data_GW2 # _chem_comp.id GW2 _chem_comp.name "(2~{S})-~{N}-[(2~{S},3~{S},4~{R})-1-[(1~{S},4~{a}~{S},8~{a}~{R})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-1-yl]-4-methyl-3,5-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 GW2 _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 6HVZ _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 GW2 C4 C1 C 0 1 N N R 64.663 -131.830 42.611 6.265 1.749 -0.808 C4 GW2 1 GW2 C5 C2 C 0 1 N N S 64.323 -133.077 41.858 5.137 0.722 -0.918 C5 GW2 2 GW2 C6 C3 C 0 1 N N N 65.424 -133.399 40.937 5.182 0.059 -2.297 C6 GW2 3 GW2 C7 C4 C 0 1 N N N 64.136 -134.206 42.852 5.310 -0.344 0.166 C7 GW2 4 GW2 C8 C5 C 0 1 N N S 64.009 -135.616 42.279 4.116 -1.301 0.136 C8 GW2 5 GW2 C10 C6 C 0 1 N N R 64.085 -138.050 43.277 5.544 -3.258 0.746 C10 GW2 6 GW2 C24 C7 C 0 1 N N S 61.507 -135.912 39.458 0.440 -0.259 0.380 C24 GW2 7 GW2 C26 C8 C 0 1 N N N 61.096 -134.876 37.291 -1.841 -0.256 -0.477 C26 GW2 8 GW2 C53 C9 C 0 1 N N N 63.581 -131.482 43.553 6.219 2.411 0.571 C53 GW2 9 GW2 C52 C10 C 0 1 N N N 63.988 -130.229 44.272 7.348 3.438 0.681 C52 GW2 10 GW2 C51 C11 C 0 1 N N N 64.191 -129.126 43.317 7.174 4.504 -0.403 C51 GW2 11 GW2 C50 C12 C 0 1 N N N 65.252 -129.502 42.365 7.220 3.842 -1.782 C50 GW2 12 GW2 C3 C13 C 0 1 N N S 64.843 -130.712 41.645 6.092 2.815 -1.892 C3 GW2 13 GW2 C2 C14 C 0 1 N N N 65.919 -131.053 40.713 6.138 2.153 -3.270 C2 GW2 14 GW2 C1 C15 C 0 1 N N N 65.598 -132.285 39.973 5.009 1.125 -3.380 C1 GW2 15 GW2 C9 C16 C 0 1 N N S 63.930 -136.577 43.486 4.332 -2.419 1.158 C9 GW2 16 GW2 O21 O1 O 0 1 N N N 62.698 -136.351 43.996 3.171 -3.250 1.207 O21 GW2 17 GW2 C11 C17 C 0 1 N N N 65.342 -138.282 42.474 5.241 -3.980 -0.569 C11 GW2 18 GW2 C12 C18 C 0 1 N N N 63.008 -138.569 42.348 5.845 -4.288 1.836 C12 GW2 19 GW2 O13 O2 O 0 1 N N N 63.147 -139.945 42.160 7.029 -5.011 1.494 O13 GW2 20 GW2 N22 N1 N 0 1 N N N 62.819 -135.660 41.441 2.893 -0.565 0.469 N22 GW2 21 GW2 C23 C19 C 0 1 N N N 62.858 -135.914 40.138 1.698 -1.015 0.038 C23 GW2 22 GW2 O49 O3 O 0 1 N N N 63.880 -136.153 39.522 1.635 -2.028 -0.626 O49 GW2 23 GW2 C40 C20 C 0 1 N N N 60.848 -137.251 39.698 0.283 -0.192 1.900 C40 GW2 24 GW2 C41 C21 C 0 1 Y N N 59.586 -137.248 39.193 -0.906 0.668 2.245 C41 GW2 25 GW2 C48 C22 C 0 1 Y N N 59.328 -137.550 37.888 -0.744 2.029 2.428 C48 GW2 26 GW2 C47 C23 C 0 1 Y N N 58.023 -137.526 37.434 -1.832 2.818 2.744 C47 GW2 27 