data_GVW # _chem_comp.id GVW _chem_comp.name "(2~{S})-~{N}-[(2~{S},3~{R})-1-[(4~{a}~{S},8~{a}~{S})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-2-yl]-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H56 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-11 _chem_comp.pdbx_modified_date 2019-01-25 _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 644.842 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GVW _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 6HVW _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 GVW C4 C1 C 0 1 N N S 64.945 -130.934 40.559 -4.802 3.018 -0.319 C4 GVW 1 GVW C5 C2 C 0 1 N N N 64.910 -132.350 41.107 -5.252 1.660 0.224 C5 GVW 2 GVW C6 C3 C 0 1 N N S 64.011 -132.571 42.262 -5.143 0.608 -0.882 C6 GVW 3 GVW C7 C4 C 0 1 N N N 63.639 -133.903 42.818 -5.593 -0.750 -0.339 C7 GVW 4 GVW C8 C5 C 0 1 N N S 63.564 -135.160 41.939 -4.603 -1.227 0.725 C8 GVW 5 GVW C10 C6 C 0 1 N N N 63.506 -137.855 42.335 -4.133 -2.996 2.426 C10 GVW 6 GVW C24 C7 C 0 1 N N S 61.026 -135.367 39.056 -0.854 -1.027 -0.014 C24 GVW 7 GVW C26 C8 C 0 1 N N N 60.799 -134.257 36.856 1.296 0.099 0.204 C26 GVW 8 GVW C53 C9 C 0 1 N N N 66.229 -130.820 39.814 -4.911 4.070 0.786 C53 GVW 9 GVW C52 C10 C 0 1 N N N 66.252 -129.446 39.129 -4.461 5.428 0.244 C52 GVW 10 GVW C51 C11 C 0 1 N N N 66.199 -128.341 40.207 -5.355 5.829 -0.932 C51 GVW 11 GVW C50 C12 C 0 1 N N N 64.916 -128.487 41.038 -5.246 4.777 -2.037 C50 GVW 12 GVW C3 C13 C 0 1 N N S 64.850 -129.868 41.678 -5.696 3.419 -1.494 C3 GVW 13 GVW C2 C14 C 0 1 N N N 63.534 -130.026 42.345 -5.587 2.367 -2.600 C2 GVW 14 GVW C1 C15 C 0 1 N N N 63.540 -131.394 43.069 -6.037 1.009 -2.057 C1 GVW 15 GVW C9 C16 C 0 1 N N R 63.475 -136.367 42.943 -5.100 -2.542 1.331 C9 GVW 16 GVW O21 O1 O 0 1 N N N 62.225 -136.217 43.623 -5.167 -3.541 0.311 O21 GVW 17 GVW C11 C17 C 0 1 N N N 64.504 -138.861 43.073 -4.134 -1.972 3.563 C11 GVW 18 GVW C12 C18 C 0 1 N N N 63.928 -137.943 40.839 -4.576 -4.357 2.965 C12 GVW 19 GVW O13 O2 O 0 1 N N N 62.148 -138.362 42.403 -2.815 -3.104 1.884 O13 GVW 20 GVW N22 N1 N 0 1 N N N 62.357 -135.157 41.087 -3.290 -1.438 0.111 N22 GVW 21 GVW C23 C19 C 0 1 N N N 62.395 -135.298 39.743 -2.189 -0.900 0.673 C23 GVW 22 GVW O49 O3 O 0 1 N N N 63.428 -135.414 39.078 -2.273 -0.313 1.731 O49 GVW 23 GVW C40 C20 C 0 1 N N N 60.388 -136.717 39.416 -0.501 -2.507 -0.173 C40 GVW 24 GVW C41 C21 C 0 1 Y N N 59.034 -136.780 39.079 