data_GWK # _chem_comp.id GWK _chem_comp.name "(2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-1-(4-methylcyclohexyl)-3,4-bis(oxidanyl)pentan-2-yl]-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H52 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 604.778 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GWK _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 6HW9 _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 GWK C4 C1 C 0 1 N N N 65.682 -131.630 40.673 6.258 -1.885 3.288 C4 GWK 1 GWK C5 C2 C 0 1 N N N 64.913 -132.766 41.273 6.565 -1.516 1.835 C5 GWK 2 GWK C6 C3 C 0 1 N N N 64.834 -132.852 42.772 5.487 -0.565 1.311 C6 GWK 3 GWK C7 C4 C 0 1 N N N 63.821 -133.891 43.331 5.794 -0.197 -0.141 C7 GWK 4 GWK C8 C5 C 0 1 N N S 63.916 -135.221 42.601 4.653 0.653 -0.704 C8 GWK 5 GWK C10 C6 C 0 1 N N N 64.015 -137.860 42.971 6.172 1.951 -2.204 C10 GWK 6 GWK C24 C7 C 0 1 N N S 61.597 -135.538 39.561 0.936 -0.246 -0.537 C24 GWK 7 GWK C26 C8 C 0 1 N N N 61.223 -134.471 37.371 -1.367 0.288 0.057 C26 GWK 8 GWK C32 C9 C 0 1 N N N 56.391 -133.237 33.830 -8.523 0.162 1.091 C32 GWK 9 GWK C33 C10 C 0 1 N N N 55.262 -132.639 34.617 -9.793 0.816 0.541 C33 GWK 10 GWK O34 O1 O 0 1 N N N 54.742 -133.718 35.416 -9.854 2.174 0.986 O34 GWK 11 GWK C35 C11 C 0 1 N N N 55.735 -134.276 36.297 -8.730 2.962 0.587 C35 GWK 12 GWK C36 C12 C 0 1 N N N 56.863 -134.887 35.538 -7.449 2.329 1.137 C36 GWK 13 GWK N31 N1 N 0 1 N N N 57.453 -133.841 34.662 -7.352 0.941 0.663 N31 GWK 14 GWK C30 C13 C 0 1 N N N 58.470 -134.345 33.724 -6.105 0.314 1.123 C30 GWK 15 GWK C29 C14 C 0 1 N N N 59.638 -134.936 34.531 -4.930 0.992 0.468 C29 GWK 16 GWK O37 O2 O 0 1 N N N 59.737 -136.156 34.663 -5.113 1.908 -0.306 O37 GWK 17 GWK N28 N2 N 0 1 N N N 60.485 -134.039 35.070 -3.676 0.581 0.742 N28 GWK 18 GWK C27 C15 C 0 1 N N S 61.640 -134.452 35.893 -2.533 1.240 0.105 C27 GWK 19 GWK C38 C16 C 0 1 N N N 62.815 -133.483 35.689 -2.146 2.481 0.911 C38 GWK 20 GWK O39 O3 O 0 1 N N N 60.370 -133.692 37.800 -1.478 -0.831 0.510 O39 GWK 21 GWK N25 N3 N 0 1 N N N 61.854 -135.389 38.118 -0.199 0.680 -0.490 N25 GWK 22 GWK C40 C17 C 0 1 N N N 60.936 -136.886 39.866 0.820 -1.132 -1.779 C40 GWK 23 GWK C41 C18 C 0 1 Y N N 59.611 -136.893 39.459 -0.403 -2.005 -1.661 C41 GWK 24 GWK C42 C19 C 0 1 Y N N 58.596 -136.637 40.375 -1.618 -1.560 -2.149 C42 GWK 25 GWK C43 C20 C 0 1 Y N N 57.264 -136.649 39.975 -2.740 -2.359 -2.042 C43 GWK 26 GWK C44 C21 C 0 1 Y N N 56.916 -136.922 38.640 -2.647 -3.608 -1.445 C44 GWK 27 GWK O45 O4 O 0 1 N N N 55.628 -136.962 38.153 -3.750 -4.395 -1.339 O45 GWK 28 GWK C46 C22 C 0 1 N N N 54.456 -136.734 38.968 -3.580 -5.668 -0.713 C46 GWK 29 GWK C47 C23 C 0 1 Y N N 57.948 -137.185 37.731 -1.427 -4.051 -0.957 C47 GWK 30 GWK C48 C24 C 0 1 Y N N 59.284 -137.171 38.135 -0.306 -3.252 -1.071 C48 GWK 