GW2 C44 C24 C 0 1 Y N N 56.974 -137.220 38.275 -3.089 2.245 2.878 C44 GW2 28 GW2 O45 O4 O 0 1 N N N 55.713 -137.220 37.794 -4.161 3.020 3.188 O45 GW2 29 GW2 C46 C25 C 0 1 N N N 54.745 -136.896 38.759 -5.424 2.362 3.310 C46 GW2 30 GW2 C43 C26 C 0 1 Y N N 57.246 -136.921 39.589 -3.248 0.879 2.693 C43 GW2 31 GW2 C42 C27 C 0 1 Y N N 58.547 -136.941 40.034 -2.158 0.095 2.372 C42 GW2 32 GW2 N25 N2 N 0 1 N N N 61.750 -135.741 38.034 -0.716 -0.946 -0.201 N25 GW2 33 GW2 O39 O5 O 0 1 N N N 60.201 -134.169 37.710 -1.896 0.933 -0.245 O39 GW2 34 GW2 C27 C28 C 0 1 N N S 61.524 -134.881 35.842 -3.030 -0.963 -1.074 C27 GW2 35 GW2 C38 C29 C 0 1 N N N 62.734 -133.982 35.704 -2.635 -1.580 -2.418 C38 GW2 36 GW2 N28 N3 N 0 1 N N N 60.513 -134.333 34.948 -4.117 -0.002 -1.278 N28 GW2 37 GW2 C29 C30 C 0 1 N N N 59.621 -135.052 34.296 -5.396 -0.428 -1.312 C29 GW2 38 GW2 O37 O6 O 0 1 N N N 59.560 -136.268 34.324 -5.646 -1.607 -1.173 O37 GW2 39 GW2 C30 C31 C 0 1 N N N 58.712 -134.208 33.452 -6.514 0.560 -1.522 C30 GW2 40 GW2 N31 N4 N 0 1 N N N 57.295 -134.134 33.798 -7.800 -0.149 -1.519 N31 GW2 41 GW2 C36 C32 C 0 1 N N N 57.097 -133.779 35.187 -8.891 0.736 -1.954 C36 GW2 42 GW2 C35 C33 C 0 1 N N N 55.654 -133.696 35.500 -10.200 -0.056 -1.993 C35 GW2 43 GW2 O34 O7 O 0 1 N N N 55.052 -134.880 35.277 -10.446 -0.625 -0.704 O34 GW2 44 GW2 C33 C34 C 0 1 N N N 55.189 -135.257 33.961 -9.404 -1.493 -0.250 C33 GW2 45 GW2 C32 C35 C 0 1 N N N 56.633 -135.398 33.600 -8.087 -0.715 -0.193 C32 GW2 46 GW2 H1 H1 H 0 1 N N N 65.599 -131.986 43.167 7.225 1.250 -0.940 H1 GW2 47 GW2 H2 H2 H 0 1 N N N 63.391 -132.927 41.294 4.177 1.221 -0.786 H2 GW2 48 GW2 H3 H3 H 0 1 N N N 65.188 -134.324 40.391 6.142 -0.440 -2.428 H3 GW2 49 GW2 H4 H4 H 0 1 N N N 66.353 -133.538 41.509 4.378 -0.672 -2.375 H4 GW2 50 GW2 H5 H5 H 0 1 N N N 65.002 -134.199 43.530 6.227 -0.903 -0.018 H5 GW2 51 GW2 H6 H6 H 0 1 N N N 63.221 -133.996 43.425 5.366 0.136 1.142 H6 GW2 52 GW2 H7 H7 H 0 1 N N N 64.905 -135.852 41.686 4.021 -1.732 -0.860 H7 GW2 53 GW2 H8 H8 H 0 1 N N N 64.101 -138.601 44.229 6.408 -2.607 0.613 H8 GW2 54 GW2 H9 H9 H 0 1 N N N 60.880 -135.100 39.855 0.503 0.752 -0.024 H9 GW2 55 GW2 H10 H10 H 0 1 N N N 62.645 -131.310 43.002 5.259 2.910 0.702 H10 GW2 56 GW2 H11 H11 H 0 1 N N N 63.436 -132.299 44.276 6.343 1.652 1.343 H11 GW2 57 GW2 H12 H12 H 0 1 N N N 64.926 -130.413 44.816 7.315 3.910 1.663 H12 GW2 58 GW2 H13 H13 H 0 1 N