data_GT8 # _chem_comp.id GT8 _chem_comp.name "(2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-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 "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 2018-10-09 _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 GT8 _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 6HUV _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 GT8 C4 C1 C 0 1 N N N 64.257 -130.966 43.131 -7.755 0.647 1.806 C4 GT8 1 GT8 C5 C2 C 0 1 N N N 64.143 -129.479 42.842 -8.941 1.560 2.124 C5 GT8 2 GT8 C6 C3 C 0 1 N N N 65.407 -129.057 42.100 -8.623 2.394 3.367 C6 GT8 3 GT8 C7 C4 C 0 1 N N N 63.654 -134.012 42.683 -5.590 -0.158 -0.084 C7 GT8 4 GT8 C8 C5 C 0 1 N N S 63.629 -135.445 42.099 -4.405 -1.071 -0.402 C8 GT8 5 GT8 C10 C6 C 0 1 N N N 64.220 -138.234 41.266 -5.565 -3.688 -0.317 C10 GT8 6 GT8 C24 C7 C 0 1 N N S 61.334 -135.481 39.010 -0.732 0.008 -0.456 C24 GT8 7 GT8 C26 C8 C 0 1 N N N 61.142 -134.256 36.836 1.581 -0.249 0.266 C26 GT8 8 GT8 C2 C9 C 0 1 N N N 65.454 -131.113 40.872 -6.193 2.332 2.788 C2 GT8 9 GT8 C1 C10 C 0 1 N N N 65.317 -129.639 40.711 -7.379 3.245 3.106 C1 GT8 10 GT8 C3 C11 C 0 1 N N N 64.349 -131.722 41.750 -6.511 1.498 1.545 C3 GT8 11 GT8 C50 C12 C 0 1 N N N 64.716 -133.202 41.920 -5.325 0.584 1.228 C50 GT8 12 GT8 C9 C13 C 0 1 N N R 63.580 -136.544 43.208 -4.672 -1.816 -1.711 C9 GT8 13 GT8 O21 O1 O 0 1 N N N 62.424 -136.269 44.040 -3.505 -2.551 -2.087 O21 GT8 14 GT8 C11 C14 C 0 1 N N N 63.941 -139.252 43.573 -6.009 -3.638 -2.775 C11 GT8 15 GT8 C12 C15 C 0 1 N N N 63.454 -138.048 42.622 -5.843 -2.782 -1.518 C12 GT8 16 GT8 O13 O2 O 0 1 N N N 62.055 -138.284 42.333 -7.041 -2.038 -1.287 O13 GT8 17 GT8 N22 N1 N 0 1 N N N 62.487 -135.479 41.159 -3.190 -0.265 -0.538 N22 GT8 18 GT8 C23 C16 C 0 1 N N N 62.652 -135.492 39.815 -1.982 -0.822 -0.316 C23 GT8 19 GT8 O49 O3 O 0 1 N N N 63.749 -135.552 39.242 -1.902 -1.991 -0.004 O49 GT8 20 GT8 C40 C17 C 0 1 N N N 60.619 -136.833 39.202 -0.635 0.546 -1.885 C40 GT8 21 GT8 C41 C18 C 0 1 Y N N 59.266 -136.770 38.844 0.548 1.474 -1.993 C41 GT8 22 GT8 C48 C19 C 0 1 Y N N 58.899 -136.987 37.513 0.391 2.823 -1.737 C48 GT8 23 GT8 C47 C20 C 0 1 Y N N 57.555 -136.943 37.145 1.473 3.677 -1.835 C47 GT8 24 GT8 C44 C21 C 0 1 Y N N 56.550 -136.687 38.090 2.718 3.178 -2.190 C44 GT8 25 GT8 O45 O4 O 0 1 N N N 55.253 -136.654 37.613 3.784 4.015 -2.287 O45 GT8 26 GT8 C46 C22 C 0 1 N N N 54.067 -136.844 38.411 5.035 3.432 -2.658 C46 GT8 27 GT8 C43 C23 C 0 1 Y N N 56.925 -136.463 39.430 2.873 1.823 -2.447 C43 GT8 28 GT8 C42 C24 C 0 1 Y N N 58.274 -136.514 39.803 1.788 0.974 -2.343 C42 GT8 29 GT8 N25 N2 N 0 1 N N N 61.664 -135.249 37.586 0.440 -0.822 -0.166 N25 GT8 30 GT8 O39 O5 O 0 1 N N N 60.291 -133.449 37.226 1.637 0.954 0.413 O39 GT8 31 