data_HLB # _chem_comp.id HLB _chem_comp.name "5-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[8-[[(1~{R},2~{S},3~{S},4~{S},5~{R})-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octyl]pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C45 H65 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-12-13 _chem_comp.pdbx_modified_date 2019-05-30 _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 742.021 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HLB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6Q7J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HLB C1 C1 C 0 1 N N S -16.827 -4.590 -15.823 -15.420 -1.139 -0.778 C1 HLB 1 HLB C2 C2 C 0 1 N N S -17.308 -4.358 -14.388 -16.688 -1.156 0.078 C2 HLB 2 HLB C3 C3 C 0 1 N N S -18.159 -3.109 -14.375 -16.719 -2.434 0.918 C3 HLB 3 HLB C4 C4 C 0 1 N N R -17.227 -1.935 -14.622 -15.488 -2.477 1.827 C4 HLB 4 HLB C5 C5 C 0 1 N N N -16.387 -2.121 -15.885 -14.221 -2.460 0.970 C5 HLB 5 HLB C6 C6 C 0 1 N N R -15.757 -3.524 -16.075 -14.190 -1.182 0.130 C6 HLB 6 HLB C8 C7 C 0 1 N N N -13.491 -4.379 -15.877 -11.835 -0.622 0.062 C8 HLB 7 HLB N7 N1 N 0 1 N N N -14.593 -3.732 -15.191 -12.973 -1.165 -0.692 N7 HLB 8 HLB C9 C8 C 0 1 N N N -12.362 -4.535 -14.908 -10.589 -0.621 -0.826 C9 HLB 9 HLB C10 C9 C 0 1 N N N -11.233 -5.350 -15.522 -9.404 -0.056 -0.040 C10 HLB 10 HLB C11 C10 C 0 1 N N N -9.857 -4.861 -15.024 -8.158 -0.055 -0.928 C11 HLB 11 HLB C12 C11 C 0 1 N N N -8.875 -6.013 -14.826 -6.973 0.511 -0.142 C12 HLB 12 HLB O13 O1 O 0 1 N N N -18.795 -2.945 -13.113 -16.713 -3.572 0.054 O13 HLB 13 HLB O14 O2 O 0 1 N N N -18.042 -0.740 -14.634 -15.495 -1.339 2.691 O14 HLB 14 HLB O15 O3 O 0 1 N N N -17.992 -5.495 -13.896 -16.694 -0.018 0.942 O15 HLB 15 HLB O1 O4 O 0 1 N Y N -17.889 -4.445 -16.836 -15.391 0.055 -1.563 O1 HLB 16 HLB H1 H1 H 0 1 N N N -16.370 -5.588 -15.896 -15.415 -2.007 -1.438 H1 HLB 17 HLB H2 H2 H 0 1 N N N -16.422 -4.171 -13.764 -17.564 -1.125 -0.569 H2 HLB 18 HLB H3 H3 H 0 1 N N N -18.903 -3.162 -15.184 -17.622 -2.446 1.528 H3 HLB 19 HLB H4 H4 H 0 1 N N N -16.534 -1.876 -13.770 -15.510 -3.388 2.425 H4 HLB 20 HLB H5 H5 H 0 1 N N N -15.570 -1.385 -15.858 -13.344 -2.491 1.618 H5 HLB 21 HLB H6 H6 H 0 1 N N N -17.033 -1.921 -16.753 -14.216 -3.328 0.311 H6 HLB 22 HLB H7 H7 H 0 1 N N N -15.428 -3.609 -17.121 -14.195 -0.314 0.789 H7 HLB 23 HLB H8 H8 H 0 1 N N N -13.808 -5.367 -16.241 -12.060 0.398 0.374 H8 HLB 24 HLB H9 H9 H 0 1 N N N -13.168 -3.761 -16.728 -11.654 -1.240 0.942 H9 HLB 25 HLB H10 H10 H 0 1 N N N -14.284 -2.844 -14.852 -12.764 -2.086 -1.048 H10 HLB 26 HLB H12 H12 H 0 1 N N N -11.981 -3.540 -14.634 -10.364 -1.641 -1.138 H12 HLB 27 HLB H13 H13 H 0 1 N N N -12.728 -5.048 -14.007 -10.770 -0.004 -1.705 H13 HLB 28 HLB H14 H14 H 0 1 N N N -11.274 -5.252 -16.617 -9.629 0.964 0.272 H14 HLB 29 HLB H15 H15 H 0 1 N N N -11.361 -6.406 -15.244 -9.223 -0.673 0.840 H15 HLB 30 HLB H16 H16 H 0 1 N N N -9.440 -4.163 -15.764 -7.933 -1.075 -1.240 H16 HLB 31 HLB H17 H17 H 0 1 N N N -9.992 -4.341 -14.064 -8.339 0.563 -1.807 H17 HLB 32 HLB H18 H18 H 0 1 N N N -9.393 -6.964 -14.635 -7.197 1.531 0.170 H18 HLB 33 HLB H19 H19 H 0 1 N N N -8.201 -6.129 -15.688 -6.792 -0.107 0.738 H19 HLB 34 HLB H21 H21 H 0 1 N N N -19.379 -3.677 -12.955 -16.731 -4.419 0.519 H21 HLB 35 HLB H22 H22 H 0 1 N N N -18.536 -0.685 -13.825 -16.271 -1.285 3.265 H22 HLB 36 HLB H23 H23 H 0 1 N N N -18.281 -5.331 -13.006 -17.471 0.036 1.516 H23 HLB 37 HLB H24 H24 H 0 1 N N N -18.559 -5.102 -16.689 -16.143 0.149 -2.164 H24 HLB 38 HLB C7 C12 C 0 1 N N N ? ? ? -5.727 0.512 -1.030 C7 HLB 39 HLB C13 C13 C 0 1 N N N ? ? ? -4.542 1.077 -0.244 C13 HLB 40 HLB C14 C14 C 0 1 N N N ? ? ? -3.295 1.079 -1.132 C14 HLB 41 HLB N1 N2 N 0 1 N N N ? ? ? -2.161 1.620 -0.380 N1 HLB 42 HLB C15 C15 C 0 1 N N N ? ? ? -0.950 1.717 -0.964 C15 HLB 43 HLB C16 C16 C 0 1 N N N ? ? ? 0.217 2.275 -0.190 C16 HLB 44 HLB C17 C17 C 0 1 N N N ? ? ? 1.464 2.276 -1.078 C17 HLB 45 HLB C18 C18 C 0 1 N N N ? ? ? 2.648 2.841 -0.292 C18 HLB 46 HLB C19 C19 C 0 1 N N N ? ? ? 3.895 2.842 -1.180 C19 HLB 47 HLB O2 O5 O 0 1 N N N ? ? ? -0.800 1.357 -2.112 O2 HLB 48 HLB N2 N3 N 1 1 N N N ? ? ? 5.029 3.384 -0.428 N2 HLB 49 HLB C21 C21 C 0 1 N N N ? ? ? 6.090 2.679 -0.127 C21 HLB 50 HLB C22 C22 C 0 1 N N N ? ? ? 7.030 3.582 0.646 C22 HLB 51 HLB C23 C23 C 0 1 Y N N ? ? ? 6.281 4.894 0.703 C23 HLB 52 HLB C24 C24 C 0 1 Y N N ? ? ? 5.081 4.667 0.018 C24 HLB 53 HLB H11 H11 H 0 1 N N N ? ? ? -5.502 -0.508 -1.342 H11 HLB 54 HLB H20 H20 H 0 1 N N N ? ? ? -5.907 1.130 -1.909 H20 HLB 55 HLB H25 H25 H 0 1 N N N ? ? ? -4.766 2.097 0.068 H25 HLB 56 HLB H26 H26 H 0 1 N N N ? ? ? -4.361 0.460 0.635 H26 HLB 57 HLB H27 H27 H 0 1 N N N ? ? ? -3.071 0.059 -1.444 H27 HLB 58 HLB H28 H28 H 0 1 N N N ? ? ? -3.476 1.696 -2.011 H28 HLB 59 HLB H29 H29 H 0 1 N N N ? ? ? -2.281 1.909 0.539 H29 HLB 60 HLB H30 H30 H 0 1 N N N ? ? ? -0.007 3.295 0.122 H30 HLB 61 HLB H31 H31 H 0 1 N N N ? ? ? 0.398 1.657 0.689 H31 HLB 62 HLB H32 H32 H 0 1 N N N ? ? ? 1.688 1.256 -1.390 H32 HLB 63 HLB H33 H33 H 0 1 N N N ? ? ? 1.283 2.893 -1.957 H33 HLB 64 HLB H34 H34 H 0 1 N N N ? ? ? 