data_3EO # _chem_comp.id 3EO _chem_comp.name "(4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[(1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H46 N6 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-01 _chem_comp.pdbx_modified_date 2014-09-05 _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 750.927 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3EO _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 4TYD _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 3EO C1 C1 C 0 1 N N N 62.950 -15.997 34.149 0.836 1.449 -2.049 C1 3EO 1 3EO C2 C2 C 0 1 N N S 63.318 -17.086 33.130 -0.536 1.988 -2.458 C2 3EO 2 3EO C3 C3 C 0 1 N N N 64.390 -16.620 32.141 -0.742 3.468 -2.098 C3 3EO 3 3EO C4 C4 C 0 1 N N S 63.462 -17.224 31.107 -1.823 3.039 -1.100 C4 3EO 4 3EO C6 C5 C 0 1 N N N 64.032 -18.523 30.500 -3.206 3.527 -1.455 C6 3EO 5 3EO C7 C6 C 0 1 N N N 61.681 -18.608 32.130 -2.227 0.516 -1.142 C7 3EO 6 3EO C11 C7 C 0 1 N N N 64.792 -20.017 28.588 -5.598 3.476 -1.170 C11 3EO 7 3EO C12 C8 C 0 1 N N N 63.807 -20.868 27.765 -6.592 2.468 -0.592 C12 3EO 8 3EO C15 C9 C 0 1 N N N 61.698 -23.005 30.144 -6.168 -1.190 -0.695 C15 3EO 9 3EO C16 C10 C 0 1 N N N 61.134 -22.792 31.357 -5.609 -2.157 -1.392 C16 3EO 10 3EO C19 C11 C 0 1 N N R 60.855 -20.719 33.133 -3.067 -1.682 -1.453 C19 3EO 11 3EO C21 C12 C 0 1 N N N 61.437 -21.930 33.908 -3.289 -2.901 -2.348 C21 3EO 12 3EO O28 O1 O 0 1 N N N 56.803 -20.178 31.386 -2.599 -1.529 2.875 O28 3EO 13 3EO C30 C13 C 0 1 N N N 55.857 -17.337 33.955 -3.451 -4.664 3.793 C30 3EO 14 3EO C31 C14 C 0 1 N N N 54.838 -17.948 32.926 -2.597 -5.448 2.795 C31 3EO 15 3EO C33 C15 C 0 1 Y N N 64.124 -14.916 36.107 2.440 1.683 -0.314 C33 3EO 16 3EO C34 C16 C 0 1 Y N N 65.211 -14.962 36.982 2.920 2.231 0.899 C34 3EO 17 3EO C35 C17 C 0 1 Y N N 63.278 -13.810 36.151 3.228 0.756 -0.966 C35 3EO 18 3EO C36 C18 C 0 1 Y N N 65.440 -13.917 37.877 4.180 1.810 1.394 C36 3EO 19 3EO C37 C19 C 0 1 Y N N 63.516 -12.776 37.042 4.463 0.387 -0.417 C37 3EO 20 3EO C39 C20 C 0 1 Y N N 66.090 -16.039 36.977 2.171 3.178 1.612 C39 3EO 21 3EO C40 C21 C 0 1 Y N N 67.169 -16.090 37.847 2.657 3.689 2.776 C40 3EO 22 3EO S25 S1 S 0 1 N N N 57.065 -19.571 32.659 -2.032 -2.689 2.282 S25 3EO 23 3EO O27 O2 O 0 1 N N N 56.506 -20.367 33.707 -0.709 -3.101 2.596 O27 3EO 24 3EO C26 C22 C 0 1 N N N 56.342 -17.925 32.682 -3.180 -4.089 2.401 C26 3EO 25 3EO C29 C23 C 0 1 N N N 56.733 -17.044 31.494 -4.338 -4.081 1.402 C29 3EO 26 3EO N23 N1 N 0 1 N N N 58.668 -19.490 32.903 -1.977 -2.336 0.665 N23 3EO 27 3EO C22 C24 C 0 1 N N N 59.347 -20.685 32.892 -3.081 -1.887 0.036 C22 3EO 28 3EO O24 O3 O 0 1 N N N 58.724 -21.714 32.726 -4.086 -1.647 0.671 O24 3EO 29 3EO C20 C25 C 0 1 N N S 61.620 -21.778 32.398 -4.385 -1.846 -2.216 C20 3EO 30 3EO C14 C26 C 0 1 N N N 62.917 -22.275 29.625 -5.568 0.192 -0.732 C14 3EO 31 3EO C13 C27 C 0 1 N N N 62.548 -21.241 28.554 -6.542 1.166 -1.396 C13 3EO 32 3EO N9 N2 N 0 1 N N N 64.228 -18.758 29.130 -4.249 3.167 -0.650 N9 3EO 33 3EO C10 C28 C 0 1 N N N 63.930 -17.790 28.063 -4.044 2.517 0.647 C10 3EO 34 3EO O8 O4 O 0 1 N N N 64.322 -19.405 31.290 -3.387 4.222 -2.432 O8 3EO 35 3EO N18 N3 N 0 1 N N N 61.526 -19.399 33.273 -2.184 -0.597 -1.939 N18 3EO 36 3EO O17 O5 O 0 1 N N N 61.253 -19.029 31.075 -2.835 0.481 -0.090 O17 3EO 37 3EO N5 N4 N 0 1 N N N 62.333 -17.379 32.044 -1.603 1.645 -1.511 N5 3EO 38 3EO O32 O6 O 0 1 N N N 63.915 -15.955 35.220 1.238 2.055 -0.819 O32 3EO 39 3EO C43 C29 C 0 1 Y N N 62.627 -11.614 37.086 5.299 -0.607 -1.122 C43 3EO 40 3EO N45 N5 N 0 1 Y N N 61.870 -11.116 36.091 6.463 -1.035 -0.723 N45 3EO 41 3EO C47 C30 C 0 1 Y N N 61.163 -10.029 36.502 7.064 -1.922 -1.478 C47 3EO 42 3EO C48 C31 C 0 1 N N N 59.998 -9.441 35.707 8.412 -2.494 -1.123 C48 3EO 43 3EO C50 C32 C 0 1 N N N 59.453 -10.390 34.632 8.225 -3.815 -0.374 C50 3EO 44 3EO C49 C33 C 0 1 N N N 60.306 -8.060 35.106 9.214 -2.742 -2.402 C49 3EO 45 3EO C46 C34 C 0 1 Y N N 61.417 -9.675 37.812 6.405 -2.289 -2.585 C46 3EO 46 3EO S44 S2 S 0 1 Y N N 62.447 -10.732 38.400 4.879 -1.408 -2.634 S44 3EO 47 3EO N38 N6 N 0 1 Y N N 64.595 -12.830 37.909 4.898 0.909 0.718 N38 3EO 48 3EO C41 C35 C 0 1 Y N N 66.519 -13.962 38.741 4.657 2.354 2.599 C41 3EO 49 3EO C42 C36 C 0 1 Y N N 67.390 -15.049 38.730 3.898 3.282 3.274 C42 3EO 50 3EO O51 O7 O 0 1 N N N 68.456 -15.103 39.589 4.360 3.809 4.438 O51 3EO 51 3EO C52 C37 C 0 1 N N N 69.328 -14.013 39.872 3.527 4.767 5.092 C52 3EO 52 3EO H1 H1 H 0 1 N N N 62.930 -15.021 33.643 0.778 0.368 -1.920 H1 3EO 53 3EO H2 H2 H 0 1 N N N 61.956 -16.214 34.567 1.564 1.684 -2.825 H2 3EO 54 3EO H3 H3 H 0 1 N N N 63.634 -18.007 33.642 -0.787 1.757 -3.494 H3 3EO 55 3EO H4 H4 H 0 1 N N N 64.529 -15.531 32.073 0.128 3.922 -1.624 H4 3EO 56 3EO H5 H5 H 0 1 N N N 65.370 -17.110 32.240 -1.129 4.064 -2.924 H5 3EO 57 3EO H6 H6 H 0 1 N N N 