GT8 C27 C25 C 0 1 N N S 61.674 -134.208 35.381 2.786 -1.102 0.565 C27 GT8 32 GT8 C38 C26 C 0 1 N N N 62.834 -133.207 35.242 2.439 -2.108 1.665 C38 GT8 33 GT8 N28 N3 N 0 1 N N N 60.543 -133.852 34.501 3.889 -0.249 1.014 N28 GT8 34 GT8 C29 C27 C 0 1 N N N 59.831 -134.802 33.867 5.164 -0.660 0.862 C29 GT8 35 GT8 O37 O6 O 0 1 N N N 60.046 -136.013 33.954 5.398 -1.735 0.353 O37 GT8 36 GT8 C30 C28 C 0 1 N N N 58.630 -134.294 33.058 6.298 0.218 1.324 C30 GT8 37 GT8 N31 N4 N 0 1 N N N 57.464 -134.244 33.981 7.577 -0.450 1.049 N31 GT8 38 GT8 C36 C29 C 0 1 N N N 56.530 -135.348 33.722 7.726 -1.662 1.867 C36 GT8 39 GT8 C35 C30 C 0 1 N N N 55.442 -135.193 34.802 9.042 -2.357 1.506 C35 GT8 40 GT8 O34 O7 O 0 1 N N N 54.707 -133.957 34.599 10.125 -1.442 1.692 O34 GT8 41 GT8 C33 C31 C 0 1 N N N 55.539 -132.788 34.791 10.013 -0.250 0.909 C33 GT8 42 GT8 C32 C32 C 0 1 N N N 56.840 -132.912 34.040 8.707 0.466 1.264 C32 GT8 43 GT8 H1 H1 H 0 1 N N N 63.371 -131.308 43.686 -7.571 -0.017 2.651 H1 GT8 44 GT8 H2 H2 H 0 1 N N N 65.161 -131.163 43.726 -7.981 0.053 0.921 H2 GT8 45 GT8 H3 H3 H 0 1 N N N 64.056 -128.919 43.785 -9.125 2.223 1.279 H3 GT8 46 GT8 H4 H4 H 0 1 N N N 63.259 -129.285 42.218 -9.827 0.954 2.310 H4 GT8 47 GT8 H5 H5 H 0 1 N N N 66.296 -129.447 42.616 -9.468 3.045 3.593 H5 GT8 48 GT8 H6 H6 H 0 1 N N N 65.466 -127.960 42.047 -8.439 1.731 4.212 H6 GT8 49 GT8 H7 H7 H 0 1 N N N 63.911 -134.050 43.752 -5.719 0.564 -0.890 H7 GT8 50 GT8 H8 H8 H 0 1 N N N 62.667 -133.542 42.560 -6.495 -0.758 0.015 H8 GT8 51 GT8 H9 H9 H 0 1 N N N 64.558 -135.591 41.528 -4.274 -1.791 0.406 H9 GT8 52 GT8 H10 H10 H 0 1 N N N 65.295 -138.066 41.426 -5.446 -3.078 0.578 H10 GT8 53 GT8 H11 H11 H 0 1 N N N 64.061 -139.256 40.892 -6.399 -4.376 -0.180 H11 GT8 54 GT8 H12 H12 H 0 1 N N N 63.841 -137.511 40.529 -4.651 -4.255 -0.494 H12 GT8 55 GT8 H13 H13 H 0 1 N N N 60.688 -134.673 39.384 -0.770 0.842 0.244 H13 GT8 56 GT8 H14 H14 H 0 1 N N N 65.410 -131.581 39.877 -5.307 2.938 2.602 H14 GT8 57 GT8 H15 H15 H 0 1 N N N 66.429 -131.327 41.335 -6.009 1.668 3.633 H15 GT8 58 GT8 H16 H16 H 0 1 N N N 66.128 -129.247 40.079 -7.563 3.908 2.261 H16 GT8 59 GT8 H17 H17 H 0 1 N N N 64.346 -129.393 40.256 -7.153 3.839 3.991 H17 GT8 60 GT8 H18 H18 H 0 1 N N N 63.382 -131.640 41.232 -6.695 2.161 0.700 H18 GT8 61 GT8 H19 H19 H 0 1 N N N 64.843 -133.647 40.922 -5.196 -0.138 2.034 H19 GT8 62 GT8 H20 H20 H 0 1 N N N 65.665 -133.264 42.472 -4.420 1.184 1.129 H20 GT8 63 GT8 H21 H21 H 0 1 N N N 64.502 -136.486 43.805 -4.917 -1.099 -2.494 H21 GT8 64 GT8 H22 H22 H 0 1 N N N 62.365 -136.922 44.727 -2.722 -2.001 -2.226 H22 GT8 65 GT8 H23 H23 H 0 1 N N N 63.436 -139.178 44.547 -6.900 -4.259 -2.677 H23 GT8 66 GT8 H24 H24 H 0 1 N N N 63.691 -140.215 43.103 -6.113 -2.990 -3.646 H24 GT8 67 GT8 