2.424 3.861 0.020 H34 HLB 65 HLB H35 H35 H 0 1 N N N ? ? ? 2.829 2.224 0.587 H35 HLB 66 HLB H36 H36 H 0 1 N N N ? ? ? 4.119 1.822 -1.492 H36 HLB 67 HLB H37 H37 H 0 1 N N N ? ? ? 3.714 3.460 -2.059 H37 HLB 68 HLB C20 C20 C 0 1 Y N N ? ? ? 4.163 5.722 -0.096 C20 HLB 69 HLB C25 C25 C 0 1 Y N N ? ? ? 4.451 6.949 0.460 C25 HLB 70 HLB C26 C26 C 0 1 Y N N ? ? ? 5.643 7.154 1.134 C26 HLB 71 HLB C27 C27 C 0 1 Y N N ? ? ? 6.559 6.120 1.250 C27 HLB 72 HLB C28 C28 C 0 1 N N N ? ? ? 6.315 1.335 -0.459 C28 HLB 73 HLB C29 C29 C 0 1 N N N ? ? ? 7.490 0.733 -0.109 C29 HLB 74 HLB C30 C30 C 0 1 N N N ? ? ? 7.736 -0.595 -0.486 C30 HLB 75 HLB C31 C31 C 0 1 N N N ? ? ? 8.910 -1.196 -0.137 C31 HLB 76 HLB C32 C32 C 0 1 N N N ? ? ? 9.157 -2.529 -0.515 C32 HLB 77 HLB C33 C33 C 0 1 N N N ? ? ? 10.345 -3.106 -0.220 C33 HLB 78 HLB C34 C34 C 0 1 N N N ? ? ? 7.269 3.034 2.054 C34 HLB 79 HLB C35 C35 C 0 1 N N N ? ? ? 8.355 3.749 -0.102 C35 HLB 80 HLB C36 C36 C 0 1 N N N ? ? ? 10.776 -4.514 -0.571 C36 HLB 81 HLB C37 C37 C 0 1 Y N N ? ? ? 12.173 -4.626 -0.007 C37 HLB 82 HLB C38 C38 C 0 1 Y N N ? ? ? 12.464 -3.404 0.587 C38 HLB 83 HLB N3 N4 N 0 1 N N N ? ? ? 11.389 -2.528 0.449 N3 HLB 84 HLB C40 C40 C 0 1 N N N ? ? ? 11.375 -1.158 0.966 C40 HLB 85 HLB C41 C41 C 0 1 N N N ? ? ? 9.849 -5.538 0.087 C41 HLB 86 HLB C42 C42 C 0 1 N N N ? ? ? 10.794 -4.706 -2.089 C42 HLB 87 HLB C39 C39 C 0 1 Y N N ? ? ? 13.706 -3.227 1.195 C39 HLB 88 HLB C43 C43 C 0 1 Y N N ? ? ? 14.627 -4.255 1.202 C43 HLB 89 HLB C44 C44 C 0 1 Y N N ? ? ? 14.325 -5.466 0.608 C44 HLB 90 HLB C45 C45 C 0 1 Y N N ? ? ? 13.094 -5.650 0.002 C45 HLB 91 HLB H38 H38 H 0 1 N N N ? ? ? 3.231 5.572 -0.621 H38 HLB 92 HLB H39 H39 H 0 1 N N N ? ? ? 3.742 7.758 0.369 H39 HLB 93 HLB H40 H40 H 0 1 N N N ? ? ? 5.859 8.119 1.566 H40 HLB 94 HLB H41 H41 H 0 1 N N N ? ? ? 7.489 6.279 1.776 H41 HLB 95 HLB H42 H42 H 0 1 N N N ? ? ? 5.560 0.776 -0.992 H42 HLB 96 HLB H43 H43 H 0 1 N N N ? ? ? 8.229 1.280 0.458 H43 HLB 97 HLB H44 H44 H 0 1 N N N ? ? ? 6.997 -1.141 -1.053 H44 HLB 98 HLB H45 H45 H 0 1 N N N ? ? ? 9.649 -0.650 0.430 H45 HLB 99 HLB H46 H46 H 0 1 N N N ? ? ? 8.400 -3.090 -1.041 H46 HLB 100 HLB H47 H47 H 0 1 N N N ? ? ? 7.710 2.040 1.987 H47 HLB 101 HLB H48 H48 H 0 1 N N N ? ? ? 7.946 3.697 2.592 H48 HLB 102 HLB H49 H49 H 0 1 N N N ? ? ? 6.319 2.975 2.587 H49 HLB 103 HLB H50 H50 H 0 1 N N N ? ? ? 8.166 4.191 -1.080 H50 HLB 104 HLB H51 H51 H 0 1 N N N ? ? ? 9.015 4.401 0.470 H51 HLB 105 HLB H52 H52 H 0 1 N N N ? ? ? 8.826 2.775 -0.228 H52 HLB 106 HLB H53 H53 H 0 1 N N N ? ? ? 12.320 -0.949 1.468 H53 HLB 107 HLB H54 H54 H 0 1 N N N ? ? ? 