data_H1V # _chem_comp.id H1V _chem_comp.name "N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H46 Cl2 N10 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-10 _chem_comp.pdbx_modified_date 2018-07-13 _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 913.937 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H1V _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 6DNE _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 H1V C1 C1 C 0 1 Y N N -35.639 14.909 -6.403 -9.059 -1.052 2.706 C1 H1V 1 H1V N N1 N 0 1 Y N N -35.249 11.199 -5.290 -8.225 -2.992 -0.552 N H1V 2 H1V C C2 C 0 1 N N N -36.160 16.003 -7.296 -9.389 -0.693 4.132 C H1V 3 H1V O O1 O 0 1 N N N -30.706 10.836 -2.574 -4.873 0.643 -1.540 O H1V 4 H1V C10 C3 C 0 1 N N N -31.630 10.448 -4.723 -5.677 -1.249 -0.381 C10 H1V 5 H1V C11 C4 C 0 1 N N N -30.579 10.988 -3.779 -4.804 -0.030 -0.533 C11 H1V 6 H1V C12 C5 C 0 1 N N N -28.353 11.887 -3.505 -3.099 1.498 0.301 C12 H1V 7 H1V C13 C6 C 0 1 N N N -27.582 10.628 -3.109 -2.227 1.660 1.548 C13 H1V 8 H1V C14 C7 C 0 1 N N N -25.775 9.215 -3.700 -0.458 0.611 2.780 C14 H1V 9 H1V C15 C8 C 0 1 N N N -25.495 8.363 -4.933 0.461 -0.612 2.780 C15 H1V 10 H1V C16 C9 C 0 1 N N N -24.241 8.256 -6.927 2.230 -1.661 1.549 C16 H1V 11 H1V C17 C10 C 0 1 N N N -22.963 8.781 -7.568 3.102 -1.499 0.303 C17 H1V 12 H1V C18 C11 C 0 1 N N N -20.922 9.708 -6.673 4.807 0.028 -0.532 C18 H1V 13 H1V C19 C12 C 0 1 N N N -19.640 9.472 -5.906 5.680 1.247 -0.380 C19 H1V 14 H1V C2 C13 C 0 1 Y N N -34.749 14.918 -5.196 -8.830 -0.176 1.743 C2 H1V 15 H1V C20 C14 C 0 1 N N S -18.501 10.200 -6.612 6.552 1.409 -1.627 C20 H1V 16 H1V C21 C15 C 0 1 N N N -17.609 10.031 -8.792 8.324 -0.003 -0.779 C21 H1V 17 H1V C22 C16 C 0 1 Y N N -16.786 11.242 -8.523 8.544 0.779 0.454 C22 H1V 18 H1V C23 C17 C 0 1 Y N N -16.012 11.417 -7.266 8.528 2.156 0.526 C23 H1V 19 H1V C24 C18 C 0 1 Y N N -15.690 13.416 -8.858 9.035 1.053 2.713 C24 H1V 20 H1V C25 C19 C 0 1 N N N -15.160 14.742 -9.329 9.348 0.694 4.142 C25 H1V 21 H1V C26 C20 C 0 1 Y N N -16.599 12.398 -9.477 8.818 0.176 1.748 C26 H1V 22 H1V C27 C21 C 0 1 N N N -17.208 12.562 -10.847 8.851 -1.314 1.969 C27 H1V 23 H1V C28 C22 C 0 1 Y N N -15.023 10.171 -5.473 8.718 4.220 -0.840 C28 H1V 24 H1V C29 C23 C 0 1 N N N -13.575 10.586 -5.524 9.751 4.984 -0.052 C29 H1V 25 H1V C3 C24 C 0 1 N N N -34.158 16.173 -4.607 -8.865 1.315 1.964 C3 H1V 26 H1V C30 C25 C 0 1 Y N N -17.209 9.981 -5.923 7.334 2.692 -1.531 C30 H1V 27 H1V C31 C26 C 0 1 Y N N -17.465 9.361 -10.119 9.139 -1.228 -0.953 C31 H1V 28 H1V C32 C27 C 0 1 Y N N -18.532 8.721 -10.730 8.578 -2.366 -1.531 C32 H1V 29 H1V C33 C28 C 0 1 Y N N -18.339 8.106 -11.961 9.342 -3.503 -1.692 C33 H1V 30 H1V C34 C29 C 0 1 Y N N -17.085 8.136 -12.566 10.664 -3.516 -1.279 C34 H1V 31 H1V C35 C30 C 0 1 Y N N -16.023 8.774 -11.950 11.226 -2.389 -0.705 C35 H1V 32 H1V C36 C31 C 0 1 Y N N -16.216 9.379 -10.722 10.473 -1.244 -0.546 C36 H1V 33 H1V C37 C32 C 0 1 N N N -33.746 13.098 -3.520 -8.319 0.002 -0.780 C37 H1V 34 H1V C38 C33 C 0 1 Y N N -33.928 13.811 -2.210 -9.133 1.228 -0.954 C38 H1V 35 H1V C39 C34 C 0 1 Y N N -32.911 13.856 -1.265 -8.578 2.357 -1.557 C39 H1V 36 H1V C4 C35 C 0 1 Y N N -34.558 13.505 -4.702 -8.539 -0.779 0.454 C4 H1V 37 H1V C40 C36 C 0 1 Y N N -33.121 14.519 -0.059 -9.340 3.495 -1.717 C40 H1V 38 H1V C41 C37 C 0 1 Y N N -34.343 15.128 0.204 -10.653 3.519 -1.281 C41 H1V 39 H1V C42 C38 C 0 1 Y N N -35.359 15.078 -0.737 -11.210 2.402 -0.681 C42 H1V 40 H1V C43 C39 C 0 1 Y N N -35.151 14.415 -1.937 -10.458 1.256 -0.521 C43 H1V 41 H1V C5 C40 C 0 1 Y N N -35.308 12.519 -5.521 -8.527 -2.156 0.525 C5 H1V 42 H1V C6 C41 C 0 1 Y N N -36.253 10.317 -5.346 -8.719 -4.220 -0.842 C6 H1V 43 H1V C7 C42 C 0 1 N N N -37.713 10.541 -5.638 -9.753 -4.982 -0.055 C7 H1V 44 H1V C8 C43 C 0 1 Y N N -34.063 10.672 -5.016 -7.331 -2.695 -1.531 C8 H1V 45 H1V C9 C44 C 0 1 N N S -32.794 11.422 -4.883 -6.549 -1.411 -1.628 C9 H1V 46 H1V N1 N2 N 0 1 Y N N -35.672 9.128 -5.061 -8.123 -4.616 -1.939 N1 H1V 47 H1V N2 N3 N 0 1 Y N N -34.293 9.351 -4.847 -7.300 -3.712 -2.344 N2 H1V 48 H1V N3 N4 N 0 1 N N N -29.530 11.609 -4.312 -3.947 0.312 0.449 N3 H1V 49 H1V N4 N5 N 0 1 N N N -21.829 8.736 -6.664 3.950 -0.314 0.450 N4 H1V 50 H1V N5 N6 N 0 1 N N N -18.381 9.560 -7.914 7.485 0.283 -1.721 N5 H1V 51 H1V N6 N7 N 0 1 Y N N -16.045 10.534 -6.253 8.226 2.992 -0.551 N6 H1V 52 H1V N7 N8 N 0 1 Y N N -15.563 9.295 -4.593 8.123 4.616 -1.937 N7 H1V 53 H1V N8 N9 N 0 1 Y N N -16.940 9.171 -4.879 7.302 3.710 -2.343 N8 H1V 54 H1V N9 N10 N 0 1 N N N -32.937 12.136 -3.622 -7.482 -0.286 -1.722 N9 H1V 55 H1V O1 O2 O 0 1 N N N -26.566 10.343 -4.071 -1.323 0.557 1.644 O1 H1V 56 H1V O2 O3 O 0 1 N N N -24.549 9.027 -5.768 1.326 -0.558 1.644 O2 H1V 57 H1V O3 O4 O 0 1 N N N -21.097 10.754 -7.273 4.876 -0.646 -1.538 O3 H1V 58 H1V S S1 S 0 1 Y N N -36.137 13.298 -6.823 -8.920 -2.690 2.097 S H1V 59 H1V S1 S2 S 0 1 Y N N -15.165 12.927 -7.277 8.909 2.690 2.101 S1 H1V 60 H1V CL CL1 CL 0 0 N N N -16.806 7.355 -14.155 11.619 -4.951 -1.484 CL H1V 61 H1V CL1 CL2 CL 0 0 N N N -34.618 15.981 1.758 -11.607 4.956 -1.485 CL1 H1V 62 H1V H1 H1 H 0 1 N N N -36.788 