N N 63.199 -129.949 44.985 8.308 2.939 0.549 H13 GW2 59 GW2 H14 H14 H 0 1 N N N 64.489 -128.218 43.861 6.215 5.004 -0.272 H14 GW2 60 GW2 H15 H15 H 0 1 N N N 63.256 -128.935 42.770 7.978 5.236 -0.325 H15 GW2 61 GW2 H16 H16 H 0 1 N N N 66.186 -129.697 42.912 7.097 4.602 -2.554 H16 GW2 62 GW2 H17 H17 H 0 1 N N N 65.411 -128.683 41.648 8.180 3.343 -1.913 H17 GW2 63 GW2 H18 H18 H 0 1 N N N 63.906 -130.533 41.098 5.132 3.314 -1.760 H18 GW2 64 GW2 H19 H19 H 0 1 N N N 66.851 -131.204 41.278 6.014 2.912 -4.043 H19 GW2 65 GW2 H20 H20 H 0 1 N N N 66.053 -130.227 39.998 7.098 1.653 -3.402 H20 GW2 66 GW2 H21 H21 H 0 1 N N N 64.667 -132.141 39.404 5.042 0.654 -4.363 H21 GW2 67 GW2 H22 H22 H 0 1 N N N 66.418 -132.523 39.280 4.049 1.625 -3.249 H22 GW2 68 GW2 H23 H23 H 0 1 N N N 64.696 -136.257 44.208 4.509 -1.983 2.141 H23 GW2 69 GW2 H24 H24 H 0 1 N N N 62.561 -136.908 44.753 2.364 -2.784 1.462 H24 GW2 70 GW2 H25 H25 H 0 1 N N N 66.214 -137.940 43.050 4.377 -4.630 -0.435 H25 GW2 71 GW2 H26 H26 H 0 1 N N N 65.445 -139.355 42.256 5.027 -3.246 -1.345 H26 GW2 72 GW2 H27 H27 H 0 1 N N N 65.283 -137.720 41.530 6.104 -4.577 -0.862 H27 GW2 73 GW2 H28 H28 H 0 1 N N N 63.092 -138.060 41.376 5.993 -3.778 2.788 H28 GW2 74 GW2 H29 H29 H 0 1 N N N 62.021 -138.361 42.786 5.008 -4.981 1.922 H29 GW2 75 GW2 H30 H30 H 0 1 N N N 62.465 -140.256 41.576 7.280 -5.684 2.143 H30 GW2 76 GW2 H31 H31 H 0 1 N N N 61.930 -135.491 41.867 2.944 0.245 1.000 H31 GW2 77 GW2 H32 H32 H 0 1 N N N 60.807 -137.447 40.780 0.132 -1.197 2.294 H32 GW2 78 GW2 H33 H33 H 0 1 N N N 61.435 -138.039 39.204 1.183 0.239 2.340 H33 GW2 79 GW2 H34 H34 H 0 1 N N N 60.135 -137.805 37.217 0.234 2.474 2.324 H34 GW2 80 GW2 H35 H35 H 0 1 N N N 57.820 -137.752 36.398 -1.705 3.881 2.888 H35 GW2 81 GW2 H36 H36 H 0 1 N N N 53.746 -136.915 38.298 -5.367 1.611 4.097 H36 GW2 82 GW2 H37 H37 H 0 1 N N N 54.785 -137.629 39.579 -6.192 3.094 3.560 H37 GW2 83 GW2 H38 H38 H 0 1 N N N 54.946 -135.890 39.156 -5.674 1.880 2.365 H38 GW2 84 GW2 H39 H39 H 0 1 N N N 56.443 -136.672 40.267 -4.225 0.431 2.797 H39 GW2 85 GW2 H40 H40 H 0 1 N N N 58.755 -136.710 41.068 -2.282 -0.968 2.225 H40 GW2 86 GW2 H41 H41 H 0 1 N N N 62.449 -136.309 37.599 -0.672 -1.897 -0.387 H41 GW2 87 GW2 H42 H42 H 0 1 N N N 61.789 -135.905 35.539 -3.363 -1.750 -0.397 H42 GW2 88 GW2 H43 H43 H 0 1 N N N 63.539 -134.346 36.360 -2.303 -0.793 -3.095 H43 GW2 89 GW2 H44 H44 H 0 1 N N N 