data_KJT # _chem_comp.id KJT _chem_comp.name "diethyl-[6-[[2-[2-[2-[naphthalen-2-ylsulfonyl-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]amino]ethoxy]ethoxy]ethylamino]-oxidanyl-methyl]-7-oxidanylidene-1,3,4,4~{a},5,6,8,8~{a}-octahydronaphthalen-2-ylidene]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H63 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2019-05-28 _chem_comp.pdbx_modified_date 2020-01-17 _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 776.059 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJT _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 6RUA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KJT C6 C6 C 0 1 Y N N -20.641 25.013 -48.149 -10.260 -2.345 -0.338 C6 KJT 1 KJT C7 C7 C 0 1 Y N N -20.616 26.012 -47.180 -9.785 -2.405 0.971 C7 KJT 2 KJT C22 C22 C 0 1 Y N N -13.448 29.556 -40.980 0.369 -5.575 -0.227 C22 KJT 3 KJT C20 C20 C 0 1 Y N N -15.414 30.626 -41.901 -1.780 -5.941 -1.217 C20 KJT 4 KJT C5 C5 C 0 1 Y N N -20.299 23.701 -47.829 -9.821 -1.388 -1.200 C5 KJT 5 KJT C8 C8 C 0 1 Y N N -20.237 25.712 -45.884 -8.869 -1.508 1.425 C8 KJT 6 KJT C23 C23 C 0 1 Y N N -14.130 28.345 -40.885 0.018 -4.267 0.052 C23 KJT 7 KJT C19 C19 C 0 1 Y N N -16.102 29.417 -41.811 -2.135 -4.637 -0.928 C19 KJT 8 KJT C10 C10 C 0 1 Y N N -19.525 24.107 -44.233 -7.445 0.439 0.997 C10 KJT 9 KJT C4 C4 C 0 1 Y N N -19.928 23.390 -46.526 -8.874 -0.444 -0.767 C4 KJT 10 KJT C18 C18 C 0 1 Y N N -15.463 28.275 -41.303 -1.234 -3.798 -0.299 C18 KJT 11 KJT C21 C21 C 0 1 Y N N -14.084 30.692 -41.483 -0.530 -6.412 -0.861 C21 KJT 12 KJT C2 C2 C 0 1 Y N N -19.219 21.781 -44.884 -7.479 1.455 -1.174 C2 KJT 13 KJT C9 C9 C 0 1 Y N N -19.896 24.403 -45.552 -8.391 -0.505 0.564 C9 KJT 14 KJT C1 C1 C 0 1 Y N N -19.188 22.790 -43.921 -7.005 1.396 0.135 C1 KJT 15 KJT C14 C14 C 0 1 N N N -14.590 24.903 -43.917 -4.492 -2.360 0.387 C14 KJT 16 KJT C13 C13 C 0 1 N N N -14.629 23.598 -43.091 -4.698 -0.899 0.794 C13 KJT 17 KJT C15 C15 C 0 1 N N N -15.475 26.008 -43.295 -3.515 -3.024 1.360 C15 KJT 18 KJT C16 C16 C 0 1 N N N -15.852 24.692 -41.259 -2.399 -0.912 1.770 C16 KJT 19 KJT C12 C12 C 0 1 N N R -15.916 23.598 -42.304 -3.343 -0.185 0.809 C12 KJT 20 KJT C17 C17 C 0 1 N N N -16.154 27.063 -41.212 -1.617 -2.373 0.005 C17 KJT 21 KJT C11 C11 C 0 1 N N N -16.186 22.251 -41.625 -3.532 1.260 1.273 C11 KJT 22 KJT C3 C3 C 0 1 Y N N -19.584 22.073 -46.195 -8.397 0.558 -1.628 C3 KJT 23 KJT N2 N2 N 0 1 N N N -15.371 25.973 -41.826 -2.235 -2.305 1.337 N2 KJT 24 KJT N1 N1 N 0 1 N N N -17.215 21.511 -42.392 -4.322 1.993 0.281 N1 KJT 25 KJT O2 O2 O 0 1 N N N -18.804 23.538 -41.363 -6.018 3.743 -0.107 O2 KJT 26 KJT O1 O1 O 0 1 N N N -19.789 21.247 -41.928 -5.880 2.581 2.102 O1 KJT 27 KJT S1 S1 S 0 1 N N N -18.740 22.325 -42.317 -5.818 2.578 0.682 S1 KJT 28 KJT H1 H1 H 0 1 N N N -20.929 25.258 -49.161 -10.985 -3.072 -0.675 H1 KJT 29 KJT H2 H2 H 0 1 N N N -20.893 27.023 -47.440 -10.150 -3.175 1.635 H2 KJT 30 KJT H3 H3 H 0 1 N N N -12.418 29.616 -40.662 1.347 -5.942 0.048 H3 KJT 31 KJT H4 H4 H 0 1 N N N -15.906 31.505 -42.291 -2.484 -6.596 -1.709 H4 KJT 32 KJT H5 H5 H 0 1 N N N -20.322 22.932 -48.587 -10.198 -1.354 -2.212 H5 KJT 33 KJT H6 H6 H 0 1 N N N -20.206 26.488 -45.134 -8.510 -1.566 2.442 H6 KJT 34 KJT H7 H7 H 0 1 N N N -13.635 27.469 -40.493 0.722 -3.612 0.543 H7 KJT 35 KJT H8 H8 H 0 1 N N N -17.131 29.359 -42.133 -3.112 -4.269 -1.206 H8 KJT 36 KJT H9 H9 H 0 1 N N N -19.501 24.879 -43.478 -7.068 0.405 2.009 H9 KJT 37 KJT H10 H10 H 0 1 N N N -13.545 31.626 -41.549 -0.252 -7.431 -1.087 H10 KJT 38 KJT H11 H11 H 0 1 N N N -18.959 20.769 -44.611 -7.114 2.225 -1.838 H11 KJT 39 KJT H12 H12 H 0 1 N N N -14.950 24.690 -44.934 -5.447 -2.884 0.416 H12 KJT 40 KJT H13 H13 H 0 1 N N N -13.552 25.263 -43.963 -4.084 -2.402 -0.623 H13 KJT 41 KJT H14 H14 H 0 1 N N N -14.599 22.727 -43.763 -5.359 -0.410 0.079 H14 KJT 42 KJT H15 H15 H 0 1 N N N -13.770 23.562 -42.405 -5.142 -0.857 1.789 H15 KJT 43 KJT H16 H16 H 0 1 N N N -15.141 26.990 -43.660 -3.930 -2.993 2.368 H16 KJT 44 KJT H17 H17 H 0 1 N N N -16.522 25.844 -43.590 -3.355 -4.060 1.064 H17 KJT 45 KJT H18 H18 H 0 1 N N N -16.858 24.844 -40.842 -1.429 -0.415 1.772 H18 KJT 46 KJT H19 H19 H 0 1 N N N -15.166 24.378 -40.458 -2.820 -0.892 2.776 H19 KJT 47 KJT H20 H20 H 0 1 N N N -16.749 23.815 -42.989 -2.917 -0.193 -0.194 H20 KJT 48 KJT H21 H21 H 0 1 N N N -17.117 27.156 -41.735 -0.727 -1.745 -0.014 H21 KJT 49 KJT H22 H22 H 0 1 N N N -16.333 26.827 -40.153 -2.328 -2.020 -0.743 H22 KJT 50 KJT H23 H23 H 0 1 N N N -16.545 22.422 -40.600 -4.052 1.269 2.231 H23 KJT 51 KJT H24 H24 H 0 1 N N N -15.257 21.663 -41.595 -2.557 1.736 1.385 H24 KJT 52 KJT H25 H25 H 0 1 N N N -18.166 19.652 -42.558 -3.201 1.340 -1.367 H25 KJT 53 KJT H26 H26 H 0 1 N N N -17.689 20.081 -40.924 -4.613 2.347 -1.766 H26 KJT 54 KJT H28 H28 H 0 1 N N N -19.602 21.296 -46.945 -8.756 0.617 -2.645 H28 KJT 55 KJT C24 C24 C 0 1 N N N ? ? ? -3.789 2.207 -1.067 C24 KJT 56 KJT C25 C25 C 0 1 N N N ? ? ? -2.900 3.453 -1.071 C25 KJT 57 KJT O3 O3 O 0 1 N N N ? ? ? -1.757 3.225 -0.244 O3 KJT 58 KJT C27 C27 C 0 1 N N N ? ? ? 0.323 3.979 0.729 C27 KJT 59 KJT C26 C26 C 0 1 N N N ? ? ? -0.857 4.333 -0.179 C26 KJT 60 KJT O4 O4 O 0 1 N N N ? ? ? 