15.565 -8.086 -10.469 -0.600 4.242 H1 H1V 63 H1V H2 H2 H 0 1 N N N -36.759 16.708 -6.701 -9.021 -1.474 4.797 H2 H1V 64 H1V H3 H3 H 0 1 N N N -35.314 16.536 -7.754 -8.915 0.255 4.386 H3 H1V 65 H1V H4 H4 H 0 1 N N N -32.013 9.497 -4.325 -5.049 -2.132 -0.259 H4 H1V 66 H1V H5 H5 H 0 1 N N N -31.171 10.275 -5.708 -6.314 -1.133 0.496 H5 H1V 67 H1V H6 H6 H 0 1 N N N -27.682 12.541 -4.080 -3.727 2.381 0.180 H6 H1V 68 H1V H7 H7 H 0 1 N N N -28.672 12.404 -2.588 -2.462 1.381 -0.575 H7 H1V 69 H1V H8 H8 H 0 1 N N N -28.279 9.778 -3.055 -1.661 2.589 1.478 H8 H1V 70 H1V H9 H9 H 0 1 N N N -27.116 10.783 -2.125 -2.862 1.687 2.434 H9 H1V 71 H1V H10 H10 H 0 1 N N N -26.319 8.615 -2.955 -1.056 0.617 3.692 H10 H1V 72 H1V H11 H11 H 0 1 N N N -24.824 9.560 -3.269 0.144 1.518 2.735 H11 H1V 73 H1V H12 H12 H 0 1 N N N -26.430 8.208 -5.491 1.058 -0.617 3.692 H12 H1V 74 H1V H13 H13 H 0 1 N N N -25.088 7.390 -4.621 -0.142 -1.519 2.736 H13 H1V 75 H1V H14 H14 H 0 1 N N N -25.069 8.332 -7.647 1.664 -2.590 1.479 H14 H1V 76 H1V H15 H15 H 0 1 N N N -24.100 7.204 -6.639 2.864 -1.688 2.435 H15 H1V 77 H1V H16 H16 H 0 1 N N N -22.734 8.168 -8.452 3.729 -2.382 0.181 H16 H1V 78 H1V H17 H17 H 0 1 N N N -23.126 9.824 -7.878 2.465 -1.383 -0.574 H17 H1V 79 H1V H18 H18 H 0 1 N N N -19.746 9.858 -4.881 5.052 2.130 -0.259 H18 H1V 80 H1V H19 H19 H 0 1 N N N -19.424 8.394 -5.871 6.317 1.131 0.496 H19 H1V 81 H1V H20 H20 H 0 1 N N N -18.726 11.273 -6.706 5.919 1.433 -2.514 H20 H1V 82 H1V H21 H21 H 0 1 N N N -14.511 15.175 -8.553 9.482 1.606 4.725 H21 H1V 83 H1V H22 H22 H 0 1 N N N -14.581 14.598 -10.253 8.526 0.114 4.560 H22 H1V 84 H1V H23 H23 H 0 1 N N N -16.001 15.424 -9.526 10.264 0.104 4.177 H23 H1V 85 H1V H24 H24 H 0 1 N N N -16.538 12.125 -11.602 7.845 -1.671 2.191 H24 H1V 86 H1V H25 H25 H 0 1 N N N -18.181 12.049 -10.879 9.221 -1.807 1.071 H25 H1V 87 H1V H26 H26 H 0 1 N N N -17.350 13.632 -11.059 9.509 -1.543 2.807 H26 H1V 88 H1V H27 H27 H 0 1 N N N -13.016 10.066 -4.732 9.254 5.599 0.698 H27 H1V 89 H1V H28 H28 H 0 1 N N N -13.152 10.322 -6.505 10.423 4.282 0.441 H28 H1V 90 H1V H29 H29 H 0 1 N N N -13.500 11.673 -5.373 10.322 5.623 -0.726 H29 H1V 91 H1V H30 H30 H 0 1 N N N -34.844 16.582 -3.851 -7.901 1.649 2.347 H30 H1V 92 H1V H31 H31 H 0 1 N N N -33.192 15.937 -4.136 -9.074 1.817 1.019 H31 H1V 93 H1V H32 H32 H 0 1 N N N -34.006 16.916 -5.404 -9.646 1.557 2.684 H32 H1V 94 H1V H33 H33 H 0 1 N N N -19.502 8.701 -10.255 7.547 -2.357 -1.852 H33 H1V 95 H1V H34 H34 H 0 1 N N N -19.162 7.605 -12.449 8.908 -4.385 -2.139 H34 H1V 96 H1V H35 H35 H 0 1 N N N -15.053 