data_J1T # _chem_comp.id J1T _chem_comp.name "4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C48 H51 F3 N4 O9 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-11 _chem_comp.pdbx_modified_date 2019-06-07 _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 981.130 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J1T _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 6QGJ _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 J1T C63 C1 C 0 1 N N N 3.473 -7.004 -1.763 -7.926 3.296 -2.415 C63 J1T 1 J1T C64 C2 C 0 1 N N N 4.306 -7.081 -3.032 -9.127 4.093 -2.932 C64 J1T 2 J1T O65 O1 O 0 1 N N N 4.846 -5.773 -3.514 -9.409 3.702 -4.278 O65 J1T 3 J1T C66 C3 C 0 1 N N N 5.263 -4.805 -2.498 -9.694 2.308 -4.425 C66 J1T 4 J1T C67 C4 C 0 1 N N N 4.379 -4.736 -1.221 -8.500 1.493 -3.923 C67 J1T 5 J1T N62 N1 N 0 1 N N N 4.008 -6.082 -0.736 -8.214 1.859 -2.528 N62 J1T 6 J1T C61 C5 C 0 1 N N N 2.976 -6.008 0.315 -7.108 1.056 -1.989 C61 J1T 7 J1T C52 C6 C 0 1 N N N 3.685 -5.710 1.652 -7.540 -0.409 -1.893 C52 J1T 8 J1T C51 C7 C 0 1 N N R 2.995 -6.295 2.902 -6.388 -1.244 -1.332 C51 J1T 9 J1T C53 C8 C 0 1 N N N 1.667 -5.620 3.303 -6.775 -2.724 -1.352 C53 J1T 10 J1T S54 S1 S 0 1 N N N 2.054 -3.865 3.621 -5.409 -3.715 -0.687 S54 J1T 11 J1T C55 C9 C 0 1 Y N N 2.041 -3.807 5.440 -6.027 -5.362 -0.788 C55 J1T 12 J1T C56 C10 C 0 1 Y N N 2.994 -3.011 6.087 -5.245 -6.428 -0.359 C56 J1T 13 J1T C57 C11 C 0 1 Y N N 3.091 -2.880 7.475 -5.733 -7.717 -0.440 C57 J1T 14 J1T C58 C12 C 0 1 Y N N 2.218 -3.549 8.323 -6.999 -7.948 -0.948 C58 J1T 15 J1T C59 C13 C 0 1 Y N N 1.255 -4.343 7.696 -7.780 -6.890 -1.376 C59 J1T 16 J1T C60 C14 C 0 1 Y N N 1.170 -4.471 6.305 -7.301 -5.598 -1.291 C60 J1T 17 J1T N50 N2 N 0 1 N N N 3.900 -6.170 4.054 -6.111 -0.831 0.046 N50 J1T 18 J1T C40 C15 C 0 1 Y N N 3.533 -6.833 5.226 -5.267 0.254 0.293 C40 J1T 19 J1T C41 C16 C 0 1 Y N N 4.381 -6.694 6.311 -4.998 0.644 1.599 C41 J1T 20 J1T C42 C17 C 0 1 Y N N 4.098 -7.319 7.508 -4.163 1.717 1.840 C42 J1T 21 J1T S43 S2 S 0 1 N N N 5.825 -5.728 6.189 -5.723 -0.229 2.947 S43 J1T 22 J1T O48 O2 O 0 1 N N N 5.535 -4.567 5.327 -5.424 -1.593 2.683 O48 J1T 23 J1T O49 O3 O 0 1 N N N 6.282 -5.462 7.594 -5.212 0.422 4.102 O49 J1T 24 J1T C44 C18 C 0 1 N N N 7.038 -6.836 5.383 -7.503 0.076 2.780 C44 