11.242 -0.459 0.140 H54 HLB 108 HLB H55 H55 H 0 1 N N N ? ? ? 10.554 -1.044 1.674 H55 HLB 109 HLB H56 H56 H 0 1 N N N ? ? ? 8.828 -5.382 -0.263 H56 HLB 110 HLB H57 H57 H 0 1 N N N ? ? ? 10.173 -6.545 -0.176 H57 HLB 111 HLB H58 H58 H 0 1 N N N ? ? ? 9.884 -5.417 1.170 H58 HLB 112 HLB H59 H59 H 0 1 N N N ? ? ? 11.494 -3.999 -2.536 H59 HLB 113 HLB H60 H60 H 0 1 N N N ? ? ? 11.106 -5.723 -2.323 H60 HLB 114 HLB H61 H61 H 0 1 N N N ? ? ? 9.796 -4.530 -2.490 H61 HLB 115 HLB H62 H62 H 0 1 N N N ? ? ? 13.948 -2.284 1.661 H62 HLB 116 HLB H63 H63 H 0 1 N N N ? ? ? 15.587 -4.112 1.674 H63 HLB 117 HLB H64 H64 H 0 1 N N N ? ? ? 15.050 -6.268 0.615 H64 HLB 118 HLB H65 H65 H 0 1 N N N ? ? ? 12.856 -6.595 -0.462 H65 HLB 119 # # 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 HLB C6 C5 SING N N 1 HLB C6 C1 SING N N 2 HLB C6 N7 SING N N 3 HLB C5 C4 SING N N 4 HLB C8 N7 SING N N 5 HLB C8 C9 SING N N 6 HLB C1 C2 SING N N 7 HLB C10 C11 SING N N 8 HLB C10 C9 SING N N 9 HLB C11 C12 SING N N 10 HLB O14 C4 SING N N 11 HLB C4 C3 SING N N 12 HLB C2 C3 SING N N 13 HLB C2 O15 SING N N 14 HLB C3 O13 SING N N 15 HLB C1 O1 SING N N 16 HLB C1 H1 SING N N 17 HLB C2 H2 SING N N 18 HLB C3 H3 SING N N 19 HLB C4 H4 SING N N 20 HLB C5 H5 SING N N 21 HLB C5 H6 SING N N 22 HLB C6 H7 SING N N 23 HLB C8 H8 SING N N 24 HLB C8 H9 SING N N 25 HLB N7 H10 SING N N 26 HLB C9 H12 SING N N 27 HLB C9 H13 SING N N 28 HLB C10 H14 SING N N 29 HLB C10 H15 SING N N 30 HLB C11 H16 SING N N 31 HLB C11 H17 SING N N 32 HLB C12 H18 SING N N 33 HLB C12 H19 SING N N 34 HLB O13 H21 SING N N 35 HLB O14 H22 SING N N 36 HLB O15 H23 SING N N 37 HLB O1 H24 SING N N 38 HLB C12 C7 SING N N 39 HLB C7 C13 SING N N 40 HLB C13 C14 SING N N 41 HLB C14 N1 SING N N 42 HLB N1 C15 SING N N 43 HLB C15 C16 SING N N 44 HLB C16 C17 SING N N 45 HLB C17 C18 SING N N 46 HLB C18 C19 SING N N 47 HLB C15 O2 DOUB N N 48 HLB C19 N2 SING N N 49 HLB N2 C21 DOUB N N 50 HLB C21 C22 SING N N 51 HLB C22 C23 SING N N 52 HLB C23 C24 SING Y N 53 HLB C24 N2 SING N N 54 HLB C7 H11 SING N N 55 HLB C7 H20 SING N N 56 HLB C13 H25 SING N N 57 HLB C13 H26 SING N N 58 HLB C14 H27 SING N N 59 HLB C14 H28 SING N N 60 HLB N1 H29 SING N N 61 HLB C16 H30 SING N N 62 HLB C16 H31 SING N N 63 HLB C17 H32 SING N N 64 HLB C17 H33 SING N N 65 HLB C18 H34 SING N N 66 HLB C18 H35 SING N N 67 HLB C19 H36 SING N N 68 HLB C19 H37 SING N N 69 HLB C24 C20 DOUB Y N 70 HLB C20 C25 SING Y N 71 HLB C25 C26 DOUB Y N 72 HLB C26 C27 SING Y N 73 HLB C27 C23 DOUB Y N 74 HLB C21 C28 SING N N 75 HLB C28 C29 DOUB N N 76 HLB C29 C30 SING