H25 H25 H 0 1 N N N 65.029 -139.187 43.718 -5.134 -4.276 -2.899 H25 GT8 68 GT8 H26 H26 H 0 1 N N N 61.545 -138.182 43.128 -7.279 -1.441 -2.009 H26 GT8 69 GT8 H27 H27 H 0 1 N N N 61.558 -135.493 41.530 -3.253 0.671 -0.787 H27 GT8 70 GT8 H28 H28 H 0 1 N N N 60.693 -137.126 40.260 -0.508 -0.286 -2.579 H28 GT8 71 GT8 H29 H29 H 0 1 N N N 61.116 -137.589 38.577 -1.547 1.089 -2.132 H29 GT8 72 GT8 H30 H30 H 0 1 N N N 59.656 -137.189 36.770 -0.578 3.211 -1.460 H30 GT8 73 GT8 H31 H31 H 0 1 N N N 57.282 -137.109 36.113 1.350 4.731 -1.635 H31 GT8 74 GT8 H32 H32 H 0 1 N N N 53.177 -136.765 37.770 5.800 4.208 -2.698 H32 GT8 75 GT8 H33 H33 H 0 1 N N N 54.095 -137.839 38.879 5.319 2.681 -1.921 H33 GT8 76 GT8 H34 H34 H 0 1 N N N 54.024 -136.072 39.194 4.941 2.963 -3.638 H34 GT8 77 GT8 H35 H35 H 0 1 N N N 56.169 -136.251 40.172 3.841 1.433 -2.724 H35 GT8 78 GT8 H36 H36 H 0 1 N N N 58.552 -136.355 40.834 1.909 -0.082 -2.538 H36 GT8 79 GT8 H37 H37 H 0 1 N N N 62.317 -135.869 37.151 0.394 -1.783 -0.283 H37 GT8 80 GT8 H38 H38 H 0 1 N N N 62.042 -135.209 35.113 3.085 -1.638 -0.336 H38 GT8 81 GT8 H39 H39 H 0 1 N N N 63.656 -133.503 35.910 1.618 -2.743 1.330 H39 GT8 82 GT8 H40 H40 H 0 1 N N N 63.191 -133.202 34.202 3.311 -2.725 1.881 H40 GT8 83 GT8 H41 H41 H 0 1 N N N 62.484 -132.200 35.515 2.140 -1.572 2.566 H41 GT8 84 GT8 H42 H42 H 0 1 N N N 60.302 -132.890 34.374 3.702 0.612 1.421 H42 GT8 85 GT8 H43 H43 H 0 1 N N N 58.840 -133.289 32.663 6.262 1.169 0.792 H43 GT8 86 GT8 H44 H44 H 0 1 N N N 58.421 -134.980 32.224 6.206 0.398 2.395 H44 GT8 87 GT8 H46 H46 H 0 1 N N N 56.094 -135.261 32.716 7.736 -1.389 2.922 H46 GT8 88 GT8 H47 H47 H 0 1 N N N 57.039 -136.319 33.819 6.892 -2.337 1.673 H47 GT8 89 GT8 H48 H48 H 0 1 N N N 54.747 -136.043 34.742 9.183 -3.225 2.150 H48 GT8 90 GT8 H49 H49 H 0 1 N N N 55.915 -135.176 35.795 9.010 -2.678 0.465 H49 GT8 91 GT8 H50 H50 H 0 1 N N N 55.754 -132.674 35.864 10.857 0.406 1.122 H50 GT8 92 GT8 H51 H51 H 0 1 N N N 54.999 -131.901 34.429 10.010 -0.509 -0.149 H51 GT8 93 GT8 H52 H52 H 0 1 N N N 57.561 -132.231 34.515 8.590 1.345 0.630 H52 GT8 94 GT8 H53 H53 H 0 1 N N N 56.656 -132.588 33.005 8.733 0.773 2.310 H53 GT8 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 GT8 C30 C29 SING N N 1 GT8 C30 N31 SING N N 2 GT8 C36 N31 SING N N 3 GT8 C36 C35 SING N N 4 GT8 C29 O37 DOUB N N 5 GT8 C29 N28 SING N N 6 GT8 N31 C32 SING N N 7 GT8 C32 C33 SING N N 8 GT8 N28 C27 SING N N 9 GT8 O34 C33 SING N N 10 GT8 O34 C35 SING N N 11 GT8 C38 C27 SING N N 12 GT8 C27 C26 SING N N 13 GT8 C26 O39 DOUB N N 14 GT8 C26 N25 SING N N 15 GT8 C47 C48 DOUB Y N 16 GT8 C47 C44 SING Y N 17 GT8 C48 C41 SING Y N 18 GT8 N25 C24 SING N N 19 GT8 O45 C44 SING N N 20 GT8 O45 C46 SING N N 21 GT8 C44 C43 DOUB Y N 22 GT8 C41 C40 SING N N 23 GT8 C41 