J1T 25 J1T F46 F1 F 0 1 N N N 6.333 -7.401 4.405 -7.750 1.451 2.855 F46 J1T 26 J1T F47 F2 F 0 1 N N N 7.422 -7.782 6.250 -7.945 -0.410 1.544 F47 J1T 27 J1T F45 F3 F 0 1 N N N 8.155 -6.233 4.967 -8.188 -0.578 3.810 F45 J1T 28 J1T C39 C19 C 0 1 Y N N 2.370 -7.610 5.326 -4.690 0.942 -0.766 C39 J1T 29 J1T C38 C20 C 0 1 Y N N 2.052 -8.257 6.518 -3.855 2.015 -0.518 C38 J1T 30 J1T C37 C21 C 0 1 Y N N 2.938 -8.085 7.579 -3.594 2.404 0.783 C37 J1T 31 J1T S34 S3 S 0 1 N N N 2.685 -8.821 9.110 -2.530 3.772 1.095 S34 J1T 32 J1T O35 O4 O 0 1 N N N 4.027 -9.250 9.596 -2.557 4.577 -0.076 O35 J1T 33 J1T O36 O5 O 0 1 N N N 1.941 -10.115 8.888 -2.874 4.263 2.383 O36 J1T 34 J1T N32 N3 N 0 1 N N N 2.066 -7.849 10.143 -0.989 3.177 1.217 N32 J1T 35 J1T C31 C22 C 0 1 N N N 0.828 -7.464 9.925 -0.398 2.612 0.147 C31 J1T 36 J1T O33 O6 O 0 1 N N N 0.317 -7.863 8.895 -0.995 2.538 -0.910 O33 J1T 37 J1T C5 C23 C 0 1 Y N N 0.283 -6.420 10.880 0.976 2.081 0.256 C5 J1T 38 J1T C6 C24 C 0 1 Y N N 0.984 -6.079 12.028 1.590 1.494 -0.854 C6 J1T 39 J1T C1 C25 C 0 1 Y N N 0.504 -5.122 12.916 2.870 1.000 -0.750 C1 J1T 40 J1T C4 C26 C 0 1 Y N N -0.924 -5.767 10.639 1.666 2.170 1.468 C4 J1T 41 J1T C3 C27 C 0 1 Y N N -1.417 -4.812 11.520 2.946 1.675 1.569 C3 J1T 42 J1T C2 C28 C 0 1 Y N N -0.700 -4.482 12.673 3.555 1.084 0.462 C2 J1T 43 J1T C7 C29 C 0 1 Y N N -1.163 -3.466 13.650 4.935 0.551 0.572 C7 J1T 44 J1T C12 C30 C 0 1 Y N N -2.119 -2.550 13.238 5.622 0.634 1.782 C12 J1T 45 J1T C11 C31 C 0 1 Y N N -2.580 -1.573 14.114 6.906 0.136 1.878 C11 J1T 46 J1T C8 C32 C 0 1 Y N N -0.700 -3.354 14.957 5.547 -0.040 -0.532 C8 J1T 47 J1T C9 C33 C 0 1 Y N N -1.150 -2.386 15.851 6.830 -0.535 -0.424 C9 J1T 48 J1T C10 C34 C 0 1 Y N N -2.110 -1.484 15.417 7.510 -0.445 0.778 C10 J1T 49 J1T C13 C35 C 0 1 N N R -2.665 -0.379 16.317 8.912 -0.986 0.889 C13 J1T 50 J1T C14 C36 C 0 1 N N N -3.384 -0.777 17.593 8.949 -2.420 0.357 C14 J1T 51 J1T N16 N4 N 0 1 N N N -4.806 -0.589 17.298 10.285 -2.990 0.575 N16 J1T 52 J1T C17 C37 C 0 1 N N N -5.205 0.682 17.917 11.288 -2.336 -0.293 C17 J1T 53 J1T C18 C38 C 0 1 N N N -5.641 0.242 19.318 12.303 -3.454 -0.636 C18 J1T 54 J1T C19 C39 C 0 1 N N N -5.366 -1.269 19.366 11.373 -4.688 -0.780 C19 J1T 55 J1T C20 C40 C 0 1 N N N -5.551 -1.694 17.911 10.295 -4.437 0.296 C20 