63.231 -16.497 30.314 -1.564 3.218 -0.061 H6 3EO 58 3EO H7 H7 H 0 1 N N N 65.145 -20.625 29.434 -5.596 3.404 -2.258 H7 3EO 59 3EO H8 H8 H 0 1 N N N 65.644 -19.759 27.941 -5.884 4.484 -0.870 H8 3EO 60 3EO H9 H9 H 0 1 N N N 63.508 -20.297 26.874 -6.334 2.261 0.447 H9 3EO 61 3EO H10 H10 H 0 1 N N N 64.315 -21.793 27.454 -7.598 2.884 -0.638 H10 3EO 62 3EO H11 H11 H 0 1 N N N 61.246 -23.747 29.503 -7.045 -1.393 -0.099 H11 3EO 63 3EO H12 H12 H 0 1 N N N 60.269 -23.387 31.612 -6.020 -3.154 -1.368 H12 3EO 64 3EO H13 H13 H 0 1 N N N 62.292 -21.795 34.587 -2.741 -2.942 -3.289 H13 3EO 65 3EO H14 H14 H 0 1 N N N 60.768 -22.705 34.311 -3.454 -3.861 -1.858 H14 3EO 66 3EO H15 H15 H 0 1 N N N 55.898 -16.249 34.110 -4.456 -5.035 3.997 H15 3EO 67 3EO H16 H16 H 0 1 N N N 56.052 -17.850 34.908 -2.941 -4.200 4.637 H16 3EO 68 3EO H17 H17 H 0 1 N N N 54.323 -18.895 33.146 -1.525 -5.501 2.983 H17 3EO 69 3EO H18 H18 H 0 1 N N N 54.169 -17.293 32.348 -3.039 -6.336 2.343 H18 3EO 70 3EO H19 H19 H 0 1 N N N 62.429 -13.758 35.485 2.894 0.316 -1.894 H19 3EO 71 3EO H20 H20 H 0 1 N N N 65.930 -16.851 36.283 1.211 3.501 1.238 H20 3EO 72 3EO H21 H21 H 0 1 N N N 67.835 -16.940 37.835 2.076 4.418 3.322 H21 3EO 73 3EO H22 H22 H 0 1 N N N 57.062 -17.679 30.658 -5.159 -3.487 1.803 H22 3EO 74 3EO H23 H23 H 0 1 N N N 55.865 -16.446 31.180 -4.002 -3.647 0.460 H23 3EO 75 3EO H24 H24 H 0 1 N N N 57.553 -16.373 31.789 -4.678 -5.102 1.230 H24 3EO 76 3EO H25 H25 H 0 1 N N N 59.136 -18.619 33.053 -1.151 -2.453 0.171 H25 3EO 77 3EO H26 H26 H 0 1 N N N 62.640 -21.439 32.162 -4.558 -1.195 -3.077 H26 3EO 78 3EO H27 H27 H 0 1 N N N 63.407 -21.759 30.464 -5.363 0.525 0.286 H27 3EO 79 3EO H28 H28 H 0 1 N N N 63.612 -23.008 29.188 -4.637 0.168 -1.298 H28 3EO 80 3EO H29 H29 H 0 1 N N N 62.135 -20.342 29.036 -7.536 0.720 -1.428 H29 3EO 81 3EO H30 H30 H 0 1 N N N 61.798 -21.668 27.872 -6.207 1.379 -2.411 H30 3EO 82 3EO H31 H31 H 0 1 N N N 64.177 -18.232 27.087 -2.978 2.487 0.874 H31 3EO 83 3EO H32 H32 H 0 1 N N N 62.861 -17.533 28.089 -4.565 3.079 1.422 H32 3EO 84 3EO H33 H33 H 0 1 N N N 64.529 -16.880 28.216 -4.436 1.500 0.609 H33 3EO 85 3EO H34 H34 H 0 1 N N N 61.858 -19.085 34.162 -1.635 -0.667 -2.735 H34 3EO 86 3EO H38 H38 H 0 1 N N N 59.180 -9.288 36.426 8.950 -1.790 -0.488 H38 3EO 87 3EO H39 H39 H 0 1 N N N 58.621 -9.905 34.101 7.687 -4.519 -1.009 H39 3EO 88 3EO H40 H40 H 0 1 N N N 60.253 -10.631 33.916 9.200 -4.229 -0.117 