data_A1J6R # _chem_comp.id A1J6R _chem_comp.name "~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-8-[[4-[[(2~{S})-1,4,7,10-tetrakis(2-azanyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]octanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H56 N14 O7 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2026-05-07 _chem_comp.pdbx_modified_date 2026-10-09 _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 869.093 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1J6R _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 30GR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE _chem_comp.pdbx_pcm ? _chem_comp.pdbx_comp_type ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1J6R C4 C1 C 0 1 N N N N N N -8.856 -23.679 -16.371 8.971 -0.595 0.081 C4 A1J6R 1 A1J6R C5 C2 C 0 1 N N N N N N -8.007 -24.021 -15.155 7.696 -1.268 0.594 C5 A1J6R 2 A1J6R C6 C3 C 0 1 N N N N N N -7.058 -22.915 -14.719 6.488 -0.719 -0.168 C6 A1J6R 3 A1J6R C7 C4 C 0 1 N N N N N N -6.319 -23.226 -13.427 5.213 -1.391 0.345 C7 A1J6R 4 A1J6R C8 C5 C 0 1 N N N N N N -5.437 -24.461 -13.509 4.005 -0.843 -0.417 C8 A1J6R 5 A1J6R N12 N1 N 0 1 N N N N N N -3.963 -23.155 -9.304 -0.728 -0.957 -1.020 N12 A1J6R 6 A1J6R C13 C6 C 0 1 Y N N N N N -2.941 -22.319 -9.807 -2.022 -1.343 -0.653 C13 A1J6R 7 A1J6R C15 C7 C 0 1 Y N N N N N -0.626 -21.697 -10.008 -3.723 -1.573 1.021 C15 A1J6R 8 A1J6R C17 C8 C 0 1 N N N N N N 0.108 -19.707 -11.376 -5.972 -2.526 0.472 C17 A1J6R 9 A1J6R C21 C9 C 0 1 N N N N N N -1.950 -16.366 -9.400 -9.477 -2.955 -1.228 C21 A1J6R 10 A1J6R C22 C10 C 0 1 N N N N N N -2.457 -14.938 -9.512 -10.094 -2.752 -2.588 C22 A1J6R 11 A1J6R C26 C11 C 0 1 N N N N N N 1.545 -15.348 -8.532 -10.542 0.253 -1.340 C26 A1J6R 12 A1J6R C28 C12 C 0 1 N N N N N N 1.114 -13.018 -9.077 -10.492 1.309 0.838 C28 A1J6R 13 A1J6R C11 C13 C 0 1 N N N N N N -4.716 -24.054 -9.962 0.336 -1.440 -0.349 C11 A1J6R 14 A1J6R C14 C14 C 0 1 Y N N N N N -1.602 -22.539 -9.503 -2.446 -1.192 0.661 C14 A1J6R 15 A1J6R C16 C15 C 0 1 Y N N N N N -0.957 -20.623 -10.823 -4.580 -2.105 0.075 C16 A1J6R 16 A1J6R C18 C16 C 0 1 N N S N N N -0.255 -18.224 -11.233 -6.929 -1.344 0.302 C18 A1J6R 17 A1J6R C19 C17 C 0 1 N N N N N N -0.021 -17.792 -9.782 -8.361 -1.803 0.586 C19 A1J6R 18 A1J6R C2 C18 C 0 1 N N N N N N -7.927 -22.111 -18.122 11.435 -0.482 0.338 C2 A1J6R 19 A1J6R C25 C19 C 0 1 N N N N N N 0.134 -15.872 -8.310 -10.406 -0.901 -0.345 C25 A1J6R 20 A1J6R C29 C20 C 0 1 N N N N N N 0.774 -12.065 -10.213 -11.708 0.593 1.367 C29 A1J6R 21 A1J6R