31 GWK C23 C25 C 0 1 N N N 62.928 -135.481 40.307 2.221 0.538 -0.597 C23 GWK 32 GWK O49 O5 O 0 1 N N N 63.989 -135.620 39.694 2.193 1.750 -0.600 O49 GWK 33 GWK N22 N4 N 0 1 N N N 62.800 -135.292 41.639 3.403 -0.109 -0.646 N22 GWK 34 GWK C1 C26 C 0 1 N N N 64.431 -131.477 43.334 5.467 0.703 2.166 C1 GWK 35 GWK C2 C27 C 0 1 N N N 65.345 -130.389 42.801 5.159 0.334 3.619 C2 GWK 36 GWK C3 C28 C 0 1 N N N 65.289 -130.313 41.289 6.238 -0.617 4.143 C3 GWK 37 GWK C50 C29 C 0 1 N N N 66.293 -129.250 40.822 5.930 -0.985 5.595 C50 GWK 38 GWK C9 C30 C 0 1 N N R 63.820 -136.409 43.614 4.959 1.020 -2.158 C9 GWK 39 GWK O21 O6 O 0 1 N N N 62.522 -136.339 44.188 3.829 1.681 -2.730 O21 GWK 40 GWK C11 C31 C 0 1 N N N 64.893 -138.856 43.779 6.384 2.443 -3.637 C11 GWK 41 GWK C12 C32 C 0 1 N N N 64.742 -137.885 41.593 5.930 3.150 -1.284 C12 GWK 42 GWK O13 O7 O 0 1 N N N 62.694 -138.418 42.765 7.334 1.243 -1.767 O13 GWK 43 GWK H1 H1 H 0 1 N N N 66.756 -131.797 40.841 5.285 -2.374 3.340 H1 GWK 44 GWK H2 H2 H 0 1 N N N 65.481 -131.593 39.592 7.026 -2.562 3.661 H2 GWK 45 GWK H3 H3 H 0 1 N N N 63.882 -132.699 40.895 7.538 -1.027 1.782 H3 GWK 46 GWK H4 H4 H 0 1 N N N 65.375 -133.698 40.916 6.580 -2.420 1.226 H4 GWK 47 GWK H5 H5 H 0 1 N N N 65.831 -133.104 43.163 4.514 -1.055 1.364 H5 GWK 48 GWK H6 H6 H 0 1 N N N 62.802 -133.493 43.215 6.724 0.371 -0.183 H6 GWK 49 GWK H7 H7 H 0 1 N N N 64.031 -134.055 44.398 5.897 -1.106 -0.734 H7 GWK 50 GWK H8 H8 H 0 1 N N N 64.878 -135.281 42.070 4.552 1.563 -0.113 H8 GWK 51 GWK H9 H9 H 0 1 N N N 60.946 -134.725 39.915 0.932 -0.871 0.356 H9 GWK 52 GWK H10 H10 H 0 1 N N N 55.979 -134.019 33.174 -8.567 0.139 2.180 H10 GWK 53 GWK H11 H11 H 0 1 N N N 56.842 -132.444 33.216 -8.442 -0.856 0.708 H11 GWK 54 GWK H12 H12 H 0 1 N N N 55.629 -131.826 35.260 -9.773 0.790 -0.548 H12 GWK 55 GWK H13 H13 H 0 1 N N N 54.485 -132.250 33.942 -10.667 0.275 0.903 H13 GWK 56 GWK H14 H14 H 0 1 N N N 56.130 -133.477 36.941 -8.679 2.999 -0.502 H14 GWK 57 GWK H15 H15 H 0 1 N N N 55.264 -135.050 36.921 -8.835 3.973 0.980 H15 GWK 58 GWK H16 H16 H 0 1 N N N 56.491 -135.720 34.924 -6.584 2.894 0.787 H16 GWK 59 GWK H17 H17 H 0 1 N N N 57.625 -135.259 36.239 -7.475 2.342 2.226 H17 GWK 60 GWK H19 H19 H 0 1 N N N 58.835 -133.519 33.096 -6.026 0.415 2.206 H19 GWK 61 GWK H20 H20 H 0 1 N N N 58.030 -135.125 33.085 -6.110 -0.743 0.856 H20 GWK 62 GWK H21 H21 H 0 1 N N N 60.328 -133.065 34.908 -3.530 -0.151 1.361 H21 GWK 63 GWK H22 H22 H 0 1 N N N 61.959 -135.463 35.601 -2.803 1.536 -0.909 H22 GWK 64 GWK H23 H23 H 0 1 N N N 63.667 -133.803 36.307 -1.296 2.972 0.437 H23 GWK 65 GWK H24 H24 H 0 1 N N N 63.111 -133.483 34.630 -2.990 3.170 0.946 H24 GWK 66 GWK H25 H25 H 0 1 N N N 62.509 -132.468 35.984 -1.876 2.186 1.925 H25 GWK 67 GWK H26 H26 H 0 1 N N N 62.521 -135.992 37.681 -0.109 1.575 -0.853 H26 GWK 