data_GGX # _chem_comp.id GGX _chem_comp.name "methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C47 H59 N7 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 818.015 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GGX _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 3GGX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 GGX N1 N1 N 0 1 N N N 10.027 54.160 33.003 4.748 1.550 -1.181 N1 GGX 1 GGX C2 C2 C 0 1 N N S 9.314 55.272 32.439 3.505 1.926 -0.502 C2 GGX 2 GGX C3 C3 C 0 1 N N N 8.449 54.648 31.401 2.798 0.684 -0.024 C3 GGX 3 GGX N4 N4 N 0 1 N N N 7.155 54.474 31.868 1.702 0.790 0.754 N4 GGX 4 GGX C5 C5 C 0 1 N N S 6.099 53.951 31.036 0.978 -0.415 1.167 C5 GGX 5 GGX C6 C6 C 0 1 N N S 5.049 54.992 30.620 -0.477 -0.056 1.472 C6 GGX 6 GGX C7 C7 C 0 1 N N N 5.636 56.128 29.785 -1.132 0.528 0.219 C7 GGX 7 GGX C8 C8 C 0 1 N N R 4.644 56.945 28.952 -2.619 0.771 0.486 C8 GGX 8 GGX C9 C9 C 0 1 N N N 10.235 56.330 31.849 2.602 2.685 -1.476 C9 GGX 9 GGX O10 O10 O 0 1 N N N 8.871 54.361 30.293 3.214 -0.410 -0.340 O10 GGX 10 GGX C11 C11 C 0 1 N N N 5.522 52.779 31.792 1.633 -0.999 2.421 C11 GGX 11 GGX C12 C12 C 0 1 N N N 10.319 57.459 32.828 2.142 1.739 -2.588 C12 GGX 12 GGX C13 C13 C 0 1 N N N 11.647 55.874 31.668 1.381 3.222 -0.727 C13 GGX 13 GGX C14 C14 C 0 1 Y N N 7.237 51.528 33.117 4.095 -0.598 2.216 C14 GGX 14 GGX C15 C15 C 0 1 Y N N 8.239 50.588 33.236 5.374 -1.026 1.910 C15 GGX 15 GGX C16 C16 C 0 1 Y N N 8.614 49.842 32.141 5.584 -2.322 1.478 C16 GGX 16 GGX C17 C17 C 0 1 Y N N 7.962 50.071 30.952 4.516 -3.190 1.351 C17 GGX 17 GGX C18 C18 C 0 1 Y N N 6.954 51.007 30.816 3.237 -2.762 1.656 C18 GGX 18 GGX C19 C19 C 0 1 Y N N 6.589 51.748 31.913 3.027 -1.466 2.088 C19 GGX 19 GGX C20 C20 C 0 1 N N N 10.309 54.087 34.335 5.982 1.999 -0.880 C20 GGX 20 GGX N21 N21 N 0 1 N N N 10.990 52.889 34.429 6.856 1.422 -1.727 N21 GGX 21 GGX C22 C22 C 0 1 N N N 11.107 52.284 33.227 6.144 0.590 -2.579 C22 GGX 22 GGX C23 C23 C 0 1 N N N 10.503 53.068 32.331 4.860 0.664 -2.242 C23 GGX 23 GGX C24 C24 C 0 1 N N N 11.528 52.338 35.625 8.305 1.636 -1.747 C24 GGX 24 GGX C25 C25 C 0 1 Y N N 10.691 51.209 36.031 8.973 0.632 -0.843 C25 GGX 25 GGX C26 C26 C 0 1 N N N 5.503 57.738 27.989 -3.247 1.469 -0.722 C26 GGX 26 GGX O27 O27 