63.080 -133.991 34.660 -1.827 -2.294 -2.266 H44 GW2 90 GW2 H45 H45 H 0 1 N N N 62.463 -132.956 35.992 -3.496 -2.091 -2.850 H45 GW2 91 GW2 H46 H46 H 0 1 N N N 60.494 -133.341 34.820 -3.917 0.940 -1.389 H46 GW2 92 GW2 H47 H47 H 0 1 N N N 58.774 -134.595 32.424 -6.503 1.297 -0.719 H47 GW2 93 GW2 H48 H48 H 0 1 N N N 59.106 -133.181 33.481 -6.379 1.063 -2.479 H48 GW2 94 GW2 H50 H50 H 0 1 N N N 57.563 -134.544 35.826 -8.988 1.566 -1.253 H50 GW2 95 GW2 H51 H51 H 0 1 N N N 57.566 -132.803 35.382 -8.670 1.124 -2.949 H51 GW2 96 GW2 H52 H52 H 0 1 N N N 55.529 -133.420 36.557 -11.020 0.609 -2.260 H52 GW2 97 GW2 H53 H53 H 0 1 N N N 55.189 -132.929 34.863 -10.121 -0.852 -2.734 H53 GW2 98 GW2 H54 H54 H 0 1 N N N 54.728 -134.494 33.317 -9.650 -1.866 0.745 H54 GW2 99 GW2 H55 H55 H 0 1 N N N 54.682 -136.221 33.807 -9.303 -2.332 -0.938 H55 GW2 100 GW2 H56 H56 H 0 1 N N N 56.721 -135.699 32.546 -7.280 -1.386 0.099 H56 GW2 101 GW2 H57 H57 H 0 1 N N N 57.099 -136.162 34.239 -8.172 0.091 0.536 H57 GW2 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 GW2 C30 N31 SING N N 1 GW2 C30 C29 SING N N 2 GW2 C32 N31 SING N N 3 GW2 C32 C33 SING N N 4 GW2 N31 C36 SING N N 5 GW2 C33 O34 SING N N 6 GW2 C29 O37 DOUB N N 7 GW2 C29 N28 SING N N 8 GW2 N28 C27 SING N N 9 GW2 C36 C35 SING N N 10 GW2 O34 C35 SING N N 11 GW2 C38 C27 SING N N 12 GW2 C27 C26 SING N N 13 GW2 C26 O39 DOUB N N 14 GW2 C26 N25 SING N N 15 GW2 C47 C48 DOUB Y N 16 GW2 C47 C44 SING Y N 17 GW2 O45 C44 SING N N 18 GW2 O45 C46 SING N N 19 GW2 C48 C41 SING Y N 20 GW2 N25 C24 SING N N 21 GW2 C44 C43 DOUB Y N 22 GW2 C41 C40 SING N N 23 GW2 C41 C42 DOUB Y N 24 GW2 C24 C40 SING N N 25 GW2 C24 C23 SING N N 26 GW2 O49 C23 DOUB N N 27 GW2 C43 C42 SING Y N 28 GW2 C1 C2 SING N N 29 GW2 C1 C6 SING N N 30 GW2 C23 N22 SING N N 31 GW2 C2 C3 SING N N 32 GW2 C6 C5 SING N N 33 GW2 N22 C8 SING N N 34 GW2 C3 C50 SING N N 35 GW2 C3 C4 SING N N 36 GW2 C5 C4 SING N N 37 GW2 C5 C7 SING N N 38 GW2 O13 C12 SING N N 39 GW2 C8 C7 SING N N 40 GW2 C8 C9 SING N N 41 GW2 C12 C10 SING N N 42 GW2 C50 C51 SING N N 43 GW2 C11 C10 SING N N 44 GW2 C4 C53 SING N N 45 GW2 C10 C9 SING N N 46 GW2 C51 C52 SING N N 47 GW2 C9 O21 SING N N 48 GW2 C53 C52 SING N N 49 GW2 C4 H1 SING N N 50 GW2 C5 H2 SING N N 51 GW2 C6 H3 SING N N 52 GW2 C6 H4 SING N N 53 GW2 C7 H5 SING N N 54 GW2 C7 H6 SING N N 55 GW2 C8 H7 SING N N 56 GW2 C10 H8 SING N N 57 GW2 C24 H9 SING N N 58 GW2 C53 