8.799 -12.424 12.257 -2.405 -0.384 H35 H1V 97 H1V H36 H36 H 0 1 N N N -15.389 9.869 -10.229 10.913 -0.366 -0.097 H36 H1V 98 H1V H37 H37 H 0 1 N N N -31.963 13.379 -1.465 -7.553 2.339 -1.897 H37 H1V 99 H1V H38 H38 H 0 1 N N N -32.331 14.561 0.676 -8.910 4.370 -2.184 H38 H1V 100 H1V H39 H39 H 0 1 N N N -36.308 15.553 -0.537 -12.235 2.426 -0.342 H39 H1V 101 H1V H40 H40 H 0 1 N N N -35.946 14.367 -2.666 -10.894 0.384 -0.057 H40 H1V 102 H1V H41 H41 H 0 1 N N N -38.249 9.582 -5.585 -10.748 -4.734 -0.426 H41 H1V 103 H1V H42 H42 H 0 1 N N N -38.133 11.237 -4.896 -9.580 -6.052 -0.168 H42 H1V 104 H1V H43 H43 H 0 1 N N N -37.824 10.968 -6.646 -9.681 -4.711 0.998 H43 H1V 105 H1V H44 H44 H 0 1 N N N -32.629 12.103 -5.731 -5.915 -1.436 -2.514 H44 H1V 106 H1V H45 H45 H 0 1 N N N -29.551 11.886 -5.273 -3.892 -0.226 1.255 H45 H1V 107 H1V H46 H46 H 0 1 N N N -21.729 7.969 -6.030 3.895 0.225 1.255 H46 H1V 108 # 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 H1V CL C34 SING N N 1 H1V C34 C33 DOUB Y N 2 H1V C34 C35 SING Y N 3 H1V C33 C32 SING Y N 4 H1V C35 C36 DOUB Y N 5 H1V C27 C26 SING N N 6 H1V C32 C31 DOUB Y N 7 H1V C36 C31 SING Y N 8 H1V C31 C21 SING N N 9 H1V C26 C24 DOUB Y N 10 H1V C26 C22 SING Y N 11 H1V C25 C24 SING N N 12 H1V C24 S1 SING Y N 13 H1V C21 C22 SING N N 14 H1V C21 N5 DOUB N N 15 H1V C22 C23 DOUB Y N 16 H1V N5 C20 SING N N 17 H1V C17 C16 SING N N 18 H1V C17 N4 SING N N 19 H1V C C1 SING N N 20 H1V S1 C23 SING Y N 21 H1V O3 C18 DOUB N N 22 H1V C23 N6 SING N N 23 H1V C16 O2 SING N N 24 H1V S C1 SING Y N 25 H1V S C5 SING Y N 26 H1V C18 N4 SING N N 27 H1V C18 C19 SING N N 28 H1V C20 C30 SING N N 29 H1V C20 C19 SING N N 30 H1V C1 C2 DOUB Y N 31 H1V N6 C30 SING Y N 32 H1V N6 C28 SING Y N 33 H1V C30 N8 DOUB Y N 34 H1V O2 C15 SING N N 35 H1V C7 C6 SING N N 36 H1V C29 C28 SING N N 37 H1V C5 N SING N N 38 H1V C5 C4 DOUB Y N 39 H1V C28 N7 DOUB Y N 40 H1V C6 N SING Y N 41 H1V C6 N1 DOUB Y N 42 H1V N C8 SING Y N 43 H1V C2 C4 SING Y N 44 H1V C2 C3 SING N N 45 H1V N1 N2 SING Y N 46 H1V C8 C9 SING N N 47 H1V C8 N2 DOUB Y N 48 H1V C15 C14 SING N N 49 H1V C9 C10 SING N N 50 H1V C9 N9 SING N N 51 H1V N8 N7 SING Y N 52 H1V C10 C11 SING N N 53 H1V C4 C37 SING N N 54 H1V N3 C11 SING N N 55 H1V N3 C12 SING N N 56 H1V O1 C14 SING N N 57 H1V O1 C13 SING N N 58 H1V C11 O DOUB N N 59 H1V N9 C37 DOUB N N 60 H1V C37 C38 SING N N 61 H1V C12 C13 SING N N 62 H1V C38 C43 DOUB Y N 63 H1V C38 C39 SING Y N 64 H1V C43 C42 SING Y N 65 H1V C39 C40 DOUB Y N 66 H1V C42 C41 DOUB Y N 67 H1V C40 C41 SING Y N 68 H1V C41 CL1 SING N N 69 H1V C H1 SING N