C3 C21 C 0 1 N N N N N N -8.047 -23.541 -17.654 10.179 -1.144 0.843 C3 A1J6R 22 A1J6R C32 C22 C 0 1 N N N N N N 3.011 -14.157 -10.016 -9.653 2.493 -1.101 C32 A1J6R 23 A1J6R C33 C23 C 0 1 N N N N N N 3.418 -15.262 -10.977 -8.854 3.051 0.078 C33 A1J6R 24 A1J6R C35 C24 C 0 1 N N N N N N 2.901 -14.140 -13.058 -6.727 4.077 -0.456 C35 A1J6R 25 A1J6R C36 C25 C 0 1 N N N N N N 1.815 -13.894 -14.092 -7.217 4.611 -1.777 C36 A1J6R 26 A1J6R C39 C26 C 0 1 N N N N N N 2.690 -16.542 -12.917 -6.807 2.148 1.005 C39 A1J6R 27 A1J6R C40 C27 C 0 1 N N N N N N 1.870 -17.662 -12.308 -6.056 0.903 0.529 C40 A1J6R 28 A1J6R C42 C28 C 0 1 N N N N N N -0.192 -17.380 -13.529 -7.696 0.076 2.107 C42 A1J6R 29 A1J6R C43 C29 C 0 1 N N N N N N -1.555 -16.706 -13.550 -7.206 0.906 3.265 C43 A1J6R 30 A1J6R C46 C30 C 0 1 Y N N N N N -2.295 -20.411 -11.122 -4.162 -2.253 -1.235 C46 A1J6R 31 A1J6R C47 C31 C 0 1 Y N N N N N -3.281 -21.244 -10.620 -2.886 -1.873 -1.602 C47 A1J6R 32 A1J6R C50 C32 C 0 1 Y N N N N N -8.790 -20.537 -19.769 13.789 -0.200 0.400 C50 A1J6R 33 A1J6R C53 C33 C 0 1 Y N N N N N -9.137 -18.562 -21.000 15.994 0.685 -0.179 C53 A1J6R 34 A1J6R C9 C34 C 0 1 N N N N N N -5.133 -25.087 -12.161 2.730 -1.515 0.096 C9 A1J6R 35 A1J6R N10 N2 N 0 1 N N N N N N -4.448 -24.172 -11.260 1.574 -0.990 -0.634 N10 A1J6R 36 A1J6R N20 N3 N 0 1 N N N N N N -0.495 -16.430 -9.516 -9.174 -1.649 -0.628 N20 A1J6R 37 A1J6R N23 N4 N 0 1 N N N N N N -3.555 -14.647 -8.829 -10.457 -3.817 -3.329 N23 A1J6R 38 A1J6R N27 N5 N 0 1 N N N N N N 1.622 -14.300 -9.555 -10.640 1.523 -0.608 N27 A1J6R 39 A1J6R N30 N6 N 0 1 N N N N N N 0.881 -10.773 -9.945 -11.793 0.289 2.677 N30 A1J6R 40 A1J6R N34 N7 N 0 1 N N N N N N 2.595 -15.271 -12.193 -7.421 2.819 -0.149 N34 A1J6R 41 A1J6R N37 N8 N 0 1 N N N N N N 2.202 -13.321 -15.218 -6.717 5.764 -2.265 N37 A1J6R 42 A1J6R N41 N9 N 0 1 N N N N N N 0.437 -17.364 -12.208 -6.562 -0.277 1.243 N41 A1J6R 43 A1J6R N44 N10 N 0 1 N N N N N N -2.444 -17.198 -14.404 -8.077 1.348 4.194 N44 A1J6R 44 A1J6R N49 N11 N 0 1 N N N N N N -8.733 -21.784 -19.181 12.630 -0.811 0.867 N49 A1J6R 45 A1J6R N51 N12 N 0 1 Y N N N N N -8.046 -19.553 -19.341 13.847 0.699 -0.536 N51 A1J6R 46 A1J6R N52 N13 N 0 1 Y N N N N N -8.254 -18.388 -20.070 14.984 1.158 -0.838 N52 A1J6R 47 A1J6R N55 N14 N 0 1 N N N N N N -9.510 -15.890 -21.295 17.730 2.288 -1.590 N55 A1J6R 48 A1J6R O1 O1 O 0 1 N N N N N N -7.160 -21.315 -17.588 11.370 0.347 -0.545 O1 A1J6R 49 A1J6R O24 O2 O 0 1 N N N N N N -1.845 -14.116 -10.201 -10.264 -1.630 -3.015 O24 A1J6R 50 A1J6R