H40 3EO 89 3EO H41 H41 H 0 1 N N N 59.095 -11.315 35.107 7.653 -3.639 0.537 H41 3EO 90 3EO H42 H42 H 0 1 N N N 59.429 -7.698 34.550 9.348 -1.801 -2.935 H42 3EO 91 3EO H43 H43 H 0 1 N N N 60.545 -7.353 35.914 10.189 -3.155 -2.145 H43 3EO 92 3EO H44 H44 H 0 1 N N N 61.165 -8.141 34.424 8.677 -3.446 -3.037 H44 3EO 93 3EO H45 H45 H 0 1 N N N 60.993 -8.834 38.340 6.747 -3.004 -3.318 H45 3EO 94 3EO H47 H47 H 0 1 N N N 66.688 -13.148 39.430 5.614 2.045 2.992 H47 3EO 95 3EO H48 H48 H 0 1 N N N 70.094 -14.333 40.593 2.569 4.308 5.338 H48 3EO 96 3EO H49 H49 H 0 1 N N N 69.815 -13.682 38.943 4.013 5.107 6.007 H49 3EO 97 3EO H50 H50 H 0 1 N N N 68.748 -13.181 40.298 3.363 5.618 4.431 H50 3EO 98 # 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 3EO C1 C2 SING N N 1 3EO C1 O32 SING N N 2 3EO C2 C3 SING N N 3 3EO C2 N5 SING N N 4 3EO C3 C4 SING N N 5 3EO C4 C6 SING N N 6 3EO C4 N5 SING N N 7 3EO C6 N9 SING N N 8 3EO C6 O8 DOUB N N 9 3EO C7 N18 SING N N 10 3EO C7 O17 DOUB N N 11 3EO C7 N5 SING N N 12 3EO C11 C12 SING N N 13 3EO C11 N9 SING N N 14 3EO C12 C13 SING N N 15 3EO C15 C16 DOUB N Z 16 3EO C15 C14 SING N N 17 3EO C16 C20 SING N N 18 3EO C19 C21 SING N N 19 3EO C19 C22 SING N N 20 3EO C19 C20 SING N N 21 3EO C19 N18 SING N N 22 3EO C21 C20 SING N N 23 3EO O28 S25 DOUB N N 24 3EO C30 C31 SING N N 25 3EO C30 C26 SING N N 26 3EO C31 C26 SING N N 27 3EO C33 C34 DOUB Y N 28 3EO C33 C35 SING Y N 29 3EO C33 O32 SING N N 30 3EO C34 C36 SING Y N 31 3EO C34 C39 SING Y N 32 3EO C35 C37 DOUB Y N 33 3EO C36 N38 DOUB Y N 34 3EO C36 C41 SING Y N 35 3EO C37 C43 SING N N 36 3EO C37 N38 SING Y N 37 3EO C39 C40 DOUB Y N 38 3EO C40 C42 SING Y N 39 3EO S25 O27 DOUB N N 40 3EO S25 C26 SING N N 41 3EO S25 N23 SING N N 42 3EO C26 C29 SING N N 43 3EO N23 C22 SING N N 44 3EO C22 O24 DOUB N N 45 3EO C14 C13 SING N N 46 3EO N9 C10 SING N N 47 3EO C43 N45 DOUB Y N 48 3EO C43 S44 SING Y N 49 3EO N45 C47 SING Y N 50 3EO C47 C48 SING N N 51 3EO C47 C46 DOUB Y N 52 3EO C48 C50 SING N N 53 3EO C48 C49 SING N N 54 3EO C46 S44 SING Y N 55 3EO C41 C42 DOUB Y N 56 3EO C42 O51 SING N N 57 3EO O51 C52 SING N N 58 3EO C1 H1 SING N N 59 3EO C1 H2 SING N N 60 3EO C2 H3 SING N N 61 3EO C3 H4 SING N N 62 3EO C3 H5 SING N N 63 3EO C4 H6 SING N N 64 3EO C11 H7 SING N N 65 3EO C11 H8 SING N N 66 3EO C12 H9 SING N N 67 3EO C12 H10 SING N N 68 3EO C15 H11 SING N N 69 3EO C16 H12 SING N N 70 3EO C21 H13 SING N N 71 