68 GWK H27 H27 H 0 1 N N N 60.981 -137.072 40.949 0.734 -0.504 -2.666 H27 GWK 69 GWK H28 H28 H 0 1 N N N 61.480 -137.681 39.335 1.708 -1.759 -1.862 H28 GWK 70 GWK H29 H29 H 0 1 N N N 58.844 -136.427 41.405 -1.689 -0.588 -2.613 H29 GWK 71 GWK H30 H30 H 0 1 N N N 56.488 -136.446 40.698 -3.689 -2.010 -2.422 H30 GWK 72 GWK H31 H31 H 0 1 N N N 53.553 -136.821 38.346 -4.535 -6.194 -0.693 H31 GWK 73 GWK H32 H32 H 0 1 N N N 54.419 -137.482 39.774 -2.854 -6.255 -1.275 H32 GWK 74 GWK H33 H33 H 0 1 N N N 54.504 -135.726 39.405 -3.222 -5.527 0.307 H33 GWK 75 GWK H34 H34 H 0 1 N N N 57.706 -137.402 36.701 -1.351 -5.025 -0.496 H34 GWK 76 GWK H35 H35 H 0 1 N N N 60.066 -137.376 37.419 0.644 -3.597 -0.692 H35 GWK 77 GWK H36 H36 H 0 1 N N N 61.874 -135.192 42.002 3.426 -1.079 -0.644 H36 GWK 78 GWK H37 H37 H 0 1 N N N 63.395 -131.255 43.037 6.439 1.192 2.114 H37 GWK 79 GWK H38 H38 H 0 1 N N N 64.501 -131.501 44.432 4.699 1.381 1.793 H38 GWK 80 GWK H39 H39 H 0 1 N N N 66.378 -130.606 43.111 5.145 1.238 4.228 H39 GWK 81 GWK H40 H40 H 0 1 N N N 65.032 -129.421 43.220 4.187 -0.155 3.672 H40 GWK 82 GWK H41 H41 H 0 1 N N N 64.276 -130.033 40.965 7.210 -0.127 4.090 H41 GWK 83 GWK H42 H42 H 0 1 N N N 66.027 -128.276 41.259 6.698 -1.663 5.969 H42 GWK 84 GWK H43 H43 H 0 1 N N N 67.305 -129.534 41.147 5.916 -0.082 6.205 H43 GWK 85 GWK H44 H44 H 0 1 N N N 66.267 -129.178 39.725 4.958 -1.475 5.648 H44 GWK 86 GWK H45 H45 H 0 1 N N N 64.590 -136.272 44.387 5.176 0.114 -2.724 H45 GWK 87 GWK H46 H46 H 0 1 N N N 62.414 -137.045 44.815 3.023 1.148 -2.735 H46 GWK 88 GWK H47 H47 H 0 1 N N N 64.497 -138.949 44.801 5.539 3.063 -3.937 H47 GWK 89 GWK H48 H48 H 0 1 N N N 64.876 -139.841 43.289 7.301 3.029 -3.688 H48 GWK 90 GWK H49 H49 H 0 1 N N N 65.927 -138.484 43.819 6.462 1.587 -4.307 H49 GWK 91 GWK H50 H50 H 0 1 N N N 65.754 -137.468 41.704 5.779 2.800 -0.263 H50 GWK 92 GWK H51 H51 H 0 1 N N N 64.810 -138.922 41.233 6.794 3.813 -1.316 H51 GWK 93 GWK H52 H52 H 0 1 N N N 64.175 -137.282 40.868 5.044 3.690 -1.617 H52 GWK 94 GWK H53 H53 H 0 1 N N N 62.218 -138.419 43.587 7.548 0.469 -2.305 H53 GWK 95 # 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 GWK C30 C29 SING N N 1 GWK C30 N31 SING N N 2 GWK C32 C33 SING N N 3 GWK C32 N31 SING N N 4 GWK C29 O37 DOUB N N 5 GWK C29 N28 SING N N 6 GWK C33 O34 SING N N 7 GWK N31 C36 SING N N 8 GWK N28 C27 SING N N 9 GWK O34 C35 SING N N 10 GWK C36 C35 SING N N 11 GWK C38 C27 SING N N 12 GWK C27 C26 SING N N 13 GWK C26 O39 DOUB N N 14 GWK C26 N25 SING N N 15 GWK C47 C48 DOUB Y N 16 GWK C47 C44 SING Y N 17 GWK N25 C24 SING N N 18 GWK C48 C41 SING Y N 19 GWK O45 C44 SING N N 20 GWK O45 C46 SING N N 21 GWK C44 C43 DOUB Y N 22 GWK C41 C40 SING N N 23 GWK C41 C42 DOUB Y N 24 GWK C24 C40 SING N N 25 GWK C24 C23 SING N N 26 GWK O49 C23 DOUB N N 27 GWK C43 C42 SING Y N 28 GWK