O31 O3 O 0 1 N N N N N N 0.439 -12.501 -11.318 -12.608 0.289 0.614 O31 A1J6R 51 A1J6R O38 O4 O 0 1 N N N N N N 0.645 -14.228 -13.865 -8.061 4.004 -2.401 O38 A1J6R 52 A1J6R O45 O5 O 0 1 N N N N N N -1.796 -15.757 -12.802 -6.027 1.176 3.362 O45 A1J6R 53 A1J6R O56 O6 O 0 1 N N N N N N -8.631 -17.238 -23.136 18.073 1.800 0.805 O56 A1J6R 54 A1J6R O57 O7 O 0 1 N N N N N N -10.989 -17.488 -22.409 18.347 -0.001 -0.906 O57 A1J6R 55 A1J6R S48 S1 S 0 1 N N N N N N -5.902 -24.956 -9.195 0.115 -2.626 0.866 S48 A1J6R 56 A1J6R S54 S2 S 0 1 N N N N N N -9.615 -17.252 -22.101 17.681 1.145 -0.393 S54 A1J6R 57 A1J6R S58 S3 S 0 1 Y N N N N N -9.823 -20.143 -21.111 15.376 -0.501 0.971 S58 A1J6R 58 A1J6R H61 H1 H 0 1 N N N N N N -9.371 -22.726 -16.180 9.088 -0.802 -0.983 H61 A1J6R 59 A1J6R H62 H2 H 0 1 N N N N N N -9.600 -24.477 -16.512 8.902 0.481 0.236 H62 A1J6R 60 A1J6R H63 H3 H 0 1 N N N N N N -8.682 -24.245 -14.316 7.766 -2.344 0.438 H63 A1J6R 61 A1J6R H64 H4 H 0 1 N N N N N N -7.409 -24.913 -15.393 7.579 -1.061 1.658 H64 A1J6R 62 A1J6R H65 H5 H 0 1 N N N N N N -6.316 -22.758 -15.516 6.419 0.358 -0.013 H65 A1J6R 63 A1J6R H66 H6 H 0 1 N N N N N N -7.640 -21.993 -14.574 6.605 -0.926 -1.232 H66 A1J6R 64 A1J6R H67 H7 H 0 1 N N N N N N -5.686 -22.363 -13.173 5.282 -2.468 0.189 H67 A1J6R 65 A1J6R H68 H8 H 0 1 N N N N N N -7.062 -23.382 -12.631 5.096 -1.184 1.408 H68 A1J6R 66 A1J6R H69 H9 H 0 1 N N N N N N -5.947 -25.210 -14.132 3.936 0.234 -0.262 H69 A1J6R 67 A1J6R H70 H10 H 0 1 N N N N N N -4.485 -24.177 -13.982 4.122 -1.050 -1.481 H70 A1J6R 68 A1J6R H74 H11 H 0 1 N N N N N N -4.152 -23.066 -8.326 -0.597 -0.342 -1.759 H74 A1J6R 69 A1J6R H76 H12 H 0 1 N N N N N N 0.410 -21.879 -9.764 -4.052 -1.460 2.043 H76 A1J6R 70 A1J6R H77 H13 H 0 1 N N N N N N 1.048 -19.893 -10.835 -6.297 -3.351 -0.162 H77 A1J6R 71 A1J6R H78 H14 H 0 1 N N N N N N 0.248 -19.934 -12.443 -5.971 -2.846 1.514 H78 A1J6R 72 A1J6R H82 H15 H 0 1 N N N N N N -2.399 -16.968 -10.203 -10.176 -3.495 -0.589 H82 A1J6R 73 A1J6R H83 H16 H 0 1 N N N N N N -2.249 -16.775 -8.424 -8.557 -3.531 -1.329 H83 A1J6R 74 A1J6R H88 H17 H 0 1 N N N N N N 1.918 -14.937 -7.582 -9.668 0.276 -1.992 H88 A1J6R 75 A1J6R H89 H18 H 0 1 N N N N N N 2.184 -16.187 -8.844 -11.440 0.110 -1.942 H89 A1J6R 76 A1J6R H90 H19 H 0 1 N N N N N N 0.205 -13.198 -8.484 -10.391 2.272 1.339 H90 A1J6R 77 A1J6R H91 H20 H 0 1 N N N N N N 1.880 -12.550 -8.441 -9.604 0.707 1.027 H91 A1J6R 78 A1J6R H75 H21 H 0 1 N N N N N N -1.323 -23.369 -8.871 -1.777 -0.776 1.401 H75 A1J6R 79 A1J6R H79 H22 