11.464 4.852 -28.396 5.405 0.679 0.951 H32 5B8 81 5B8 H33 H33 H 0 1 N N N -7.615 6.285 -29.625 3.876 2.575 -2.550 H33 5B8 82 5B8 H34 H34 H 0 1 N N N -8.055 8.428 -28.523 5.972 3.845 -2.787 H34 5B8 83 5B8 H35 H35 H 0 1 N N N -11.046 10.395 -25.852 8.014 4.022 -3.214 H35 5B8 84 5B8 H36 H36 H 0 1 N N N -12.082 9.014 -26.352 7.335 5.329 -2.215 H36 5B8 85 5B8 H37 H37 H 0 1 N N N -10.681 8.738 -25.262 9.096 5.074 -2.270 H37 5B8 86 5B8 H38 H38 H 0 1 N N N -14.193 6.927 -26.979 8.357 0.932 2.612 H38 5B8 87 5B8 H39 H39 H 0 1 N N N -13.533 6.929 -28.649 6.616 1.293 2.546 H39 5B8 88 5B8 H40 H40 H 0 1 N N N -13.287 5.501 -27.588 7.293 -0.010 1.541 H40 5B8 89 5B8 H41 H41 H 0 1 N N N -5.367 4.563 -28.759 -1.099 2.227 -0.664 H41 5B8 90 5B8 H42 H42 H 0 1 N N N -7.097 0.769 -29.613 0.752 1.167 3.028 H42 5B8 91 5B8 H43 H43 H 0 1 N N N -5.169 0.212 -31.051 -0.897 2.526 4.251 H43 5B8 92 5B8 H44 H44 H 0 1 N N N -3.317 1.843 -31.338 -2.647 3.742 3.020 H44 5B8 93 5B8 H45 H45 H 0 1 N N N -1.724 3.026 -29.694 -4.400 3.855 1.883 H45 5B8 94 5B8 H46 H46 H 0 1 N N N -1.739 3.681 -31.367 -3.324 5.266 1.749 H46 5B8 95 5B8 H47 H47 H 0 1 N N N -0.253 4.764 -29.337 -5.521 5.844 0.835 H47 5B8 96 5B8 H48 H48 H 0 1 N N N -1.780 5.689 -29.136 -4.339 5.766 -0.494 H48 5B8 97 5B8 H50 H50 H 0 1 N N N -2.566 7.087 -31.204 -7.195 5.477 -1.061 H50 5B8 98 5B8 H51 H51 H 0 1 N N N -2.412 5.600 -32.200 -5.849 5.247 -2.203 H51 5B8 99 5B8 H52 H52 H 0 1 N N N -0.978 8.273 -32.611 -7.936 4.083 -2.950 H52 5B8 100 5B8 H53 H53 H 0 1 N N N -2.207 7.514 -33.678 -6.597 2.946 -2.660 H53 5B8 101 5B8 H54 H54 H 0 1 N N N 1.662 6.061 -33.416 -8.007 1.872 0.535 H54 5B8 102 5B8 H55 H55 H 0 1 N N N 1.085 7.437 -32.416 -6.639 1.625 -0.578 H55 5B8 103 5B8 H56 H56 H 0 1 N N N 0.029 4.549 -32.241 -5.921 3.004 1.330 H56 5B8 104 5B8 H57 H57 H 0 1 N N N 1.206 5.277 -31.097 -7.238 4.161 1.014 H57 5B8 105 # 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 5B8 OBG CAS SING N N 1 5B8 OBG CAT SING N N 2 5B8 CAS CBB SING N N 3 5B8 CAT CBC SING N N 4 5B8 CBB NBV SING N N 5 5B8 CBC NBV SING N N 6 5B8 NBV CBD SING N N 7 5B8 CAH CAG DOUB Y N 8 5B8 CAH CBM SING Y N 9 5B8 CAG CAI SING Y N 10 5B8 CAU OBH SING N N 11 5B8 CAU CBD SING N N 12 5B8 OBH CBM SING N N 13 5B8 CBM CAL DOUB Y N 14 5B8 CAI CBN DOUB Y N 15 5B8 CAV CBL SING N N 16 5B8 CAV CAZ SING N N 17 5B8 CAL CBN SING Y N 18 5B8 CBN CBR SING N N 19 5B8 CAJ CBL DOUB Y N 20 5B8 CAJ CAK SING Y N 21 5B8 CBL CAM SING Y N 22 5B8 CAZ CBR SING N N 23 5B8 CAC CBQ SING N N 24 5B8 CAK CBO DOUB Y N 25 5B8 OAF CBQ SING N N 26 5B8 CAM CBP DOUB Y N 27 5B8 CBR OBI SING N N 28 5B8 CBQ CBU SING N N 29 5B8 CBO CBP SING Y N 30 5B8 CBO OBE SING N N 31 5B8 CBP OBF SING N N 32 5B8 CAB OBF SING N N 33 5B8 OBE CAA SING N N 34 5B8 OBI C SING N N 35 5B8 CBU CBK SING N N 36 5B8 CBU CBS SING N N 37 5B8 CBA N SING N N 38 5B8 CBA CAR SING N N 39 5B8 C O DOUB N N 40 5B8 C CA SING N N 41 5B8 CBK N SING N N 42 5B8 CBK OAE DOUB N N 43 