data_TG3 # _chem_comp.id TG3 _chem_comp.name "ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H52 N4 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-05 _chem_comp.pdbx_modified_date 2020-06-12 _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 632.788 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TG3 _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 7C8R _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 TG3 C01 C1 C 0 1 N N N 17.076 24.683 -9.347 -7.958 5.893 -0.834 C01 TG3 1 TG3 C02 C2 C 0 1 N N N 17.764 25.337 -8.141 -7.924 4.593 -0.029 C02 TG3 2 TG3 O03 O1 O 0 1 N N N 17.157 26.593 -8.078 -6.794 3.788 -0.455 O03 TG3 3 TG3 C04 C3 C 0 1 N N N 17.216 27.295 -6.891 -6.621 2.607 0.158 C04 TG3 4 TG3 O05 O2 O 0 1 N N N 17.313 26.760 -5.840 -7.389 2.257 1.023 O05 TG3 5 TG3 C06 C4 C 0 1 N N N 17.088 28.771 -7.128 -5.469 1.717 -0.232 C06 TG3 6 TG3 C07 C5 C 0 1 N N N 17.176 29.704 -5.933 -5.502 0.441 0.612 C07 TG3 7 TG3 C08 C6 C 0 1 N N R 18.240 30.754 -6.264 -4.332 -0.463 0.216 C08 TG3 8 TG3 C09 C7 C 0 1 N N N 18.664 31.603 -5.051 -4.435 -1.790 0.970 C09 TG3 9 TG3 C10 C8 C 0 1 N N S 19.687 32.601 -5.356 -5.691 -2.538 0.517 C10 TG3 10 TG3 C11 C9 C 0 1 N N N 20.994 31.943 -5.802 -5.835 -3.870 1.289 C11 TG3 11 TG3 C12 C10 C 0 1 N N N 21.975 32.794 -5.382 -5.147 -4.866 0.330 C12 TG3 12 TG3 N13 N1 N 0 1 N N N 21.428 33.464 -4.070 -5.263 -4.268 -1.005 N13 TG3 13 TG3 C14 C11 C 0 1 N N N 20.085 33.376 -4.030 -5.562 -2.960 -0.930 C14 TG3 14 TG3 O15 O3 O 0 1 N N N 19.358 33.802 -3.188 -5.709 -2.225 -1.883 O15 TG3 15 TG3 N16 N2 N 0 1 N N N 17.572 31.614 -7.219 -3.069 0.196 0.557 N16 TG3 16 TG3 C17 C12 C 0 1 N N N 18.056 31.882 -8.559 -1.954 -0.079 -0.149 C17 TG3 17 TG3 O18 O4 O 0 1 N N N 19.070 31.385 -8.952 -1.979 -0.924 -1.018 O18 TG3 18 TG3 C19 C13 C 0 1 N N S 17.192 32.838 -9.406 -0.676 0.665 0.142 C19 TG3 19 TG3 C20 C14 C 0 1 N N N 16.388 32.107 -10.462 -0.796 2.104 -0.364 C20 TG3 20 TG3 C21 C15 C 0 1 N N N 15.101 32.795 -10.942 -1.930 2.813 0.378 C21 TG3 21 TG3 C22 C16 C 0 1 N N N 14.691 32.216 -12.289 -1.546 2.987 1.849 C22 TG3 22 TG3 C23 C17 C 0 1 N N N 15.148 34.318 -11.028 -2.173 4.185 -0.252 C23 TG3 23 TG3 N24 N3 N 0 1 N N N 18.109 33.753 -10.051 0.441 0.001 -0.535 N24 TG3 24 TG3 C25 C18 C 0 1 N N N 18.805 34.796 -9.277 1.688 0.103 -0.037 C25 TG3 25 TG3 O26 O5 O 0 1 N N N 18.629 34.904 -8.128 1.876 0.675 1.016 O26 TG3 26 TG3 C27 C19 C 0 1 N N S 19.785 35.748 -10.006 2.851 -0.495 -0.786 C27 TG3 27 TG3 N28 N4 N 0 1 N N N 19.238 37.115 -9.948 4.104 -0.110 -0.132 N28 TG3 28 TG3 C29 C20 C 0 1 N N N 18.812 37.682 -11.212 5.198 0.154 -0.874 C29 TG3 29 TG3 O30 O6 O 0 1 N N N 19.251 37.192 -12.180 5.172 -0.015 -2.077 O30 TG3 30 TG3 O31 O7 O 0 1 N N N 17.815 38.672 -11.309 6.320 0.603 -0.282 O31 TG3 31 TG3 