O 0 1 N N N 10.001 54.922 35.182 6.259 2.790 0.004 O27 GGX 27 GGX N28 N28 N 0 1 N N N 3.635 56.155 28.260 -3.290 -0.511 0.713 N28 GGX 28 GGX C29 C29 C 0 1 Y N N 4.825 58.260 26.766 -4.679 1.819 -0.411 C29 GGX 29 GGX C30 C30 C 0 1 N N N 3.949 55.077 27.450 -3.283 -1.455 -0.249 C30 GGX 30 GGX O31 O31 O 0 1 N N N 5.079 54.661 27.246 -2.642 -1.281 -1.264 O31 GGX 31 GGX C32 C32 C 0 1 N N S 2.745 54.452 26.818 -4.070 -2.726 -0.063 C32 GGX 32 GGX N33 N33 N 0 1 N N N 2.673 55.039 25.500 -4.479 -3.243 -1.371 N33 GGX 33 GGX C34 C34 C 0 1 N N N 1.529 55.765 25.228 -5.565 -4.034 -1.474 C34 GGX 34 GGX O35 O35 O 0 1 N N N 1.410 56.096 23.945 -5.941 -4.509 -2.676 O35 GGX 35 GGX C36 C36 C 0 1 N N N 0.467 57.142 23.969 -7.121 -5.354 -2.711 C36 GGX 36 GGX C37 C37 C 0 1 N N N 2.932 52.967 26.618 -3.199 -3.766 0.647 C37 GGX 37 GGX C38 C38 C 0 1 N N N 1.622 52.341 26.195 -2.850 -3.266 2.050 C38 GGX 38 GGX C39 C39 C 0 1 N N N 3.419 52.252 27.855 -3.965 -5.086 0.751 C39 GGX 39 GGX C40 C40 C 0 1 N N N 3.959 52.750 25.537 -1.913 -3.984 -0.152 C40 GGX 40 GGX O41 O41 O 0 1 N N N 0.665 56.112 26.026 -6.206 -4.318 -0.481 O41 GGX 41 GGX C42 C42 C 0 1 Y N N 3.556 58.798 26.831 -4.981 3.042 0.161 C42 GGX 42 GGX C43 C43 C 0 1 Y N N 2.967 59.301 25.692 -6.292 3.367 0.448 C43 GGX 43 GGX C44 C44 C 0 1 Y N N 3.625 59.266 24.477 -7.311 2.462 0.159 C44 GGX 44 GGX C45 C45 C 0 1 Y N N 4.894 58.721 24.405 -7.001 1.232 -0.419 C45 GGX 45 GGX C46 C46 C 0 1 Y N N 5.488 58.231 25.548 -5.687 0.919 -0.705 C46 GGX 46 GGX N47 N47 N 0 1 Y N N 11.135 50.006 35.669 9.078 0.884 0.447 N47 GGX 47 GGX C48 C48 C 0 1 Y N N 10.377 48.970 36.034 9.654 0.035 1.275 C48 GGX 48 GGX C49 C49 C 0 1 Y N N 9.200 49.100 36.745 10.174 -1.159 0.815 C49 GGX 49 GGX C50 C50 C 0 1 Y N N 8.774 50.362 37.104 10.083 -1.460 -0.536 C50 GGX 50 GGX C51 C51 C 0 1 Y N N 9.538 51.448 36.736 9.465 -0.545 -1.375 C51 GGX 51 GGX C52 C52 C 0 1 N N N 10.878 47.622 35.623 9.748 0.372 2.741 C52 GGX 52 GGX C53 C53 C 0 1 N N N 9.732 56.867 30.537 3.378 3.852 -2.089 C53 GGX 53 GGX O54 O54 O 0 1 N N N 4.439 55.576 31.765 -0.519 0.910 2.525 O54 GGX 54 GGX C55 C55 C 0 1 Y N N 2.957 59.777 23.304 -8.721 2.806 0.465 C55 GGX 55 GGX N56 N56 N 0 1 Y N N 2.208 60.879 23.498 -9.007 3.979 1.015 N56 GGX 56 GGX C57 C57 C 0 1 