5B8 CBS CAW SING N N 44 5B8 CBS CAX SING N N 45 5B8 N CA SING N N 46 5B8 CAW CAO SING N N 47 5B8 CAR CAQ SING N N 48 5B8 CA CB SING N N 49 5B8 CAO CAN SING N N 50 5B8 CAQ CB SING N N 51 5B8 CAX CAP SING N N 52 5B8 CAN CAP SING N N 53 5B8 CAW H1 SING N N 54 5B8 CAW H2 SING N N 55 5B8 CAO H3 SING N N 56 5B8 CAO H4 SING N N 57 5B8 CAN H5 SING N N 58 5B8 CAN H6 SING N N 59 5B8 CAP H7 SING N N 60 5B8 CAP H8 SING N N 61 5B8 CAX H9 SING N N 62 5B8 CAX H10 SING N N 63 5B8 CBS H11 SING N N 64 5B8 CBU H12 SING N N 65 5B8 CBQ H13 SING N N 66 5B8 CAC H14 SING N N 67 5B8 CAC H15 SING N N 68 5B8 CAC H16 SING N N 69 5B8 OAF H17 SING N N 70 5B8 CBA H18 SING N N 71 5B8 CBA H19 SING N N 72 5B8 CAR H20 SING N N 73 5B8 CAR H21 SING N N 74 5B8 CAQ H22 SING N N 75 5B8 CAQ H23 SING N N 76 5B8 CB H24 SING N N 77 5B8 CB H25 SING N N 78 5B8 CA H26 SING N N 79 5B8 CBR H27 SING N N 80 5B8 CAZ H28 SING N N 81 5B8 CAZ H29 SING N N 82 5B8 CAV H30 SING N N 83 5B8 CAV H31 SING N N 84 5B8 CAM H32 SING N N 85 5B8 CAJ H33 SING N N 86 5B8 CAK H34 SING N N 87 5B8 CAA H35 SING N N 88 5B8 CAA H36 SING N N 89 5B8 CAA H37 SING N N 90 5B8 CAB H38 SING N N 91 5B8 CAB H39 SING N N 92 5B8 CAB H40 SING N N 93 5B8 CAL H41 SING N N 94 5B8 CAI H42 SING N N 95 5B8 CAG H43 SING N N 96 5B8 CAH H44 SING N N 97 5B8 CAU H45 SING N N 98 5B8 CAU H46 SING N N 99 5B8 CBD H47 SING N N 100 5B8 CBD H48 SING N N 101 5B8 CBB H50 SING N N 102 5B8 CBB H51 SING N N 103 5B8 CAS H52 SING N N 104 5B8 CAS H53 SING N N 105 5B8 CAT H54 SING N N 106 5B8 CAT H55 SING N N 107 5B8 CBC H56 SING N N 108 5B8 CBC H57 SING N N 109 # 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 5B8 SMILES ACDLabs 12.01 "C1CCCCC1C(C(N2C(CCCC2)C(=O)OC(CCc3cc(c(cc3)OC)OC)c4cc(ccc4)OCCN5CCOCC5)=O)C(C)O" 5B8 InChI InChI 1.03 ;InChI=1S/C39H56N2O8/c1-28(42)37(30-10-5-4-6-11-30)38(43)41-19-8-7-14-33(41)39(44)49-34(17-15-29-16-18-35(45-2)36(26-29)46-3)31-12-9-13-32(27-31)48-25-22-40-20-23-47-24-21-40/h9,12-13,16,18,26-28,30,33-34,37,42H,4-8,10-11,14-15,17,19-25H2,1-3H3/t28-,33+,34-,37-/m1/s1 ; 5B8 InChIKey InChI 1.03 RUPZPRKPEAFHDB-JEPHQYQUSA-N 5B8 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H]([C@@H](C)O)C3CCCCC3)c4cccc(OCCN5CCOCC5)c4)cc1OC" 5B8 SMILES CACTVS 3.385 "COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH]([CH](C)O)C3CCCCC3)c4cccc(OCCN5CCOCC5)c4)cc1OC" 5B8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]([C@H](C1CCCCC1)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCCN5CCOCC5)O" 5B8 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(C1CCCCC1)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCCN5CCOCC5)O" # 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 5B8 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate" 5B8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-oxidanyl-butanoyl]piperidine-2-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5B8 "Create component" 2015-09-01 EBI 5B8 "Initial release" 2015-10-14 RCSB #