0.773 -2.638 -0.968 C41 GVW 25 GVW C42 C22 C 0 1 Y N N 58.060 -136.711 40.079 1.993 -2.655 -0.317 C42 GVW 26 GVW C43 C23 C 0 1 Y N N 56.707 -136.791 39.755 3.162 -2.774 -1.043 C43 GVW 27 GVW C44 C24 C 0 1 Y N N 56.302 -136.956 38.419 3.112 -2.876 -2.426 C44 GVW 28 GVW O45 O4 O 0 1 N N N 54.992 -137.049 37.996 4.260 -2.994 -3.142 O45 GVW 29 GVW C46 C25 C 0 1 N N N 53.850 -137.048 38.881 4.132 -3.095 -4.562 C46 GVW 30 GVW C47 C26 C 0 1 Y N N 57.290 -137.031 37.429 1.886 -2.859 -3.076 C47 GVW 31 GVW C48 C27 C 0 1 Y N N 58.642 -136.949 37.750 0.719 -2.746 -2.345 C48 GVW 32 GVW N25 N2 N 0 1 N N N 61.270 -135.267 37.607 0.175 -0.364 0.792 N25 GVW 33 GVW O39 O5 O 0 1 N N N 60.081 -133.347 37.270 1.454 -0.033 -0.991 O39 GVW 34 GVW C27 C28 C 0 1 N N S 61.205 -134.302 35.382 2.354 0.781 1.033 C27 GVW 35 GVW C38 C29 C 0 1 N N N 62.391 -133.361 35.130 1.755 2.015 1.710 C38 GVW 36 GVW N28 N3 N 0 1 N N N 60.046 -133.898 34.568 3.464 1.189 0.168 N28 GVW 37 GVW C29 C30 C 0 1 N N N 59.235 -134.814 34.019 4.699 1.346 0.685 C29 GVW 38 GVW O37 O6 O 0 1 N N N 59.386 -136.035 34.125 4.891 1.149 1.866 O37 GVW 39 GVW C30 C31 C 0 1 N N N 58.048 -134.252 33.225 5.840 1.766 -0.205 C30 GVW 40 GVW N31 N4 N 0 1 N N N 56.931 -133.850 34.109 7.071 1.865 0.592 N31 GVW 41 GVW C32 C32 C 0 1 N N N 55.850 -133.371 33.257 7.488 0.544 1.084 C32 GVW 42 GVW C33 C33 C 0 1 N N N 54.662 -132.901 34.155 8.736 0.701 1.956 C33 GVW 43 GVW O34 O7 O 0 1 N N N 54.176 -133.950 35.028 9.763 1.345 1.197 O34 GVW 44 GVW C35 C34 C 0 1 N N N 55.266 -134.516 35.801 9.391 2.634 0.703 C35 GVW 45 GVW C36 C35 C 0 1 N N N 56.330 -134.951 34.848 8.149 2.497 -0.182 C36 GVW 46 GVW H1 H1 H 0 1 N N N 64.103 -130.795 39.865 -3.768 2.950 -0.656 H1 GVW 47 GVW H2 H2 H 0 1 N N N 64.587 -133.018 40.295 -4.615 1.375 1.061 H2 GVW 48 GVW H3 H3 H 0 1 N N N 65.931 -132.617 41.418 -6.286 1.728 0.560 H3 GVW 49 GVW H4 H4 H 0 1 N N N 63.116 -132.542 41.623 -4.109 0.540 -1.219 H4 GVW 50 GVW H5 H5 H 0 1 N N N 62.642 -133.782 43.267 -6.584 -0.654 0.104 H5 GVW 51 GVW H6 H6 H 0 1 N N N 64.373 -134.123 43.608 -5.628 -1.474 -1.154 H6 GVW 52 GVW H7 H7 H 0 1 N N N 64.476 -135.252 41.330 -4.521 -0.474 1.509 H7 GVW 53 GVW H8 H8 H 0 1 N N N 60.386 -134.543 39.405 -0.904 -0.558 -0.996 H8 GVW 54 GVW H9 H9 H 0 1 N N N 66.295 -131.616 39.058 -5.945 4.138 1.123 H9 GVW 55 GVW H10 H10 H 0 1 N N N 67.075 -130.905 40.511 -4.274 3.785 1.624 H10 GVW 56 GVW H11 H11 H 0 1 N N N 67.176 -129.343 38.542 -4.538 6.178 1.031 H11 GVW 57 GVW H12 H12 H 0 1 N N N 65.382 -129.352 38.463 -3.427 5.360 -0.093 H12 GVW 58 GVW H13 H13 H 0 1 N N N 67.074 -128.432 40.867 -6.389 5.897 -0.595 H13 GVW 59 GVW H14 H14 H 0 1 N N N 66.208 -127.355 39.720 -5.034 6.797 -1.318 H14 GVW 60 GVW H15 H15 H 0 1 N N N 64.907 -127.721 41.828 -5.883 5.063 -2.874 H15 GVW 61 GVW H16 H16 H 0 1 N N N 64.043 -128.349 40.383 -4.211 4.709 -2.374 H16 GVW 62 GVW H17 H17 H 0 1 N N N 65.674 -129.999 42.395 -6.730 3.487 -1.158 H17 GVW 63 GVW H18 H18 H 0 1 N N N 63.383 -129.216 43.074 -6.224 2.652 -3.437 H18 GVW 64 GVW H19 H19 H 0 1 N N N 62.728 -130.001 41.597 -4.552 2.299 -2.937 H19 GVW 65 GVW H20 H20 H 0 1 N N N 62.512 -131.603 43.399 -5.959 0.259 -2.845 H20 GVW 66 GVW H21 H21 H 0 1 N N N 64.196 -131.306 43.948 -7.071 1.077 -1.721 H21 GVW 67 GVW H22 H22 H 0 1 N N N 64.306 -136.280 43.658 -6.091 -2.393 1.759 H22 GVW 68 GVW H23 H23 H 0 1 N N N 62.117 -136.925 44.247 -4.318 -3.725 -0.115 H23 GVW 69 GVW H24 H24 H 0 1 N N N 64.285 -138.871 44.151 -3.914 -0.983 3.162 H24 GVW 70 GVW H25 H25 H 0 1 N N N 64.374 -139.873 42.663 -5.114 -1.961 4.042 H25 GVW 71 GVW H26 H26 H 0 1 N N N 65.541 -138.531 42.913 -3.375 -2.243 4.297 H26 GVW 72 GVW H27 H27 H 0 1 N N N 64.956 -137.569 40.725 -3.888 -4.681 3.746 H27 GVW 73 GVW H28 H28 H 0 1 N N N 63.879 -138.990 40.505 -5.581 -4.275 3.379 H28 GVW 74 GVW H29 H29 H 0 1 N N N 63.246 -137.332 40.229 -4.576 -5.087 2.155 H29 GVW 75 GVW H30 H30 H 0 1 N N N 61.842 -138.329 43.302 -2.740 -3.737 1.157 H30 GVW 76 GVW H31 H31 H 0 1 N N N 61.466 -135.045 41.527 -3.212 -1.965 -0.700 H31 GVW 77 GVW H32 H32 H 0 1 N N N 60.922 -137.514 38.877 -0.363 -2.956 0.811 H32 GVW 78 GVW H33 H33 H 0 1 N N N 60.489 -136.876 40.500 -1.309 -3.019 -0.696 H33 GVW 79 GVW H34 H34 H 0 1 N N N 58.358 -136.595 41.111 2.032 -2.575 0.759 H34 GVW 80 GVW H35 H35 H 0 1 N N N 55.964 -136.726 40.536 4.115 -2.787 -0.535 H35 GVW 81 GVW H36 H36 H 0 1 N N N 52.927 -137.133 38.289 5.122 -3.184 -5.010 H36 GVW 82 GVW H37 H37 H 0 1 N N N 53.922 -137.900 39.573 3.540 -3.976 -4.811 H37 GVW 83 GVW H38 H38 H 0 1 N N N 53.832 -136.110 39.455 3.637 -2.204 -4.946 H38 GVW 84 GVW H39 H39 H 0 1 N N N 56.997 -137.155 36.397 1.844 -2.943 -4.152 H39 GVW 85 GVW H40 H40 H 0 1 N N N 59.387 -137.016 36.971 -0.235 -2.733 -2.851 H40 GVW 86 GVW H41 H41 H 0 1 N N N 61.810 -135.982 37.163 0.049 -0.259 1.748 H41 GVW 87 GVW H42 H42 H 0 1 N N N 61.502 -135.329 