Y N N 1.563 61.349 22.423 -10.247 4.323 1.302 C57 GGX 57 GGX C58 C58 C 0 1 Y N N 1.644 60.754 21.181 -11.300 3.468 1.038 C58 GGX 58 GGX C59 C59 C 0 1 Y N N 2.422 59.628 21.004 -11.045 2.231 0.463 C59 GGX 59 GGX C60 C60 C 0 1 Y N N 3.095 59.120 22.092 -9.734 1.897 0.167 C60 GGX 60 GGX H2 H2 H 0 1 N N N 8.741 55.820 33.201 3.736 2.564 0.351 H2 GGX 61 GGX HN4 HN4 H 0 1 N N N 6.947 54.720 32.815 1.394 1.663 1.041 HN4 GGX 62 GGX H5 H5 H 0 1 N N N 6.502 53.633 30.063 1.010 -1.151 0.364 H5 GGX 63 GGX H6 H6 H 0 1 N N N 4.314 54.444 30.012 -1.016 -0.952 1.780 H6 GGX 64 GGX H7 H7 H 0 1 N N N 6.127 56.824 30.481 -0.650 1.472 -0.037 H7 GGX 65 GGX H7A H7A H 0 1 N N N 6.306 55.645 29.058 -1.022 -0.173 -0.609 H7A GGX 66 GGX H8 H8 H 0 1 N N N 4.038 57.586 29.610 -2.731 1.401 1.369 H8 GGX 67 GGX H11 H11 H 0 1 N N N 5.192 53.100 32.791 1.681 -0.234 3.195 H11 GGX 68 GGX H11A H11A H 0 0 N N N 4.651 52.370 31.259 1.043 -1.842 2.779 H11A GGX 69 GGX H12 H12 H 0 1 N N N 10.340 57.057 33.852 1.679 0.857 -2.145 H12 GGX 70 GGX H12A H12A H 0 0 N N N 11.236 58.037 32.643 1.418 2.249 -3.223 H12A GGX 71 GGX H12B H12B H 0 0 N N N 9.443 58.113 32.709 3.001 1.437 -3.186 H12B GGX 72 GGX H13 H13 H 0 1 N N N 11.862 55.762 30.595 1.704 3.947 0.020 H13 GGX 73 GGX H13A H13A H 0 0 N N N 12.331 56.618 32.103 0.704 3.704 -1.432 H13A GGX 74 GGX H13B H13B H 0 0 N N N 11.787 54.907 32.173 0.865 2.398 -0.234 H13B GGX 75 GGX H14 H14 H 0 1 N N N 6.951 52.106 33.983 3.932 0.413 2.558 H14 GGX 76 GGX H15 H15 H 0 1 N N N 8.729 50.437 34.187 6.208 -0.348 2.010 H15 GGX 77 GGX H16 H16 H 0 1 N N N 9.396 49.100 32.214 6.582 -2.656 1.238 H16 GGX 78 GGX H17 H17 H 0 1 N N N 8.250 49.494 30.086 4.680 -4.202 1.012 H17 GGX 79 GGX H18 H18 H 0 1 N N N 6.463 51.153 29.865 2.402 -3.440 1.556 H18 GGX 80 GGX H22 H22 H 0 1 N N N 11.597 51.342 33.028 6.559 -0.013 -3.372 H22 GGX 81 GGX H23 H23 H 0 1 N N N 10.408 52.876 31.273 4.048 0.130 -2.713 H23 GGX 82 GGX H24 H24 H 0 1 N N N 12.558 51.994 35.447 8.677 1.513 -2.764 H24 GGX 83 GGX H24A H24A H 0 0 N N N 11.544 53.100 36.418 8.528 2.644 -1.397 H24A GGX 84 GGX H26 H26 H 0 1 N N N 5.893 58.606 28.540 -2.690 2.380 -0.945 H26 GGX 85 GGX H26A H26A H 0 0 N N N 6.266 57.034 27.626 -3.214 0.803 -1.584 H26A GGX 86 GGX HN28 HN28 H 0 0 N N N 2.673 