1.074 2.915 0.141 O4 KJT 61 KJT C29 C29 C 0 1 N N N ? ? ? 2.931 1.369 0.191 C29 KJT 62 KJT C28 C28 C 0 1 N N N ? ? ? 2.205 2.506 0.913 C28 KJT 63 KJT N3 N3 N 0 1 N N N ? ? ? 3.485 1.867 -1.074 N3 KJT 64 KJT O5 O5 O 0 1 N N N ? ? ? 3.344 0.279 -2.823 O5 KJT 65 KJT C32 C32 C 0 1 N N N ? ? ? 6.279 0.243 -3.031 C32 KJT 66 KJT C30 C30 C 0 1 N N N ? ? ? 4.190 0.800 -1.796 C30 KJT 67 KJT C31 C31 C 0 1 N N N ? ? ? 5.465 1.366 -2.425 C31 KJT 68 KJT O6 O6 O 0 1 N N N ? ? ? 6.433 0.161 -4.226 O6 KJT 69 KJT C33 C33 C 0 1 N N N ? ? ? 6.896 -0.768 -2.095 C33 KJT 70 KJT C39 C39 C 0 1 N N N ? ? ? 6.793 1.007 -0.328 C39 KJT 71 KJT C38 C38 C 0 1 N N N ? ? ? 7.573 1.746 0.766 C38 KJT 72 KJT C37 C37 C 0 1 N N N ? ? ? 8.005 0.760 1.853 C37 KJT 73 KJT C36 C36 C 0 1 N N N ? ? ? 8.792 -0.352 1.193 C36 KJT 74 KJT C35 C35 C 0 1 N N N ? ? ? 8.155 -1.067 0.022 C35 KJT 75 KJT C34 C34 C 0 1 N N N ? ? ? 7.688 -0.029 -1.007 C34 KJT 76 KJT C40 C40 C 0 1 N N N ? ? ? 6.317 2.041 -1.347 C40 KJT 77 KJT N4 N4 N 1 1 N N N ? ? ? 9.955 -0.678 1.615 N4 KJT 78 KJT C43 C43 C 0 1 N N N ? ? ? 10.440 -0.163 2.898 C43 KJT 79 KJT C41 C41 C 0 1 N N N ? ? ? 10.802 -1.567 0.815 C41 KJT 80 KJT C42 C42 C 0 1 N N N ? ? ? 11.026 -2.877 1.573 C42 KJT 81 KJT C44 C44 C 0 1 N N N ? ? ? 11.669 0.717 2.663 C44 KJT 82 KJT H30 H30 H 0 1 N N N ? ? ? -0.490 4.562 -1.179 H30 KJT 83 KJT H31 H31 H 0 1 N N N ? ? ? -1.378 5.201 0.225 H31 KJT 84 KJT H34 H34 H 0 1 N N N ? ? ? 2.884 3.349 1.038 H34 KJT 85 KJT H35 H35 H 0 1 N N N ? ? ? 1.870 2.161 1.891 H35 KJT 86 KJT H36 H36 H 0 1 N N N ? ? ? 2.763 2.276 -1.649 H36 KJT 87 KJT H38 H38 H 0 1 N N N ? ? ? 3.132 0.917 -3.519 H38 KJT 88 KJT H40 H40 H 0 1 N N N ? ? ? 5.205 2.091 -3.196 H40 KJT 89 KJT H42 H42 H 0 1 N N N ? ? ? 8.455 2.213 0.329 H42 KJT 90 KJT H43 H43 H 0 1 N N N ? ? ? 8.632 1.270 2.584 H43 KJT 91 KJT H44 H44 H 0 1 N N N ? ? ? 7.126 0.346 2.346 H44 KJT 92 KJT H49 H49 H 0 1 N N N ? ? ? 7.185 2.509 -1.812 H49 KJT 93 KJT H52 H52 H 0 1 N N N ? ? ? 10.312 -1.776 -0.136 H52 KJT 94 KJT H53 H53 H 0 1 N N N ? ? ? 11.762 -1.085 0.631 H53 KJT 95 KJT H54 H54 H 0 1 N N N ? ? ? 11.515 -2.667 2.524 H54 KJT 96 KJT H55 H55 H 0 1 N N N ? ? ? 10.066 -3.359 1.757 H55 KJT 97 KJT H56 H56 H 0 1 N N N ? ? ? 12.453 0.127 2.188 H56 KJT 98 KJT H57 H57 H 0 1 N N N ? ? ? 11.399 1.551 2.015 H57 KJT 99 KJT H58 H58 H 0 1 N N N ? ? ? 12.029 1.100 3.617 H58 KJT 100 KJT H46 H46 H 0 1 N N N ? ? ? -2.575 3.664 -2.090 H46 KJT 101 KJT H47 H47 H 0 1 N N N ? ? ? -3.464 4.303 -0.686 H47 KJT 102 KJT H27 H27 H 0 1 N N N ? ? ? 0.963 4.853 0.850 H27 KJT 103 KJT H29 H29 H 0 1 N N N ? ? ? -0.051 3.664 1.704 H29 KJT 104 KJT H32 H32 H 0 1 N N N ? ? ? 