35.123 2.721 0.091 1.793 H42 GVW 88 GVW H43 H43 H 0 1 N N N 63.247 -133.676 35.745 1.388 2.705 0.950 H43 GVW 89 GVW H44 H44 H 0 1 N N N 62.670 -133.399 34.067 0.929 1.711 2.354 H44 GVW 90 GVW H45 H45 H 0 1 N N N 62.106 -132.333 35.398 2.520 2.508 2.310 H45 GVW 91 GVW H46 H46 H 0 1 N N N 59.861 -132.926 34.423 3.310 1.347 -0.776 H46 GVW 92 GVW H47 H47 H 0 1 N N N 58.385 -133.373 32.656 5.977 1.026 -0.994 H47 GVW 93 GVW H48 H48 H 0 1 N N N 57.689 -135.024 32.528 5.616 2.735 -0.650 H48 GVW 94 GVW H50 H50 H 0 1 N N N 56.207 -132.528 32.648 6.683 0.106 1.676 H50 GVW 95 GVW H51 H51 H 0 1 N N N 55.514 -134.184 32.597 7.714 -0.105 0.238 H51 GVW 96 GVW H52 H52 H 0 1 N N N 55.000 -132.056 34.773 8.496 1.306 2.830 H52 GVW 97 GVW H53 H53 H 0 1 N N N 53.837 -132.573 33.505 9.082 -0.281 2.277 H53 GVW 98 GVW H54 H54 H 0 1 N N N 54.905 -135.380 36.378 9.170 3.296 1.540 H54 GVW 99 GVW H55 H55 H 0 1 N N N 55.668 -133.758 36.489 10.212 3.050 0.117 H55 GVW 100 GVW H56 H56 H 0 1 N N N 55.886 -135.653 34.127 8.386 1.879 -1.048 H56 GVW 101 GVW H57 H57 H 0 1 N N N 57.121 -135.461 35.418 7.829 3.484 -0.515 H57 GVW 102 # 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 GVW C30 C29 SING N N 1 GVW C30 N31 SING N N 2 GVW C32 N31 SING N N 3 GVW C32 C33 SING N N 4 GVW C29 O37 DOUB N N 5 GVW C29 N28 SING N N 6 GVW N31 C36 SING N N 7 GVW C33 O34 SING N N 8 GVW N28 C27 SING N N 9 GVW C36 C35 SING N N 10 GVW O34 C35 SING N N 11 GVW C38 C27 SING N N 12 GVW C27 C26 SING N N 13 GVW C26 O39 DOUB N N 14 GVW C26 N25 SING N N 15 GVW C47 C48 DOUB Y N 16 GVW C47 C44 SING Y N 17 GVW N25 C24 SING N N 18 GVW C48 C41 SING Y N 19 GVW O45 C44 SING N N 20 GVW O45 C46 SING N N 21 GVW C44 C43 DOUB Y N 22 GVW C24 C40 SING N N 23 GVW C24 C23 SING N N 24 GVW O49 C23 DOUB N N 25 GVW C41 C40 SING N N 26 GVW C41 C42 DOUB Y N 27 GVW C52 C53 SING N N 28 GVW C52 C51 SING N N 29 GVW C23 N22 SING N N 30 GVW C43 C42 SING Y N 31 GVW C53 C4 SING N N 32 GVW C51 C50 SING N N 33 GVW C4 C5 SING N N 34 GVW C4 C3 SING N N 35 GVW C12 C10 SING N N 36 GVW C50 C3 SING N N 37 GVW N22 C8 SING N N 38 GVW C5 C6 SING N N 39 GVW C3 C2 SING N N 40 GVW C8 C7 SING N N 41 GVW C8 C9 SING N N 42 GVW C6 C7 SING N N 43 GVW C6 C1 SING N N 44 GVW C10 O13 SING N N 45 GVW C10 C9 SING N N 46 GVW C10 C11 SING N N 47 GVW C2 C1 SING N N 48 GVW C9 O21 SING N N 49 GVW C4 H1 SING N N 50 GVW C5 H2 SING N N 51 GVW C5 H3 SING N N 52 GVW C6 H4 SING N N 53 GVW C7 H5 SING N N 54 GVW