H 0 1 N N N N N N -1.335 -18.139 -11.422 -6.864 -0.967 -0.718 H79 A1J6R 80 A1J6R H80 H23 H 0 1 N N N N N N -0.555 -18.487 -9.117 -8.353 -2.851 0.887 H80 A1J6R 81 A1J6R H81 H24 H 0 1 N N N N N N 1.058 -17.837 -9.570 -8.785 -1.198 1.386 H81 A1J6R 82 A1J6R H86 H25 H 0 1 N N N N N N -0.490 -15.042 -7.947 -10.364 -0.503 0.669 H86 A1J6R 83 A1J6R H87 H26 H 0 1 N N N N N N 0.175 -16.661 -7.545 -11.264 -1.565 -0.439 H87 A1J6R 84 A1J6R H59 H27 H 0 1 N N N N N N -8.538 -24.129 -18.444 10.062 -0.937 1.907 H59 A1J6R 85 A1J6R H60 H28 H 0 1 N N N N N N -7.037 -23.938 -17.476 10.248 -2.220 0.688 H60 A1J6R 86 A1J6R H94 H29 H 0 1 N N N N N N 3.116 -13.188 -10.526 -10.168 3.308 -1.610 H94 A1J6R 87 A1J6R H95 H30 H 0 1 N N N N N N 3.678 -14.185 -9.142 -8.976 2.000 -1.798 H95 A1J6R 88 A1J6R H96 H31 H 0 1 N N N N N N 4.470 -15.114 -11.262 -9.039 4.121 0.169 H96 A1J6R 89 A1J6R H97 H32 H 0 1 N N N N N N 3.309 -16.231 -10.469 -9.162 2.550 0.996 H97 A1J6R 90 A1J6R H98 H33 H 0 1 N N N N N N 3.009 -13.239 -12.437 -5.654 3.895 -0.514 H98 A1J6R 91 A1J6R H99 H34 H 0 1 N N N N N N 3.848 -14.340 -13.581 -6.930 4.806 0.329 H99 A1J6R 92 A1J6R H102 H35 H 0 0 N N N N N N 2.342 -16.380 -13.948 -7.584 1.855 1.711 H102 A1J6R 93 A1J6R H103 H36 H 0 0 N N N N N N 3.745 -16.854 -12.931 -6.110 2.828 1.493 H103 A1J6R 94 A1J6R H104 H37 H 0 0 N N N N N N 1.994 -18.560 -12.931 -6.209 0.773 -0.542 H104 A1J6R 95 A1J6R H105 H38 H 0 0 N N N N N N 2.254 -17.861 -11.296 -4.991 1.021 0.732 H105 A1J6R 96 A1J6R H106 H39 H 0 0 N N N N N N 0.468 -16.857 -14.237 -8.163 -0.833 2.483 H106 A1J6R 97 A1J6R H107 H40 H 0 0 N N N N N N -0.314 -18.426 -13.846 -8.425 0.649 1.533 H107 A1J6R 98 A1J6R H110 H41 H 0 0 N N N N N N -2.572 -19.583 -11.757 -4.834 -2.669 -1.972 H110 A1J6R 99 A1J6R H111 H42 H 0 0 N N N N N N -4.317 -21.058 -10.861 -2.561 -1.988 -2.625 H111 A1J6R 100 A1J6R H71 H43 H 0 1 N N N N N N -6.080 -25.397 -11.695 2.800 -2.592 -0.060 H71 A1J6R 101 A1J6R H72 H44 H 0 1 N N N N N N -4.496 -25.970 -12.318 2.613 -1.308 1.159 H72 A1J6R 102 A1J6R H73 H45 H 0 1 N N N N N N -3.728 -23.593 -11.642 1.699 -0.318 -1.322 H73 A1J6R 103 A1J6R H84 H47 H 0 1 N N N N N N -3.929 -13.720 -8.855 -10.321 -4.715 -2.988 H84 A1J6R 104 A1J6R H85 H48 H 0 1 N N N N N N -4.009 -15.354 -8.287 -10.854 -3.687 -4.205 H85 A1J6R 105 A1J6R H92 H50 H 0 1 N N N N N N 0.686 -10.097 -10.656 -11.073 0.531 3.279 H92 A1J6R 106 A1J6R H93 H51 H 0 1 N N N N N N 1.157 -10.473 -9.032 -12.576 -0.173 3.018 H93 A1J6R 107 A1J6R H100 H53 H 0 0 N N N N N N 1.535 -13.137 -15.940 -6.042 6.249 -1.766 H100 A1J6R 108 A1J6R H101 H54 H 0 0 N N N N N N 3.162 -13.072 -15.348 -7.032 6.108 -3.116 H101 A1J6R 109 A1J6R H108 H56 H 0 0 N N N N N N -3.358 -16.796 -14.461 -9.019 1.132 4.117 H108 A1J6R 110 A1J6R H109 H57 H 0 0 N N N N N N -2.200 -17.970 -14.991 -7.761 1.882 4.940 H109 A1J6R 111 A1J6R H112 H58 H 0 0 N N N N N N -9.322 -22.501 -19.554 12.682 -1.474 1.573 H112 A1J6R 112 A1J6R H113 H59 H 0 0 N N N N N N -9.773 -15.130 -21.889 16.910 2.573 -2.022 H113 A1J6R 113 A1J6R H114 H60 H 0 0 N N N N N N -10.121 -15.923 -20.504 18.579 2.673 -1.859 H114 A1J6R 114 # 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 A1J6R O1 C2 DOUB N N 1 A1J6R C2 C3 SING N N 2 A1J6R C2 N49 SING N N 3 A1J6R C3 C4 SING N N 4 A1J6R C4 C5 SING N N 5 A1J6R C5 C6 SING N N 6 A1J6R C6 C7 SING N N 7 A1J6R C7 C8 SING N N 8 A1J6R C8 C9 SING N N 9 A1J6R C9 N10 SING N N 10 A1J6R N10 C11 SING N N 11 A1J6R C11 N12 SING N N 12 A1J6R C11 S48 DOUB N N 13 A1J6R N12 C13 SING N N 14 A1J6R C13 C14 DOUB Y N 15 A1J6R C13 C47 SING Y N 16 A1J6R C14 C15 SING Y N 17 A1J6R C15 C16 DOUB Y N 18 A1J6R C16 C17 SING N N 19 A1J6R C16 C46 SING Y N 20 A1J6R C17 C18 SING N N 21 A1J6R C18 C19 SING N N 22 A1J6R C18 N41 SING N N 23 A1J6R C19 N20 SING N N 24 A1J6R N20 C21 SING N N 25 A1J6R N20 C25 SING N N 26 A1J6R C21 C22 SING N N 27 A1J6R C22 N23 SING N N 28 A1J6R C22 O24 DOUB N N 29 A1J6R C25 C26 SING N N 30 A1J6R C26 N27 SING N N 31 A1J6R N27 C28 SING N N 32 A1J6R N27 C32 SING N N 33 A1J6R C28 C29 SING N N 34 A1J6R C29 N30 SING N N 35 A1J6R C29 O31 DOUB N N 36 A1J6R C32 C33 SING N N 37 A1J6R C33 N34 SING N N 38 A1J6R N34 C35 SING N N 39 A1J6R N34 C39 SING N N 40 A1J6R C35 C36 SING N N 41 A1J6R C36 N37 SING N N 42 A1J6R C36 O38 DOUB N N 43 A1J6R C39 C40 SING N N 44 A1J6R C40 N41 SING N N 45 A1J6R N41 C42 SING N N 46 A1J6R C42 C43 SING N N 47 A1J6R C43 N44 SING N N 48 A1J6R C43 O45 DOUB N N 49 A1J6R C46 C47 DOUB Y N 50 A1J6R N49 C50 SING N N 51 A1J6R C50 N51 DOUB Y N 52 A1J6R C50 S58 SING Y N 53 A1J6R N51 N52 SING Y N 54 A1J6R N52 C53 DOUB Y N 55 A1J6R C53 S54 SING N N 56 A1J6R C53 S58 SING Y N 57 A1J6R S54 N55 SING N N 58 A1J6R S54 O56 DOUB N N 59 A1J6R S54 O57 DOUB N N 60 A1J6R C4 H61 SING N N 61 A1J6R C4 H62 SING N N 62 A1J6R C5 H63 SING N N 63 A1J6R C5 H64 SING N N 64 A1J6R C6 H65 SING N N 65 A1J6R C6 H66 SING N N 66 A1J6R C7 H67 SING N N 67 A1J6R C7 H68 SING N N 68 A1J6R C8 H69 SING N N 69 A1J6R C8 H70 SING N N 70 A1J6R N12 H74 SING N N 71 A1J6R C15 H76 SING N N 72 A1J6R C17 H77 SING N N 73 A1J6R C17 H78 SING N N 74 A1J6R C21 