56.402 28.375 -3.740 -0.680 1.555 HN28 GGX 87 GGX H32 H32 H 0 1 N N N 1.857 54.613 27.447 -4.955 -2.521 0.539 H32 GGX 88 GGX HN33 HN33 H 0 0 N N N 3.404 54.927 24.827 -3.967 -3.017 -2.164 HN33 GGX 89 GGX H36 H36 H 0 1 N N N 0.221 57.391 25.012 -7.979 -4.797 -2.335 H36 GGX 90 GGX H36A H36A H 0 0 N N N 0.889 58.027 23.471 -7.313 -5.668 -3.737 H36A GGX 91 GGX H36B H36B H 0 0 N N N -0.446 56.825 23.443 -6.958 -6.233 -2.087 H36B GGX 92 GGX H38 H38 H 0 1 N N N 0.985 52.189 27.079 -3.767 -3.105 2.617 H38 GGX 93 GGX H38A H38A H 0 0 N N N 1.110 53.007 25.485 -2.235 -4.009 2.558 H38A GGX 94 GGX H38B H38B H 0 0 N N N 1.818 51.372 25.713 -2.300 -2.328 1.975 H38B GGX 95 GGX H39 H39 H 0 1 N N N 3.537 51.180 27.637 -4.213 -5.442 -0.249 H39 GGX 96 GGX H39A H39A H 0 0 N N N 4.387 52.672 28.164 -3.345 -5.826 1.257 H39A GGX 97 GGX H39B H39B H 0 0 N N N 2.687 52.382 28.666 -4.882 -4.931 1.320 H39B GGX 98 GGX H40 H40 H 0 1 N N N 3.458 52.697 24.559 -1.367 -3.043 -0.226 H40 GGX 99 GGX H40A H40A H 0 0 N N N 4.674 53.586 25.537 -1.293 -4.724 0.354 H40A GGX 100 GGX H40B H40B H 0 0 N N N 4.495 51.808 25.725 -2.161 -4.340 -1.151 H40B GGX 101 GGX H42 H42 H 0 1 N N N 3.026 58.825 27.772 -4.190 3.742 0.385 H42 GGX 102 GGX H43 H43 H 0 1 N N N 1.977 59.729 25.749 -6.526 4.322 0.896 H43 GGX 103 GGX H45 H45 H 0 1 N N N 5.416 58.680 23.460 -7.787 0.527 -0.644 H45 GGX 104 GGX H46 H46 H 0 1 N N N 6.485 57.818 25.495 -5.446 -0.032 -1.156 H46 GGX 105 GGX H49 H49 H 0 1 N N N 8.623 48.228 37.015 10.646 -1.850 1.498 H49 GGX 106 GGX H50 H50 H 0 1 N N N 7.859 50.496 37.663 10.481 -2.386 -0.924 H50 GGX 107 GGX H51 H51 H 0 1 N N N 9.240 52.453 36.994 9.372 -0.749 -2.432 H51 GGX 108 GGX H52 H52 H 0 1 N N N 11.001 47.593 34.530 8.864 -0.004 3.257 H52 GGX 109 GGX H52A H52A H 0 0 N N N 11.847 47.428 36.106 10.639 -0.091 3.164 H52A GGX 110 GGX H52B H52B H 0 0 N N N 10.154 46.853 35.930 9.807 1.454 2.863 H52B GGX 111 GGX H53 H53 H 0 1 N N N 9.609 57.958 30.610 4.248 3.469 -2.623 H53 GGX 112 GGX H53A H53A H 0 0 N N N 10.456 56.632 29.743 2.735 4.392 -2.783 H53A GGX 113 GGX H53B H53B H 0 0 N N N 8.763 56.404 30.299 3.706 4.526 -1.297 H53B GGX 114 GGX HO54 HO54 H 0 0 N N N 5.093 55.706 32.441 -0.058 1.735 2.321 HO54 GGX 115 GGX H57 H57 H 0 1 N N N 0.952 62.233 22.533 -10.442 