H10 SING N N 59 GW2 C53 H11 SING N N 60 GW2 C52 H12 SING N N 61 GW2 C52 H13 SING N N 62 GW2 C51 H14 SING N N 63 GW2 C51 H15 SING N N 64 GW2 C50 H16 SING N N 65 GW2 C50 H17 SING N N 66 GW2 C3 H18 SING N N 67 GW2 C2 H19 SING N N 68 GW2 C2 H20 SING N N 69 GW2 C1 H21 SING N N 70 GW2 C1 H22 SING N N 71 GW2 C9 H23 SING N N 72 GW2 O21 H24 SING N N 73 GW2 C11 H25 SING N N 74 GW2 C11 H26 SING N N 75 GW2 C11 H27 SING N N 76 GW2 C12 H28 SING N N 77 GW2 C12 H29 SING N N 78 GW2 O13 H30 SING N N 79 GW2 N22 H31 SING N N 80 GW2 C40 H32 SING N N 81 GW2 C40 H33 SING N N 82 GW2 C48 H34 SING N N 83 GW2 C47 H35 SING N N 84 GW2 C46 H36 SING N N 85 GW2 C46 H37 SING N N 86 GW2 C46 H38 SING N N 87 GW2 C43 H39 SING N N 88 GW2 C42 H40 SING N N 89 GW2 N25 H41 SING N N 90 GW2 C27 H42 SING N N 91 GW2 C38 H43 SING N N 92 GW2 C38 H44 SING N N 93 GW2 C38 H45 SING N N 94 GW2 N28 H46 SING N N 95 GW2 C30 H47 SING N N 96 GW2 C30 H48 SING N N 97 GW2 C36 H50 SING N N 98 GW2 C36 H51 SING N N 99 GW2 C35 H52 SING N N 100 GW2 C35 H53 SING N N 101 GW2 C33 H54 SING N N 102 GW2 C33 H55 SING N N 103 GW2 C32 H56 SING N N 104 GW2 C32 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 GW2 InChI InChI 1.03 ;InChI=1S/C35H56N4O7/c1-23(22-40)33(42)30(20-27-9-6-8-26-7-4-5-10-29(26)27)37-35(44)31(19-25-11-13-28(45-3)14-12-25)38-34(43)24(2)36-32(41)21-39-15-17-46-18-16-39/h11-14,23-24,26-27,29-31,33,40,42H,4-10,15-22H2,1-3H3,(H,36,41)(H,37,44)(H,38,43)/t23-,24+,26+,27+,29-,30+,31+,33+/m1/s1 ; GW2 InChIKey InChI 1.03 UCGLTFMSOJQUDT-YLXJCCLLSA-N GW2 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]3CCC[C@@H]4CCCC[C@@H]34)[C@@H](O)[C@H](C)CO)cc1" GW2 SMILES CACTVS 3.385 "COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](C[CH]3CCC[CH]4CCCC[CH]34)[CH](O)[CH](C)CO)cc1" GW2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](CO)[C@@H]([C@H](C[C@@H]1CCC[C@H]2[C@H]1CCCC2)NC(=O)[C@H](Cc3ccc(cc3)OC)NC(=O)[C@H](C)NC(=O)CN4CCOCC4)O" GW2 SMILES "OpenEye OEToolkits" 2.0.6 "CC(CO)C(C(CC1CCCC2C1CCCC2)NC(=O)C(Cc3ccc(cc3)OC)NC(=O)C(C)NC(=O)CN4CCOCC4)O" # 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 GW2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-[(2~{S},3~{S},4~{R})-1-[(1~{S},4~{a}~{S},8~{a}~{R})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-1-yl]-4-methyl-3,5-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 GW2 "Create component" 2018-10-11 EBI GW2 "Initial release" 2019-01-30 RCSB #