J1T 56 J1T C15 C41 C 0 1 Y N N -1.487 0.578 16.502 9.849 -0.126 0.081 C15 J1T 57 J1T C23 C42 C 0 1 Y N N -1.433 1.543 15.502 9.703 -0.047 -1.291 C23 J1T 58 J1T C26 C43 C 0 1 Y N N -0.409 2.478 15.550 10.563 0.742 -2.037 C26 J1T 59 J1T O30 O7 O 0 1 N N N -0.127 3.537 14.685 10.632 0.987 -3.379 O30 J1T 60 J1T C29 C44 C 0 1 N N N 1.308 3.762 14.912 11.434 2.174 -3.512 C29 J1T 61 J1T O28 O8 O 0 1 N N N 1.406 3.476 16.354 12.278 2.150 -2.346 O28 J1T 62 J1T C27 C45 C 0 1 Y N N 0.525 2.428 16.579 11.575 1.458 -1.402 C27 J1T 63 J1T C22 C46 C 0 1 Y N N 0.501 1.477 17.589 11.719 1.378 -0.027 C22 J1T 64 J1T C21 C47 C 0 1 Y N N -0.536 0.547 17.530 10.852 0.590 0.716 C21 J1T 65 J1T O24 O9 O 0 1 N N N -0.591 -0.400 18.508 10.990 0.516 2.067 O24 J1T 66 J1T C25 C48 C 0 1 N N N -0.373 0.006 19.881 12.045 1.280 2.654 C25 J1T 67 J1T H1 H1 H 0 1 N N N 2.462 -6.667 -2.035 -7.045 3.538 -3.009 H1 J1T 68 J1T H2 H2 H 0 1 N N N 3.418 -8.012 -1.326 -7.743 3.549 -1.371 H2 J1T 69 J1T H3 H3 H 0 1 N N N 3.676 -7.504 -3.828 -9.995 3.891 -2.304 H3 J1T 70 J1T H4 H4 H 0 1 N N N 5.157 -7.752 -2.842 -8.896 5.158 -2.902 H4 J1T 71 J1T H5 H5 H 0 1 N N N 6.286 -5.064 -2.186 -10.579 2.055 -3.841 H5 J1T 72 J1T H6 H6 H 0 1 N N N 5.262 -3.808 -2.962 -9.874 2.082 -5.476 H6 J1T 73 J1T H7 H7 H 0 1 N N N 4.937 -4.214 -0.430 -8.735 0.430 -3.980 H7 J1T 74 J1T H8 H8 H 0 1 N N N 3.461 -4.176 -1.453 -7.628 1.707 -4.541 H8 J1T 75 J1T H10 H10 H 0 1 N N N 2.262 -5.204 0.083 -6.245 1.138 -2.649 H10 J1T 76 J1T H11 H11 H 0 1 N N N 2.440 -6.966 0.381 -6.843 1.422 -0.997 H11 J1T 77 J1T H12 H12 H 0 1 N N N 4.702 -6.125 1.598 -8.403 -0.490 -1.233 H12 J1T 78 J1T H13 H13 H 0 1 N N N 3.740 -4.618 1.773 -7.805 -0.775 -2.885 H13 J1T 79 J1T H14 H14 H 0 1 N N N 2.795 -7.361 2.716 -5.498 -1.093 -1.942 H14 J1T 80 J1T H15 H15 H 0 1 N N N 0.935 -5.706 2.486 -7.665 -2.876 -0.741 H15 J1T 81 J1T H16 H16 H 0 1 N N N 1.261 -6.090 4.211 -6.981 -3.032 -2.377 H16 J1T 82 J1T H17 H17 H 0 1 N N N 3.697 -2.465 5.476 -4.256 -6.248 0.036 H17 J1T 83 J1T H18 H18 H 0 1 N N N 3.859 -2.247 7.896 -5.126 -8.545 -0.107 H18 J1T 84 J1T H19 H19 H 0 1 N N N 2.280 -3.461 9.398 -7.378 -8.958 -1.010 H19 J1T 85 J1T H20 H20 H 0 1 N N N 0.547 -4.880 8.310 -8.768 -7.075 -1.772 H20 J1T 86 J1T H21 H21 H 0 1 N N N 0.403 -5.106 5.886 -7.913 -4.772 -1.621 H21 J1T 87 J1T H22 H22 H 0 1 N N N 4.793 -6.523 3.775 -6.513 -1.311 0.787 H22 J1T 88 J1T H23 H23 H 0 1 N N N 4.754 -7.217 8.360 -3.954 2.021 2.855 H23 J1T 89 J1T H24 H24 H 0 1 N N N 1.716 -7.708 4.472 -4.893 0.639 -1.783 H24 J1T 90 J1T H25 H25 H 0 1 N N N 1.163 -8.862 6.615 -3.406 2.550 -1.341 H25 J1T 91 J1T H26 H26 H 0 1 N N N 2.582 -7.529 10.937 -0.512 3.236 2.060 H26 J1T 92 J1T H27 H27 H 0 1 N N N 1.924 -6.568 12.237 1.059 1.429 -1.792 H27 J1T 93 J1T H28 H28 H 0 1 N N N 1.074 -4.877 13.800 3.345 0.546 -1.608 H28 J1T 94 J1T H29 H29 H 0 1 N N N -1.488 -6.008 9.750 1.194 2.627 2.325 H29 J1T 95 J1T H30 H30 H 0 1 N N N -2.358 -4.323 11.313 3.479 1.744 2.506 H30 J1T 96 J1T H31 H31 H 0 1 N N N -2.508 -2.595 12.231 5.152 1.087 2.642 H31 J1T 97 J1T H32 H32 H 0 1 N N N -3.322 -0.866 13.772 7.440 0.200 2.815 H32 J1T 98 J1T H33 H33 H 0 1 N N N 0.048 -4.055 15.296 5.017 -0.111 -1.471 H33 J1T 99 J1T H34 H34 H 0 1 N N N -0.761 -2.339 16.857 7.305 -0.994 -1.279 H34 J1T 100 J1T H35 H35 H 0 1 N N N -3.403 0.164 15.708 9.222 -0.979 1.934 H35 J1T 101 J1T H36 H36 H 0 1 N N N -3.176 -1.828 17.843 8.207 -3.022 0.882 H36 J1T 102 J1T H37 H37 H 0 1 N N N -3.074 -0.133 18.429 8.725 -2.417 -0.710 H37 J1T 103 J1T H39 H39 H 0 1 N N N -4.359 1.384 17.965 10.816 -1.959 -1.200 H39 J1T 104 J1T H40 H40 H 0 1 N N N -6.037 1.148 17.369 11.783 -1.526 0.243 H40 J1T 105 J1T H41 H41 H 0 1 N N N -5.055 0.766 20.087 12.816 -3.241 -1.574 H41 J1T 106 J1T H42 H42 H 0 1 N N N -6.711 0.445 19.471 13.017 -3.596 0.175 H42 J1T 107 J1T H43 H43 H 0 1 N N N -6.084 -1.782 20.023 10.927 -4.721 -1.773 H43 J1T 108 J1T H44 H44 H 0 1 N N N -4.342 -1.474 19.711 11.920 -5.608 -0.574 H44 J1T 109 J1T H45 H45 H 0 1 N N N -6.609 -1.706 17.609 10.541 -4.989 1.203 H45 J1T 110 J1T H46 H46 H 0 1 N N N -5.098 -2.674 17.699 9.319 -4.749 -0.078 H46 J1T 111 J1T H47 H47 H 0 1 N N N -2.167 1.564 14.710 8.918 -0.602 -1.783 H47 J1T 112 J1T H48 H48 H 0 1 N N N 1.925 3.071 14.319 12.036 2.130 -4.421 H48 J1T 113 J1T H49 H49 H 0 1 N N N 1.596 4.799 14.684 10.805 3.064 -3.511 H49 J1T 114 J1T H50 H50 H 0 1 N N N 1.242 1.458 18.375 12.503 1.932 0.467 H50 J1T 115 J1T H51 H51 H 0 1 N N N -0.451 -0.871 20.540 11.896 2.336 2.433 H51 J1T 116 J1T H52 H52 H 0 1 N N N 0.629 0.449 19.977 12.044 1.131 3.734 H52 J1T 117 J1T