5.286 1.749 H57 GGX 116 GGX H58 H58 H 0 1 N N N 1.098 61.170 20.347 -12.312 3.759 1.277 H58 GGX 117 GGX H59 H59 H 0 1 N N N 2.501 59.157 20.035 -11.851 1.545 0.247 H59 GGX 118 GGX H60 H60 H 0 1 N N N 3.711 58.237 22.004 -9.500 0.945 -0.284 H60 GGX 119 # 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 GGX N1 C2 SING N N 1 GGX N1 C20 SING N N 2 GGX N1 C23 SING N N 3 GGX C2 C3 SING N N 4 GGX C2 C9 SING N N 5 GGX C3 N4 SING N N 6 GGX C3 O10 DOUB N N 7 GGX N4 C5 SING N N 8 GGX C5 C6 SING N N 9 GGX C5 C11 SING N N 10 GGX C6 C7 SING N N 11 GGX C6 O54 SING N N 12 GGX C7 C8 SING N N 13 GGX C8 C26 SING N N 14 GGX C8 N28 SING N N 15 GGX C9 C12 SING N N 16 GGX C9 C13 SING N N 17 GGX C9 C53 SING N N 18 GGX C11 C19 SING N N 19 GGX C14 C15 DOUB Y N 20 GGX C14 C19 SING Y N 21 GGX C15 C16 SING Y N 22 GGX C16 C17 DOUB Y N 23 GGX C17 C18 SING Y N 24 GGX C18 C19 DOUB Y N 25 GGX C20 N21 SING N N 26 GGX C20 O27 DOUB N N 27 GGX N21 C22 SING N N 28 GGX N21 C24 SING N N 29 GGX C22 C23 DOUB N N 30 GGX C24 C25 SING N N 31 GGX C25 N47 DOUB Y N 32 GGX C25 C51 SING Y N 33 GGX C26 C29 SING N N 34 GGX N28 C30 SING N N 35 GGX C29 C42 DOUB Y N 36 GGX C29 C46 SING Y N 37 GGX C30 O31 DOUB N N 38 GGX C30 C32 SING N N 39 GGX C32 N33 SING N N 40 GGX C32 C37 SING N N 41 GGX N33 C34 SING N N 42 GGX C34 O35 SING N N 43 GGX C34 O41 DOUB N N 44 GGX O35 C36 SING N N 45 GGX C37 C38 SING N N 46 GGX C37 C39 SING N N 47 GGX C37 C40 SING N N 48 GGX C42 C43 SING Y N 49 GGX C43 C44 DOUB Y N 50 GGX C44 C45 SING Y N 51 GGX C44 C55 SING Y N 52 GGX C45 C46 DOUB Y N 53 GGX N47 C48 SING Y N 54 GGX C48 C49 DOUB Y N 55 GGX C48 C52 SING N N 56 GGX C49 C50 SING Y N 57 GGX C50 C51 DOUB Y N 58 GGX C55 N56 DOUB Y N 59 GGX C55 C60 SING Y N 60 GGX N56 C57 SING Y N 61 GGX C57 C58 DOUB Y N 62 GGX C58 C59 SING Y N 63 GGX C59 C60 DOUB Y N 64 GGX C2 H2 SING N N 65 GGX N4 HN4 SING N N 66 GGX C5 H5 SING N N 67 GGX C6 H6 SING N N 68 GGX C7 H7 SING N N 69 GGX C7 H7A SING N N 70 GGX C8 H8 SING N N 71 GGX C11 H11 SING N N 72 GGX C11 H11A SING N N 73 GGX C12 H12 SING N N 74 GGX C12 H12A SING N N 75 GGX C12 H12B SING N N 76 GGX C13 H13 SING N N 77 GGX C13 H13A SING N N 78 GGX C13 H13B SING N N 79 GGX C14 H14 SING N N 80 GGX C15 H15 SING N N 81 GGX C16 H16 SING N N 82 GGX C17 H17 SING N N 