H82 SING N N 75 A1J6R C21 H83 SING N N 76 A1J6R C26 H88 SING N N 77 A1J6R C26 H89 SING N N 78 A1J6R C28 H90 SING N N 79 A1J6R C28 H91 SING N N 80 A1J6R C14 H75 SING N N 81 A1J6R C18 H79 SING N N 82 A1J6R C19 H80 SING N N 83 A1J6R C19 H81 SING N N 84 A1J6R C25 H86 SING N N 85 A1J6R C25 H87 SING N N 86 A1J6R C3 H59 SING N N 87 A1J6R C3 H60 SING N N 88 A1J6R C32 H94 SING N N 89 A1J6R C32 H95 SING N N 90 A1J6R C33 H96 SING N N 91 A1J6R C33 H97 SING N N 92 A1J6R C35 H98 SING N N 93 A1J6R C35 H99 SING N N 94 A1J6R C39 H102 SING N N 95 A1J6R C39 H103 SING N N 96 A1J6R C40 H104 SING N N 97 A1J6R C40 H105 SING N N 98 A1J6R C42 H106 SING N N 99 A1J6R C42 H107 SING N N 100 A1J6R C46 H110 SING N N 101 A1J6R C47 H111 SING N N 102 A1J6R C9 H71 SING N N 103 A1J6R C9 H72 SING N N 104 A1J6R N10 H73 SING N N 105 A1J6R N23 H84 SING N N 106 A1J6R N23 H85 SING N N 107 A1J6R N30 H92 SING N N 108 A1J6R N30 H93 SING N N 109 A1J6R N37 H100 SING N N 110 A1J6R N37 H101 SING N N 111 A1J6R N44 H108 SING N N 112 A1J6R N44 H109 SING N N 113 A1J6R N49 H112 SING N N 114 A1J6R N55 H113 SING N N 115 A1J6R N55 H114 SING N N 116 # 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 A1J6R InChI InChI 1.06 "InChI=1S/C34H56N14O7S3/c35-27(49)20-45-12-13-46(21-28(36)50)16-17-48(23-30(38)52)26(19-47(15-14-45)22-29(37)51)18-24-7-9-25(10-8-24)41-32(56)40-11-5-3-1-2-4-6-31(53)42-33-43-44-34(57-33)58(39,54)55/h7-10,26H,1-6,11-23H2,(H2,35,49)(H2,36,50)(H2,37,51)(H2,38,52)(H2,39,54,55)(H2,40,41,56)(H,42,43,53)/t26-/m0/s1" A1J6R InChIKey InChI 1.06 YKQZLPSQSBTLEK-SANMLTNESA-N A1J6R SMILES_CANONICAL CACTVS 3.385 "NC(=O)CN1CCN(CCN(CC(N)=O)[C@H](CN(CC1)CC(N)=O)Cc2ccc(NC(=S)NCCCCCCCC(=O)Nc3sc(nn3)[S](N)(=O)=O)cc2)CC(N)=O" A1J6R SMILES CACTVS 3.385 "NC(=O)CN1CCN(CCN(CC(N)=O)[CH](CN(CC1)CC(N)=O)Cc2ccc(NC(=S)NCCCCCCCC(=O)Nc3sc(nn3)[S](N)(=O)=O)cc2)CC(N)=O" A1J6R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@H]2CN(CCN(CCN(CCN2CC(=O)N)CC(=O)N)CC(=O)N)CC(=O)N)NC(=S)NCCCCCCCC(=O)Nc3nnc(s3)S(=O)(=O)N" A1J6R SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC2CN(CCN(CCN(CCN2CC(=O)N)CC(=O)N)CC(=O)N)CC(=O)N)NC(=S)NCCCCCCCC(=O)Nc3nnc(s3)S(=O)(=O)N" # _pdbx_chem_comp_identifier.comp_id A1J6R _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 "~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-8-[[4-[[(2~{S})-1,4,7,10-tetrakis(2-azanyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]octanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1J6R "Create component" 2026-05-07 PDBE A1J6R "Initial release" 2026-10-14 RCSB #