H53 H53 H 0 1 N N N -1.132 0.749 20.168 13.001 0.954 2.244 H53 J1T 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 J1T O65 C64 SING N N 1 J1T O65 C66 SING N N 2 J1T C64 C63 SING N N 3 J1T C66 C67 SING N N 4 J1T C63 N62 SING N N 5 J1T C67 N62 SING N N 6 J1T N62 C61 SING N N 7 J1T C61 C52 SING N N 8 J1T C52 C51 SING N N 9 J1T C51 C53 SING N N 10 J1T C51 N50 SING N N 11 J1T C53 S54 SING N N 12 J1T S54 C55 SING N N 13 J1T N50 C40 SING N N 14 J1T F46 C44 SING N N 15 J1T F45 C44 SING N N 16 J1T C40 C39 DOUB Y N 17 J1T C40 C41 SING Y N 18 J1T C39 C38 SING Y N 19 J1T O48 S43 DOUB N N 20 J1T C44 S43 SING N N 21 J1T C44 F47 SING N N 22 J1T C55 C56 DOUB Y N 23 J1T C55 C60 SING Y N 24 J1T C56 C57 SING Y N 25 J1T S43 C41 SING N N 26 J1T S43 O49 DOUB N N 27 J1T C60 C59 DOUB Y N 28 J1T C41 C42 DOUB Y N 29 J1T C38 C37 DOUB Y N 30 J1T C57 C58 DOUB Y N 31 J1T C42 C37 SING Y N 32 J1T C37 S34 SING N N 33 J1T C59 C58 SING Y N 34 J1T O36 S34 DOUB N N 35 J1T O33 C31 DOUB N N 36 J1T S34 O35 DOUB N N 37 J1T S34 N32 SING N N 38 J1T C31 N32 SING N N 39 J1T C31 C5 SING N N 40 J1T C4 C5 DOUB Y N 41 J1T C4 C3 SING Y N 42 J1T C5 C6 SING Y N 43 J1T C3 C2 DOUB Y N 44 J1T C6 C1 DOUB Y N 45 J1T C2 C1 SING Y N 46 J1T C2 C7 SING N N 47 J1T C12 C7 DOUB Y N 48 J1T C12 C11 SING Y N 49 J1T C7 C8 SING Y N 50 J1T C11 C10 DOUB Y N 51 J1T O30 C29 SING N N 52 J1T O30 C26 SING N N 53 J1T C29 O28 SING N N 54 J1T C8 C9 DOUB Y N 55 J1T C10 C9 SING Y N 56 J1T C10 C13 SING N N 57 J1T C23 C26 DOUB Y N 58 J1T C23 C15 SING Y N 59 J1T C26 C27 SING Y N 60 J1T C13 C15 SING N N 61 J1T C13 C14 SING N N 62 J1T O28 C27 SING N N 63 J1T C15 C21 DOUB Y N 64 J1T C27 C22 DOUB Y N 65 J1T N16 C14 SING N N 66 J1T N16 C20 SING N N 67 J1T N16 C17 SING N N 68 J1T C21 C22 SING Y N 69 J1T C21 O24 SING N N 70 J1T C20 C19 SING N N 71 J1T C17 C18 SING N N 72 J1T O24 C25 SING N N 73 J1T C18 C19 SING N N 74 J1T C63 H1 SING N N 75 J1T C63 H2 SING N N 76 J1T C64 H3 SING N N 77 J1T C64 H4 SING N N 78 J1T C66 H5 SING N N 79 J1T C66 H6 SING N N 80 J1T C67 H7 SING N N 81 J1T C67 H8 SING N N 82 J1T C61 H10 SING N N 83 J1T C61 H11 SING N N 84 J1T C52 H12 SING N N 85 J1T C52 H13 SING N N 86 J1T C51 H14 SING N N 87 J1T C53 H15 SING N N 88 J1T C53 H16 SING N N 89 J1T C56 H17 SING N N 90 J1T C57 H18 SING N N 91 J1T C58 H19 