C32 C21 C 0 1 N N N 17.984 40.043 -11.610 7.460 0.866 -1.142 C32 TG3 32 TG3 C33 C22 C 0 1 Y N N 19.155 40.407 -12.525 8.616 1.358 -0.309 C33 TG3 33 TG3 C34 C23 C 0 1 Y N N 19.924 41.531 -12.206 9.518 0.456 0.222 C34 TG3 34 TG3 C35 C24 C 0 1 Y N N 20.996 41.897 -13.013 10.578 0.908 0.987 C35 TG3 35 TG3 C36 C25 C 0 1 Y N N 21.296 41.158 -14.159 10.735 2.261 1.219 C36 TG3 36 TG3 C37 C26 C 0 1 Y N N 20.525 40.046 -14.488 9.832 3.163 0.688 C37 TG3 37 TG3 C38 C27 C 0 1 Y N N 19.449 39.679 -13.681 8.776 2.712 -0.082 C38 TG3 38 TG3 C39 C28 C 0 1 N N R 21.182 35.738 -9.401 2.726 -2.020 -0.791 C39 TG3 39 TG3 C40 C29 C 0 1 N N N 21.720 34.296 -9.369 3.912 -2.627 -1.542 C40 TG3 40 TG3 O41 O8 O 0 1 N N N 21.985 36.575 -10.188 2.717 -2.501 0.555 O41 TG3 41 TG3 C42 C30 C 0 1 N N N 22.852 37.496 -9.573 1.780 -3.553 0.790 C42 TG3 42 TG3 C43 C31 C 0 1 N N N 23.856 38.077 -10.569 0.359 -3.028 0.577 C43 TG3 43 TG3 C44 C32 C 0 1 N N N 21.993 38.635 -9.054 2.049 -4.703 -0.184 C44 TG3 44 TG3 C45 C33 C 0 1 N N N 23.729 36.858 -8.485 1.928 -4.057 2.227 C45 TG3 45 TG3 H1 H1 H 0 1 N N N 17.481 23.671 -9.496 -8.057 5.661 -1.895 H1 TG3 46 TG3 H2 H2 H 0 1 N N N 15.993 24.621 -9.162 -8.806 6.498 -0.514 H2 TG3 47 TG3 H3 H3 H 0 1 N N N 17.261 25.288 -10.247 -7.034 6.448 -0.668 H3 TG3 48 TG3 H4 H4 H 0 1 N N N 17.580 24.762 -7.221 -7.825 4.825 1.032 H4 TG3 49 TG3 H5 H5 H 0 1 N N N 18.848 25.429 -8.306 -8.848 4.039 -0.194 H5 TG3 50 TG3 H6 H6 H 0 1 N N N 17.888 29.059 -7.825 -5.553 1.456 -1.288 H6 TG3 51 TG3 H7 H7 H 0 1 N N N 16.110 28.941 -7.602 -4.530 2.242 -0.061 H7 TG3 52 TG3 H8 H8 H 0 1 N N N 16.205 30.191 -5.761 -5.418 0.702 1.667 H8 TG3 53 TG3 H9 H9 H 0 1 N N N 17.468 29.141 -5.034 -6.441 -0.084 0.441 H9 TG3 54 TG3 H10 H10 H 0 1 N N N 19.122 30.271 -6.710 -4.366 -0.651 -0.857 H10 TG3 55 TG3 H11 H11 H 0 1 N N N 17.775 32.124 -4.665 -3.555 -2.397 0.759 H11 TG3 56 TG3 H12 H12 H 0 1 N N N 19.058 30.928 -4.277 -4.495 -1.595 2.041 H12 TG3 57 TG3 H13 H13 H 0 1 N N N 19.338 33.317 -6.114 -6.575 -1.916 0.656 H13 TG3 58 TG3 H14 H14 H 0 1 N N N 21.019 31.833 -6.896 -5.314 -3.825 2.245 H14 TG3 59 TG3 H15 H15 H 0 1 N N N 21.111 30.955 -5.332 -6.885 -4.127 1.431 H15 TG3 60 TG3 H16 H16 H 0 1 N N N 22.900 32.238 -5.171 -4.097 -4.985 0.600 H16 TG3 61 TG3 H17 H17 H 0 1 N N N 22.173 33.558 -6.148 -5.656 -5.829 0.358 H17 TG3 62 TG3 H18 H18 H 0 1 N N N 21.995 33.893 -3.367 -5.140 -4.754 -1.835 H18 TG3 63 TG3 H19 H19 H 0 1 N N N 16.719 32.053 -6.935 -3.035 0.830 1.290 H19 TG3 64 TG3 H20 H20 H 0 1 N N N 16.508 33.387 -8.742 -0.496 0.672 1.217 H20 TG3 65 TG3 H21 H21 H 0 1 N N N 16.109 31.126 -10.050 0.141 2.631 -0.186 H21 TG3 66 TG3 H22 H22 H 0 1 N N N 17.038 31.965 -11.338 -1.011 2.096 -1.433 H22 TG3 67 TG3 H23 H23 H 0 1 N N N 14.310 32.536 -10.223 -2.839 2.215 0.309 H23 TG3 