C42 DOUB Y N 24 GT8 C24 C40 SING N N 25 GT8 C24 C23 SING N N 26 GT8 O49 C23 DOUB N N 27 GT8 C43 C42 SING Y N 28 GT8 C23 N22 SING N N 29 GT8 C1 C2 SING N N 30 GT8 C1 C6 SING N N 31 GT8 C2 C3 SING N N 32 GT8 N22 C8 SING N N 33 GT8 C10 C12 SING N N 34 GT8 C3 C50 SING N N 35 GT8 C3 C4 SING N N 36 GT8 C50 C7 SING N N 37 GT8 C8 C7 SING N N 38 GT8 C8 C9 SING N N 39 GT8 C6 C5 SING N N 40 GT8 O13 C12 SING N N 41 GT8 C12 C9 SING N N 42 GT8 C12 C11 SING N N 43 GT8 C5 C4 SING N N 44 GT8 C9 O21 SING N N 45 GT8 C4 H1 SING N N 46 GT8 C4 H2 SING N N 47 GT8 C5 H3 SING N N 48 GT8 C5 H4 SING N N 49 GT8 C6 H5 SING N N 50 GT8 C6 H6 SING N N 51 GT8 C7 H7 SING N N 52 GT8 C7 H8 SING N N 53 GT8 C8 H9 SING N N 54 GT8 C10 H10 SING N N 55 GT8 C10 H11 SING N N 56 GT8 C10 H12 SING N N 57 GT8 C24 H13 SING N N 58 GT8 C2 H14 SING N N 59 GT8 C2 H15 SING N N 60 GT8 C1 H16 SING N N 61 GT8 C1 H17 SING N N 62 GT8 C3 H18 SING N N 63 GT8 C50 H19 SING N N 64 GT8 C50 H20 SING N N 65 GT8 C9 H21 SING N N 66 GT8 O21 H22 SING N N 67 GT8 C11 H23 SING N N 68 GT8 C11 H24 SING N N 69 GT8 C11 H25 SING N N 70 GT8 O13 H26 SING N N 71 GT8 N22 H27 SING N N 72 GT8 C40 H28 SING N N 73 GT8 C40 H29 SING N N 74 GT8 C48 H30 SING N N 75 GT8 C47 H31 SING N N 76 GT8 C46 H32 SING N N 77 GT8 C46 H33 SING N N 78 GT8 C46 H34 SING N N 79 GT8 C43 H35 SING N N 80 GT8 C42 H36 SING N N 81 GT8 N25 H37 SING N N 82 GT8 C27 H38 SING N N 83 GT8 C38 H39 SING N N 84 GT8 C38 H40 SING N N 85 GT8 C38 H41 SING N N 86 GT8 N28 H42 SING N N 87 GT8 C30 H43 SING N N 88 GT8 C30 H44 SING N N 89 GT8 C36 H46 SING N N 90 GT8 C36 H47 SING N N 91 GT8 C35 H48 SING N N 92 GT8 C35 H49 SING N N 93 GT8 C33 H50 SING N N 94 GT8 C33 H51 SING N N 95 GT8 C32 H52 SING N N 96 GT8 C32 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 GT8 InChI InChI 1.03 ;InChI=1S/C32H52N4O7/c1-22(33-28(37)21-36-16-18-43-19-17-36)30(39)35-27(20-24-10-13-25(42-4)14-11-24)31(40)34-26(29(38)32(2,3)41)15-12-23-8-6-5-7-9-23/h10-11,13-14,22-23,26-27,29,38,41H,5-9,12,15-21H2,1-4H3,(H,33,37)(H,34,40)(H,35,39)/t22-,26-,27-,29+/m0/s1 ; GT8 InChIKey InChI 1.03 NHSACZPZCKLMNP-WDDJKNHOSA-N GT8 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CCC3CCCCC3)[C@@H](O)C(C)(C)O)cc1" GT8 SMILES CACTVS 3.385 "COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](CCC3CCCCC3)[CH](O)C(C)(C)O)cc1" GT8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)N[C@@H](CCC2CCCCC2)[C@H](C(C)(C)O)O)NC(=O)CN3CCOCC3" GT8 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(=O)NC(Cc1ccc(cc1)OC)C(=O)NC(CCC2CCCCC2)C(C(C)(C)O)O)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 GT8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-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 GT8 "Create component" 2018-10-09 EBI GT8 "Initial release" 2019-01-30 RCSB #