C23 N22 SING N N 29 GWK C4 C5 SING N N 30 GWK C4 C3 SING N N 31 GWK C50 C3 SING N N 32 GWK C5 C6 SING N N 33 GWK C3 C2 SING N N 34 GWK C12 C10 SING N N 35 GWK N22 C8 SING N N 36 GWK C8 C7 SING N N 37 GWK C8 C9 SING N N 38 GWK O13 C10 SING N N 39 GWK C6 C7 SING N N 40 GWK C6 C1 SING N N 41 GWK C2 C1 SING N N 42 GWK C10 C9 SING N N 43 GWK C10 C11 SING N N 44 GWK C9 O21 SING N N 45 GWK C4 H1 SING N N 46 GWK C4 H2 SING N N 47 GWK C5 H3 SING N N 48 GWK C5 H4 SING N N 49 GWK C6 H5 SING N N 50 GWK C7 H6 SING N N 51 GWK C7 H7 SING N N 52 GWK C8 H8 SING N N 53 GWK C24 H9 SING N N 54 GWK C32 H10 SING N N 55 GWK C32 H11 SING N N 56 GWK C33 H12 SING N N 57 GWK C33 H13 SING N N 58 GWK C35 H14 SING N N 59 GWK C35 H15 SING N N 60 GWK C36 H16 SING N N 61 GWK C36 H17 SING N N 62 GWK C30 H19 SING N N 63 GWK C30 H20 SING N N 64 GWK N28 H21 SING N N 65 GWK C27 H22 SING N N 66 GWK C38 H23 SING N N 67 GWK C38 H24 SING N N 68 GWK C38 H25 SING N N 69 GWK N25 H26 SING N N 70 GWK C40 H27 SING N N 71 GWK C40 H28 SING N N 72 GWK C42 H29 SING N N 73 GWK C43 H30 SING N N 74 GWK C46 H31 SING N N 75 GWK C46 H32 SING N N 76 GWK C46 H33 SING N N 77 GWK C47 H34 SING N N 78 GWK C48 H35 SING N N 79 GWK N22 H36 SING N N 80 GWK C1 H37 SING N N 81 GWK C1 H38 SING N N 82 GWK C2 H39 SING N N 83 GWK C2 H40 SING N N 84 GWK C3 H41 SING N N 85 GWK C50 H42 SING N N 86 GWK C50 H43 SING N N 87 GWK C50 H44 SING N N 88 GWK C9 H45 SING N N 89 GWK O21 H46 SING N N 90 GWK C11 H47 SING N N 91 GWK C11 H48 SING N N 92 GWK C11 H49 SING N N 93 GWK C12 H50 SING N N 94 GWK C12 H51 SING N N 95 GWK C12 H52 SING N N 96 GWK O13 H53 SING N N 97 # 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 GWK InChI InChI 1.03 ;InChI=1S/C32H52N4O7/c1-21-6-8-23(9-7-21)18-26(29(38)32(3,4)41)34-31(40)27(19-24-10-12-25(42-5)13-11-24)35-30(39)22(2)33-28(37)20-36-14-16-43-17-15-36/h10-13,21-23,26-27,29,38,41H,6-9,14-20H2,1-5H3,(H,33,37)(H,34,40)(H,35,39)/t21-,22-,23-,26-,27-,29+/m0/s1 ; GWK InChIKey InChI 1.03 HWARUQIJJWOYQZ-PSFQLAHKSA-N GWK 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](C)CC3)[C@@H](O)C(C)(C)O)cc1" GWK SMILES CACTVS 3.385 "COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](C[CH]3CC[CH](C)CC3)[CH](O)C(C)(C)O)cc1" GWK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1CCC(CC1)C[C@@H]([C@H](C(C)(C)O)O)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@H](C)NC(=O)CN3CCOCC3" GWK SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCC(CC1)CC(C(C(C)(C)O)O)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3" # 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 GWK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{R})-4-methyl-1-(4-methylcyclohexyl)-3,4-bis(oxidanyl)pentan-2-yl]-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 GWK "Create component" 2018-10-11 EBI GWK "Initial release" 2019-01-30 RCSB #