68 TG3 H24 H24 H 0 1 N N N 14.658 31.119 -12.222 -2.382 3.428 2.393 H24 TG3 69 TG3 H25 H25 H 0 1 N N N 13.696 32.596 -12.564 -1.304 2.016 2.279 H25 TG3 70 TG3 H26 H26 H 0 1 N N N 15.422 32.515 -13.054 -0.678 3.643 1.922 H26 TG3 71 TG3 H27 H27 H 0 1 N N N 15.445 34.732 -10.053 -2.447 4.061 -1.300 H27 TG3 72 TG3 H28 H28 H 0 1 N N N 15.880 34.620 -11.792 -2.981 4.690 0.277 H28 TG3 73 TG3 H29 H29 H 0 1 N N N 14.154 34.701 -11.301 -1.264 4.783 -0.183 H29 TG3 74 TG3 H30 H30 H 0 1 N N N 18.272 33.676 -11.035 0.282 -0.513 -1.343 H30 TG3 75 TG3 H31 H31 H 0 1 N N N 19.856 35.431 -11.057 2.849 -0.127 -1.813 H31 TG3 76 TG3 H32 H32 H 0 1 N N N 19.165 37.621 -9.089 4.146 -0.044 0.835 H32 TG3 77 TG3 H33 H33 H 0 1 N N N 18.125 40.578 -10.659 7.747 -0.052 -1.655 H33 TG3 78 TG3 H34 H34 H 0 1 N N N 17.061 40.394 -12.095 7.193 1.625 -1.878 H34 TG3 79 TG3 H35 H35 H 0 1 N N N 19.685 42.116 -11.331 9.396 -0.601 0.041 H35 TG3 80 TG3 H36 H36 H 0 1 N N N 21.598 42.755 -12.753 11.283 0.203 1.402 H36 TG3 81 TG3 H37 H37 H 0 1 N N N 22.124 41.448 -14.789 11.562 2.614 1.817 H37 TG3 82 TG3 H38 H38 H 0 1 N N N 20.761 39.467 -15.369 9.955 4.221 0.870 H38 TG3 83 TG3 H39 H39 H 0 1 N N N 18.840 38.829 -13.950 8.071 3.417 -0.497 H39 TG3 84 TG3 H40 H40 H 0 1 N N N 21.126 36.115 -8.369 1.798 -2.306 -1.285 H40 TG3 85 TG3 H41 H41 H 0 1 N N N 21.064 33.673 -8.743 4.842 -2.307 -1.071 H41 TG3 86 TG3 H42 H42 H 0 1 N N N 21.744 33.891 -10.391 3.844 -3.714 -1.511 H42 TG3 87 TG3 H43 H43 H 0 1 N N N 22.737 34.293 -8.950 3.896 -2.291 -2.579 H43 TG3 88 TG3 H44 H44 H 0 1 N N N 24.515 38.791 -10.052 0.265 -2.632 -0.434 H44 TG3 89 TG3 H45 H45 H 0 1 N N N 24.461 37.264 -10.997 -0.354 -3.841 0.717 H45 TG3 90 TG3 H46 H46 H 0 1 N N N 23.315 38.595 -11.375 0.152 -2.236 1.297 H46 TG3 91 TG3 H47 H47 H 0 1 N N N 21.260 38.243 -8.333 3.055 -5.090 -0.019 H47 TG3 92 TG3 H48 H48 H 0 1 N N N 22.633 39.380 -8.558 1.322 -5.498 -0.018 H48 TG3 93 TG3 H49 H49 H 0 1 N N N 21.464 39.108 -9.895 1.963 -4.339 -1.208 H49 TG3 94 TG3 H50 H50 H 0 1 N N N 23.087 36.408 -7.713 1.735 -3.238 2.920 H50 TG3 95 TG3 H51 H51 H 0 1 N N N 24.363 36.080 -8.935 1.213 -4.860 2.406 H51 TG3 96 TG3 H52 H52 H 0 1 N N N 24.365 37.630 -8.028 2.940 -4.431 2.378 H52 TG3 97 # # 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 TG3 C37 C36 DOUB Y N 1 TG3 C37 C38 SING Y N 2 TG3 C36 C35 SING Y N 3 TG3 C38 C33 DOUB Y N 4 TG3 C35 C34 DOUB Y N 5 TG3 C33 C34 SING Y N 6 TG3 C33 C32 SING N N 7 TG3 C22 C21 SING N N 8 TG3 O30 C29 DOUB N N 9 TG3 C32 O31 SING N N 10 TG3 O31 C29 SING N N 11 TG3 C29 N28 SING N N 12 TG3 C23 C21 SING N N 13 TG3 C21 C20 SING N N 14 TG3 C43 C42 SING N N 15 TG3 C20 C19 SING N N 16 TG3 O41 C42 SING N N 17 TG3 O41 C39 SING N N 18 TG3 N24 C19 SING N N 19 TG3 N24 C25 SING N N 20 TG3 C27 N28 SING N N 21 TG3 C27 C39 