SING N N 92 J1T C59 H20 SING N N 93 J1T C60 H21 SING N N 94 J1T N50 H22 SING N N 95 J1T C42 H23 SING N N 96 J1T C39 H24 SING N N 97 J1T C38 H25 SING N N 98 J1T N32 H26 SING N N 99 J1T C6 H27 SING N N 100 J1T C1 H28 SING N N 101 J1T C4 H29 SING N N 102 J1T C3 H30 SING N N 103 J1T C12 H31 SING N N 104 J1T C11 H32 SING N N 105 J1T C8 H33 SING N N 106 J1T C9 H34 SING N N 107 J1T C13 H35 SING N N 108 J1T C14 H36 SING N N 109 J1T C14 H37 SING N N 110 J1T C17 H39 SING N N 111 J1T C17 H40 SING N N 112 J1T C18 H41 SING N N 113 J1T C18 H42 SING N N 114 J1T C19 H43 SING N N 115 J1T C19 H44 SING N N 116 J1T C20 H45 SING N N 117 J1T C20 H46 SING N N 118 J1T C23 H47 SING N N 119 J1T C29 H48 SING N N 120 J1T C29 H49 SING N N 121 J1T C22 H50 SING N N 122 J1T C25 H51 SING N N 123 J1T C25 H52 SING N N 124 J1T C25 H53 SING N N 125 # # 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 J1T InChI InChI 1.03 "InChI=1S/C48H51F3N4O9S3/c1-61-43-29-45-44(63-32-64-45)28-40(43)41(30-55-20-5-6-21-55)35-13-9-33(10-14-35)34-11-15-36(16-12-34)47(56)53-67(59,60)39-17-18-42(46(27-39)66(57,58)48(49,50)51)52-37(19-22-54-23-25-62-26-24-54)31-65-38-7-3-2-4-8-38/h2-4,7-18,27-29,37,41,52H,5-6,19-26,30-32H2,1H3,(H,53,56)/t37-,41-/m1/s1" J1T InChIKey InChI 1.03 VYXUKAAOZUKPPQ-GXJHCLHJSA-N J1T SMILES_CANONICAL CACTVS 3.385 "COc1cc2OCOc2cc1[C@H](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[C@H](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F" J1T SMILES CACTVS 3.385 "COc1cc2OCOc2cc1[CH](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)N[S](=O)(=O)c6ccc(N[CH](CCN7CCOCC7)CSc8ccccc8)c(c6)[S](=O)(=O)C(F)(F)F" J1T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1[C@H](CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc(c(c6)S(=O)(=O)C(F)(F)F)N[C@H](CCN7CCOCC7)CSc8ccccc8)OCO2" J1T SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1C(CN3CCCC3)c4ccc(cc4)c5ccc(cc5)C(=O)NS(=O)(=O)c6ccc(c(c6)S(=O)(=O)C(F)(F)F)NC(CCN7CCOCC7)CSc8ccccc8)OCO2" # _pdbx_chem_comp_identifier.comp_id J1T _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 "4-[4-[(1~{R})-1-(6-methoxy-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-yl-ethyl]phenyl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J1T "Create component" 2019-01-11 EBI J1T "Initial release" 2019-06-12 RCSB ##