C7 H6 SING N N 55 GVW C8 H7 SING N N 56 GVW C24 H8 SING N N 57 GVW C53 H9 SING N N 58 GVW C53 H10 SING N N 59 GVW C52 H11 SING N N 60 GVW C52 H12 SING N N 61 GVW C51 H13 SING N N 62 GVW C51 H14 SING N N 63 GVW C50 H15 SING N N 64 GVW C50 H16 SING N N 65 GVW C3 H17 SING N N 66 GVW C2 H18 SING N N 67 GVW C2 H19 SING N N 68 GVW C1 H20 SING N N 69 GVW C1 H21 SING N N 70 GVW C9 H22 SING N N 71 GVW O21 H23 SING N N 72 GVW C11 H24 SING N N 73 GVW C11 H25 SING N N 74 GVW C11 H26 SING N N 75 GVW C12 H27 SING N N 76 GVW C12 H28 SING N N 77 GVW C12 H29 SING N N 78 GVW O13 H30 SING N N 79 GVW N22 H31 SING N N 80 GVW C40 H32 SING N N 81 GVW C40 H33 SING N N 82 GVW C42 H34 SING N N 83 GVW C43 H35 SING N N 84 GVW C46 H36 SING N N 85 GVW C46 H37 SING N N 86 GVW C46 H38 SING N N 87 GVW C47 H39 SING N N 88 GVW C48 H40 SING N N 89 GVW N25 H41 SING N N 90 GVW C27 H42 SING N N 91 GVW C38 H43 SING N N 92 GVW C38 H44 SING N N 93 GVW C38 H45 SING N N 94 GVW N28 H46 SING N N 95 GVW C30 H47 SING N N 96 GVW C30 H48 SING N N 97 GVW C32 H50 SING N N 98 GVW C32 H51 SING N N 99 GVW C33 H52 SING N N 100 GVW C33 H53 SING N N 101 GVW C35 H54 SING N N 102 GVW C35 H55 SING N N 103 GVW C36 H56 SING N N 104 GVW C36 H57 SING N N 105 # 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 GVW InChI InChI 1.03 ;InChI=1S/C35H56N4O7/c1-23(36-31(40)22-39-15-17-46-18-16-39)33(42)38-30(20-24-10-13-28(45-4)14-11-24)34(43)37-29(32(41)35(2,3)44)21-25-9-12-26-7-5-6-8-27(26)19-25/h10-11,13-14,23,25-27,29-30,32,41,44H,5-9,12,15-22H2,1-4H3,(H,36,40)(H,37,43)(H,38,42)/t23-,25-,26-,27-,29-,30-,32+/m0/s1 ; GVW InChIKey InChI 1.03 QCNGAIZJUVCKLV-HUNVPQJGSA-N GVW SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]3CC[C@@H]4CCCC[C@H]4C3)[C@@H](O)C(C)(C)O)cc1" GVW SMILES CACTVS 3.385 "COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](C[CH]3CC[CH]4CCCC[CH]4C3)[CH](O)C(C)(C)O)cc1" GVW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](CC2CC[C@@H]3CCCC[C@H]3C2)[C@H](C(C)(C)O)O)NC(=O)CN4CCOCC4" GVW SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CC2CCC3CCCCC3C2)C(C(C)(C)O)O)NC(=O)CN4CCOCC4" # 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 GVW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-[(2~{S},3~{R})-1-[(4~{a}~{S},8~{a}~{S})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-2-yl]-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GVW "Create component" 2018-10-11 EBI GVW "Initial release" 2019-01-30 RCSB #