N 70 H1V C H2 SING N N 71 H1V C H3 SING N N 72 H1V C10 H4 SING N N 73 H1V C10 H5 SING N N 74 H1V C12 H6 SING N N 75 H1V C12 H7 SING N N 76 H1V C13 H8 SING N N 77 H1V C13 H9 SING N N 78 H1V C14 H10 SING N N 79 H1V C14 H11 SING N N 80 H1V C15 H12 SING N N 81 H1V C15 H13 SING N N 82 H1V C16 H14 SING N N 83 H1V C16 H15 SING N N 84 H1V C17 H16 SING N N 85 H1V C17 H17 SING N N 86 H1V C19 H18 SING N N 87 H1V C19 H19 SING N N 88 H1V C20 H20 SING N N 89 H1V C25 H21 SING N N 90 H1V C25 H22 SING N N 91 H1V C25 H23 SING N N 92 H1V C27 H24 SING N N 93 H1V C27 H25 SING N N 94 H1V C27 H26 SING N N 95 H1V C29 H27 SING N N 96 H1V C29 H28 SING N N 97 H1V C29 H29 SING N N 98 H1V C3 H30 SING N N 99 H1V C3 H31 SING N N 100 H1V C3 H32 SING N N 101 H1V C32 H33 SING N N 102 H1V C33 H34 SING N N 103 H1V C35 H35 SING N N 104 H1V C36 H36 SING N N 105 H1V C39 H37 SING N N 106 H1V C40 H38 SING N N 107 H1V C42 H39 SING N N 108 H1V C43 H40 SING N N 109 H1V C7 H41 SING N N 110 H1V C7 H42 SING N N 111 H1V C7 H43 SING N N 112 H1V C9 H44 SING N N 113 H1V N3 H45 SING N N 114 H1V N4 H46 SING N N 115 # 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 H1V SMILES ACDLabs 12.01 "c7(c(c6C(c1ccc(cc1)Cl)=NC(CC(=O)NCCOCCOCCNC(CC2c5nnc(C)n5c4c(C(=N2)c3ccc(cc3)Cl)c(c(s4)C)C)=O)c8n(c6s7)c(nn8)C)C)C" H1V InChI InChI 1.03 ;InChI=1S/C44H46Cl2N10O4S2/c1-23-25(3)61-43-37(23)39(29-7-11-31(45)12-8-29)49-33(41-53-51-27(5)55(41)43)21-35(57)47-15-17-59-19-20-60-18-16-48-36(58)22-34-42-54-52-28(6)56(42)44-38(24(2)26(4)62-44)40(50-34)30-9-13-32(46)14-10-30/h7-14,33-34H,15-22H2,1-6H3,(H,47,57)(H,48,58)/t33-,34-/m0/s1 ; H1V InChIKey InChI 1.03 ZKJQKCFLIQBELE-HEVIKAOCSA-N H1V SMILES_CANONICAL CACTVS 3.385 "Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCOCCOCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C" H1V SMILES CACTVS 3.385 "Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCOCCOCCNC(=O)C[CH]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C" H1V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCOCCOCCNC(=O)C[C@H]4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C" H1V SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCOCCOCCNC(=O)CC4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C" # 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 H1V "SYSTEMATIC NAME" ACDLabs 12.01 "N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}" H1V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethyl]ethanamide ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H1V "Create component" 2018-06-10 RCSB H1V "Initial release" 2018-07-18 RCSB #