N N 77 HLB C30 C31 DOUB N N 78 HLB C31 C32 SING N N 79 HLB C32 C33 DOUB N N 80 HLB C22 C34 SING N N 81 HLB C22 C35 SING N N 82 HLB C33 C36 SING N N 83 HLB C36 C37 SING N N 84 HLB C37 C38 SING Y N 85 HLB C38 N3 SING N N 86 HLB N3 C33 SING N N 87 HLB N3 C40 SING N N 88 HLB C36 C41 SING N N 89 HLB C36 C42 SING N N 90 HLB C38 C39 DOUB Y N 91 HLB C39 C43 SING Y N 92 HLB C43 C44 DOUB Y N 93 HLB C44 C45 SING Y N 94 HLB C45 C37 DOUB Y N 95 HLB C20 H38 SING N N 96 HLB C25 H39 SING N N 97 HLB C26 H40 SING N N 98 HLB C27 H41 SING N N 99 HLB C28 H42 SING N N 100 HLB C29 H43 SING N N 101 HLB C30 H44 SING N N 102 HLB C31 H45 SING N N 103 HLB C32 H46 SING N N 104 HLB C34 H47 SING N N 105 HLB C34 H48 SING N N 106 HLB C34 H49 SING N N 107 HLB C35 H50 SING N N 108 HLB C35 H51 SING N N 109 HLB C35 H52 SING N N 110 HLB C40 H53 SING N N 111 HLB C40 H54 SING N N 112 HLB C40 H55 SING N N 113 HLB C41 H56 SING N N 114 HLB C41 H57 SING N N 115 HLB C41 H58 SING N N 116 HLB C42 H59 SING N N 117 HLB C42 H60 SING N N 118 HLB C42 H61 SING N N 119 HLB C39 H62 SING N N 120 HLB C43 H63 SING N N 121 HLB C44 H64 SING N N 122 HLB C45 H65 SING N N 123 # # 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 HLB InChI InChI 1.03 "InChI=1S/C45H64N4O5/c1-44(2)32-21-13-15-23-35(32)48(5)38(44)25-11-10-12-26-39-45(3,4)33-22-14-16-24-36(33)49(39)30-20-17-27-40(51)47-29-19-9-7-6-8-18-28-46-34-31-37(50)42(53)43(54)41(34)52/h10-16,21-26,34,37,41-43,46,50,52-54H,6-9,17-20,27-31H2,1-5H3/p+1/t34-,37-,41+,42+,43+/m1/s1" HLB InChIKey InChI 1.03 QVZIJCUKVKFUJR-XDYJFVOXSA-O HLB SMILES_CANONICAL CACTVS 3.385 "CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCCC(=O)NCCCCCCCCN[C@@H]4C[C@@H](O)[C@H](O)[C@@H](O)[C@H]4O)c5ccccc5C3(C)C" HLB SMILES CACTVS 3.385 "CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCCC(=O)NCCCCCCCCN[CH]4C[CH](O)[CH](O)[CH](O)[CH]4O)c5ccccc5C3(C)C" HLB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(c2ccccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C)C)CCCCC(=O)NCCCCCCCCN[C@@H]5C[C@H]([C@@H]([C@H]([C@H]5O)O)O)O)C" HLB SMILES "OpenEye OEToolkits" 2.0.6 "CC1(c2ccccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3C)(C)C)CCCCC(=O)NCCCCCCCCNC5CC(C(C(C5O)O)O)O)C" # _pdbx_chem_comp_identifier.comp_id HLB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "5-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[8-[[(1~{R},2~{S},3~{S},4~{S},5~{R})-2,3,4,5-tetrakis(oxidanyl)cyclohexyl]amino]octyl]pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HLB "Create component" 2018-12-13 EBI HLB "Initial release" 2019-06-05 RCSB ##