3EO C21 H14 SING N N 72 3EO C30 H15 SING N N 73 3EO C30 H16 SING N N 74 3EO C31 H17 SING N N 75 3EO C31 H18 SING N N 76 3EO C35 H19 SING N N 77 3EO C39 H20 SING N N 78 3EO C40 H21 SING N N 79 3EO C29 H22 SING N N 80 3EO C29 H23 SING N N 81 3EO C29 H24 SING N N 82 3EO N23 H25 SING N N 83 3EO C20 H26 SING N N 84 3EO C14 H27 SING N N 85 3EO C14 H28 SING N N 86 3EO C13 H29 SING N N 87 3EO C13 H30 SING N N 88 3EO C10 H31 SING N N 89 3EO C10 H32 SING N N 90 3EO C10 H33 SING N N 91 3EO N18 H34 SING N N 92 3EO C48 H38 SING N N 93 3EO C50 H39 SING N N 94 3EO C50 H40 SING N N 95 3EO C50 H41 SING N N 96 3EO C49 H42 SING N N 97 3EO C49 H43 SING N N 98 3EO C49 H44 SING N N 99 3EO C46 H45 SING N N 100 3EO C41 H47 SING N N 101 3EO C52 H48 SING N N 102 3EO C52 H49 SING N N 103 3EO C52 H50 SING N N 104 # 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 3EO SMILES ACDLabs 12.01 "O=S(=O)(NC(=O)C12NC(=O)N3C(C(=O)N(C)CCCCC=CC2C1)CC3COc5cc(nc4cc(OC)ccc45)c6nc(cs6)C(C)C)C7(C)CC7" 3EO InChI InChI 1.03 ;InChI=1S/C37H46N6O7S2/c1-22(2)29-21-51-32(39-29)28-18-31(26-12-11-25(49-5)17-27(26)38-28)50-20-24-16-30-33(44)42(4)15-9-7-6-8-10-23-19-37(23,40-35(46)43(24)30)34(45)41-52(47,48)36(3)13-14-36/h8,10-12,17-18,21-24,30H,6-7,9,13-16,19-20H2,1-5H3,(H,40,46)(H,41,45)/b10-8-/t23-,24+,30+,37-/m1/s1 ; 3EO InChIKey InChI 1.03 DGCPGLRWAMIHKS-GYSPVFRISA-N 3EO SMILES_CANONICAL CACTVS 3.385 "COc1ccc2c(OC[C@@H]3C[C@@H]4N3C(=O)N[C@@]5(C[C@H]5\C=C/CCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1)c7scc(n7)C(C)C" 3EO SMILES CACTVS 3.385 "COc1ccc2c(OC[CH]3C[CH]4N3C(=O)N[C]5(C[CH]5C=CCCCCN(C)C4=O)C(=O)N[S](=O)(=O)C6(C)CC6)cc(nc2c1)c7scc(n7)C(C)C" 3EO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)c1csc(n1)c2cc(c3ccc(cc3n2)OC)OC[C@@H]4C[C@@H]5N4C(=O)N[C@@]6(C[C@H]6/C=C\CCCCN(C5=O)C)C(=O)NS(=O)(=O)C7(CC7)C" 3EO SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)c1csc(n1)c2cc(c3ccc(cc3n2)OC)OCC4CC5N4C(=O)NC6(CC6C=CCCCCN(C5=O)C)C(=O)NS(=O)(=O)C7(CC7)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 3EO "SYSTEMATIC NAME" ACDLabs 12.01 "(4R,6S,7Z,15S,17S)-17-[({7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)methyl]-13-methyl-N-[(1-methylcyclopropyl)sulfonyl]-2,14-dioxo-1,3,13-triazatricyclo[13.2.0.0~4,6~]heptadec-7-ene-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3EO "Create component" 2014-08-01 EBI 3EO "Initial release" 2014-09-10 RCSB 3EO "Modify descriptor" 2014-09-05 RCSB #