SING N N 22 TG3 C27 C25 SING N N 23 TG3 C42 C44 SING N N 24 TG3 C42 C45 SING N N 25 TG3 C19 C17 SING N N 26 TG3 C39 C40 SING N N 27 TG3 C01 C02 SING N N 28 TG3 C25 O26 DOUB N N 29 TG3 O18 C17 DOUB N N 30 TG3 C17 N16 SING N N 31 TG3 C02 O03 SING N N 32 TG3 O03 C04 SING N N 33 TG3 N16 C08 SING N N 34 TG3 C06 C04 SING N N 35 TG3 C06 C07 SING N N 36 TG3 C04 O05 DOUB N N 37 TG3 C08 C07 SING N N 38 TG3 C08 C09 SING N N 39 TG3 C11 C12 SING N N 40 TG3 C11 C10 SING N N 41 TG3 C12 N13 SING N N 42 TG3 C10 C09 SING N N 43 TG3 C10 C14 SING N N 44 TG3 N13 C14 SING N N 45 TG3 C14 O15 DOUB N N 46 TG3 C01 H1 SING N N 47 TG3 C01 H2 SING N N 48 TG3 C01 H3 SING N N 49 TG3 C02 H4 SING N N 50 TG3 C02 H5 SING N N 51 TG3 C06 H6 SING N N 52 TG3 C06 H7 SING N N 53 TG3 C07 H8 SING N N 54 TG3 C07 H9 SING N N 55 TG3 C08 H10 SING N N 56 TG3 C09 H11 SING N N 57 TG3 C09 H12 SING N N 58 TG3 C10 H13 SING N N 59 TG3 C11 H14 SING N N 60 TG3 C11 H15 SING N N 61 TG3 C12 H16 SING N N 62 TG3 C12 H17 SING N N 63 TG3 N13 H18 SING N N 64 TG3 N16 H19 SING N N 65 TG3 C19 H20 SING N N 66 TG3 C20 H21 SING N N 67 TG3 C20 H22 SING N N 68 TG3 C21 H23 SING N N 69 TG3 C22 H24 SING N N 70 TG3 C22 H25 SING N N 71 TG3 C22 H26 SING N N 72 TG3 C23 H27 SING N N 73 TG3 C23 H28 SING N N 74 TG3 C23 H29 SING N N 75 TG3 N24 H30 SING N N 76 TG3 C27 H31 SING N N 77 TG3 N28 H32 SING N N 78 TG3 C32 H33 SING N N 79 TG3 C32 H34 SING N N 80 TG3 C34 H35 SING N N 81 TG3 C35 H36 SING N N 82 TG3 C36 H37 SING N N 83 TG3 C37 H38 SING N N 84 TG3 C38 H39 SING N N 85 TG3 C39 H40 SING N N 86 TG3 C40 H41 SING N N 87 TG3 C40 H42 SING N N 88 TG3 C40 H43 SING N N 89 TG3 C43 H44 SING N N 90 TG3 C43 H45 SING N N 91 TG3 C43 H46 SING N N 92 TG3 C44 H47 SING N N 93 TG3 C44 H48 SING N N 94 TG3 C44 H49 SING N N 95 TG3 C45 H50 SING N N 96 TG3 C45 H51 SING N N 97 TG3 C45 H52 SING N N 98 # # 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 TG3 InChI InChI 1.03 "InChI=1S/C33H52N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-13,21-22,24-26,28H,8,14-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t22-,24+,25-,26+,28+/m1/s1" TG3 InChIKey InChI 1.03 GENYQFMDDNZIRG-UCWBBBRQSA-N TG3 SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)OC(C)(C)C" TG3 SMILES CACTVS 3.385 "CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](NC(=O)OCc2ccccc2)[CH](C)OC(C)(C)C" TG3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)OCc2ccccc2" TG3 SMILES "OpenEye OEToolkits" 2.0.7 "CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc2ccccc2" # _pdbx_chem_comp_identifier.comp_id TG3 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "ethyl (4~{R})-4-[[(2~{S})-4-methyl-2-[[(2~{S},3~{R})-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TG3 "Create component" 2020-06-05 PDBJ TG3 "Initial release" 2020-06-17 RCSB ##