3.739 0.997 0.821 H32 KJT 105 KJT H33 H33 H 0 1 N N N ? ? ? 2.228 0.561 -0.013 H33 KJT 106 KJT H37 H37 H 0 1 N N N ? ? ? 4.451 0.002 -1.101 H37 KJT 107 KJT H39 H39 H 0 1 N N N ? ? ? 6.110 -1.363 -1.631 H39 KJT 108 KJT H41 H41 H 0 1 N N N ? ? ? 7.566 -1.421 -2.654 H41 KJT 109 KJT H48 H48 H 0 1 N N N ? ? ? 5.931 0.507 0.113 H48 KJT 110 KJT H59 H59 H 0 1 N N N ? ? ? 6.938 2.515 1.206 H59 KJT 111 KJT H45 H45 H 0 1 N N N ? ? ? 8.886 -1.731 -0.440 H45 KJT 112 KJT H60 H60 H 0 1 N N N ? ? ? 7.302 -1.650 0.371 H60 KJT 113 KJT H61 H61 H 0 1 N N N ? ? ? 8.554 0.466 -1.447 H61 KJT 114 KJT H62 H62 H 0 1 N N N ? ? ? 5.724 2.803 -0.841 H62 KJT 115 KJT H50 H50 H 0 1 N N N ? ? ? 9.655 0.427 3.372 H50 KJT 116 KJT H51 H51 H 0 1 N N N ? ? ? 10.709 -0.998 3.546 H51 KJT 117 KJT H63 H63 H 0 1 N N N ? ? ? 11.656 -3.538 0.978 H63 KJT 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 KJT C6 C5 DOUB Y N 1 KJT C6 C7 SING Y N 2 KJT C5 C4 SING Y N 3 KJT C7 C8 DOUB Y N 4 KJT C4 C3 DOUB Y N 5 KJT C4 C9 SING Y N 6 KJT C3 C2 SING Y N 7 KJT C8 C9 SING Y N 8 KJT C9 C10 DOUB Y N 9 KJT C2 C1 DOUB Y N 10 KJT C10 C1 SING Y N 11 KJT C1 S1 SING N N 12 KJT C14 C15 SING N N 13 KJT C14 C13 SING N N 14 KJT C15 N2 SING N N 15 KJT C13 C12 SING N N 16 KJT N1 S1 SING N N 17 KJT N1 C24 SING N N 18 KJT N1 C11 SING N N 19 KJT S1 O1 DOUB N N 20 KJT S1 O2 DOUB N N 21 KJT C12 C11 SING N N 22 KJT C12 C16 SING N N 23 KJT C20 C19 DOUB Y N 24 KJT C20 C21 SING Y N 25 KJT N2 C16 SING N N 26 KJT N2 C17 SING N N 27 KJT C19 C18 SING Y N 28 KJT C21 C22 DOUB Y N 29 KJT C18 C17 SING N N 30 KJT C18 C23 DOUB Y N 31 KJT C22 C23 SING Y N 32 KJT C6 H1 SING N N 33 KJT C7 H2 SING N N 34 KJT C22 H3 SING N N 35 KJT C20 H4 SING N N 36 KJT C5 H5 SING N N 37 KJT C8 H6 SING N N 38 KJT C23 H7 SING N N 39 KJT C19 H8 SING N N 40 KJT C10 H9 SING N N 41 KJT C21 H10 SING N N 42 KJT C2 H11 SING N N 43 KJT C14 H12 SING N N 44 KJT C14 H13 SING N N 45 KJT C13 H14 SING N N 46 KJT C13 H15 SING N N 47 KJT C15 H16 SING N N 48 KJT C15 H17 SING N N 49 KJT C16 H18 SING N N 50 KJT C16 H19 SING N N 51 KJT C12 H20 SING N N 52 KJT C17 H21 SING N N 53 KJT C17 H22 SING N N 54 KJT C11 H23 SING N N 55 KJT C11 H24 SING N N 56 KJT C24 H25 SING N N 57 KJT C24 H26 SING N N 58 KJT C3 H28 SING N N 59 KJT C24 C25 SING N N 60 KJT O3 C25 SING N N 61 KJT C27 C26 SING N N 62 KJT C26 O3 SING N N 63 KJT O4 C27 SING N N 64 KJT C28 C29 SING N N 65 KJT O4 C28 SING N N 66 KJT C29 N3 SING N N 67 KJT N3 C30 SING N N 68 KJT C30 O5 SING N N 69 KJT C33 C32 SING N N 70 KJT C32 C31 SING N N 71 KJT C31 C40 SING N N 72 KJT C30 C31 SING N N 73 KJT C32 O6 DOUB N N 74 KJT C39 C38 SING N N 75 KJT C38 C37 SING N N 76 KJT C37 C36 SING N N 77 KJT C39 C40 SING N N 78 KJT C36 N4 DOUB N N 79 KJT N4 C43 SING N N 80 KJT N4 C41 SING N N 81 KJT C41 C42 SING N N 82 KJT C43 C44 SING N N 83 KJT C26 H30 SING N N 84 KJT C26 H31 SING N N 85 KJT C28 H34 SING N N 86 KJT C28 H35 SING N N 87 KJT N3 H36 SING N N 88 KJT O5 H38 SING N N 89 KJT C31 H40 SING N N 90 KJT C38 H42 SING N N 91 KJT C37 H43 SING N N 92 KJT C37 H44 SING N N 93 KJT C36 C35 SING N N 94 KJT C40 H49 SING N N 95 KJT C41 H52 SING N N 96 KJT C41 H53 SING N N 97 KJT C42 H54 SING N N 98 KJT C42 H55 SING N N 99 KJT C44 H56 SING N N 100 KJT C44 H57 SING N N 101 KJT C44 H58 SING N N 102 KJT C35 C34 SING N N 103 KJT C34 C33 SING N N 104 KJT C39 C34 SING N N 105 KJT C25 H46 SING N N 106 KJT C25 H47 SING N N 107 KJT C27 H27 SING N N 108 KJT C27 H29 SING N N 109 KJT C29 H32 SING N N 110 KJT C29 H33 SING N N 111 KJT C30 H37 SING N N 112 KJT C33 H39 SING N N 113 KJT C33 H41 SING N N 114 KJT C39 H48 SING N N 115 KJT C38 H59 SING N N 116 KJT C35 H45 SING N N 117 KJT C35 H60 SING N N 118 KJT C34 H61 SING N N 119 KJT C40 H62 SING N N 120 KJT C43 H50 SING N N 121 KJT C43 H51 SING N N 122 KJT C42 H63 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 KJT InChI InChI 1.03 "InChI=1S/C44H63N4O6S/c1-3-47(4-2)40-18-16-38-29-42(43(49)30-39(38)27-40)44(50)45-20-23-53-25-26-54-24-22-48(55(51,52)41-19-17-36-14-8-9-15-37(36)28-41)33-35-13-10-21-46(32-35)31-34-11-6-5-7-12-34/h5-9,11-12,14-15,17,19,28,35,38-39,42,44-45,50H,3-4,10,13,16,18,20-27,29-33H2,1-2H3/q+1/t35-,38?,39?,42?,44?/m1/s1" KJT InChIKey InChI 1.03 NSZMSICZTXQEMY-KGDAMGMLSA-N KJT SMILES_CANONICAL CACTVS 3.385 "CC[N+](CC)=C1CCC2CC(C(O)NCCOCCOCCN(C[C@@H]3CCCN(C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)C(=O)CC2C1" KJT SMILES CACTVS 3.385 "CC[N+](CC)=C1CCC2CC(C(O)NCCOCCOCCN(C[CH]3CCCN(C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)C(=O)CC2C1" KJT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[N+](=C1CCC2CC(C(=O)CC2C1)C(NCCOCCOCCN(C[C@@H]3CCCN(C3)Cc4ccccc4)S(=O)(=O)c5ccc6ccccc6c5)O)CC" KJT SMILES "OpenEye OEToolkits" 2.0.7 "CC[N+](=C1CCC2CC(C(=O)CC2C1)C(NCCOCCOCCN(CC3CCCN(C3)Cc4ccccc4)S(=O)(=O)c5ccc6ccccc6c5)O)CC" # _pdbx_chem_comp_identifier.comp_id KJT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "diethyl-[6-[[2-[2-[2-[naphthalen-2-ylsulfonyl-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]amino]ethoxy]ethoxy]ethylamino]-oxidanyl-methyl]-7-oxidanylidene-1,3,4,4~{a},5,6,8,8~{a}-octahydronaphthalen-2-ylidene]azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KJT "Create component" 2019-05-28 PDBE KJT "Initial release" 2020-01-22 RCSB ##