83 GGX C18 H18 SING N N 84 GGX C22 H22 SING N N 85 GGX C23 H23 SING N N 86 GGX C24 H24 SING N N 87 GGX C24 H24A SING N N 88 GGX C26 H26 SING N N 89 GGX C26 H26A SING N N 90 GGX N28 HN28 SING N N 91 GGX C32 H32 SING N N 92 GGX N33 HN33 SING N N 93 GGX C36 H36 SING N N 94 GGX C36 H36A SING N N 95 GGX C36 H36B SING N N 96 GGX C38 H38 SING N N 97 GGX C38 H38A SING N N 98 GGX C38 H38B SING N N 99 GGX C39 H39 SING N N 100 GGX C39 H39A SING N N 101 GGX C39 H39B SING N N 102 GGX C40 H40 SING N N 103 GGX C40 H40A SING N N 104 GGX C40 H40B SING N N 105 GGX C42 H42 SING N N 106 GGX C43 H43 SING N N 107 GGX C45 H45 SING N N 108 GGX C46 H46 SING N N 109 GGX C49 H49 SING N N 110 GGX C50 H50 SING N N 111 GGX C51 H51 SING N N 112 GGX C52 H52 SING N N 113 GGX C52 H52A SING N N 114 GGX C52 H52B SING N N 115 GGX C53 H53 SING N N 116 GGX C53 H53A SING N N 117 GGX C53 H53B SING N N 118 GGX O54 HO54 SING N N 119 GGX C57 H57 SING N N 120 GGX C58 H58 SING N N 121 GGX C59 H59 SING N N 122 GGX C60 H60 SING N N 123 # 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 GGX SMILES ACDLabs 10.04 "O=C(OC)NC(C(=O)NC(Cc2ccc(c1ncccc1)cc2)CC(O)C(NC(=O)C(N3C=CN(C3=O)Cc4nc(ccc4)C)C(C)(C)C)Cc5ccccc5)C(C)(C)C" GGX SMILES_CANONICAL CACTVS 3.341 "COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N2C=CN(Cc3cccc(C)n3)C2=O)C(C)(C)C)Cc4ccc(cc4)c5ccccn5)C(C)(C)C" GGX SMILES CACTVS 3.341 "COC(=O)N[CH](C(=O)N[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](N2C=CN(Cc3cccc(C)n3)C2=O)C(C)(C)C)Cc4ccc(cc4)c5ccccn5)C(C)(C)C" GGX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1cccc(n1)CN2C=CN(C2=O)[C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](C[C@@H](Cc4ccc(cc4)c5ccccn5)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)C(C)(C)C" GGX SMILES "OpenEye OEToolkits" 1.5.0 "Cc1cccc(n1)CN2C=CN(C2=O)C(C(=O)NC(Cc3ccccc3)C(CC(Cc4ccc(cc4)c5ccccn5)NC(=O)C(C(C)(C)C)NC(=O)OC)O)C(C)(C)C" GGX InChI InChI 1.03 ;InChI=1S/C47H59N7O6/c1-31-15-14-18-35(49-31)30-53-25-26-54(45(53)59)41(47(5,6)7)43(57)51-38(28-32-16-10-9-11-17-32)39(55)29-36(50-42(56)40(46(2,3)4)52-44(58)60-8)27-33-20-22-34(23-21-33)37-19-12-13-24-48-37/h9-26,36,38-41,55H,27-30H2,1-8H3,(H,50,56)(H,51,57)(H,52,58)/t36-,38+,39+,40-,41-/m1/s1 ; GGX InChIKey InChI 1.03 BTNNHZWTVQDFCK-YPINIOOUSA-N # 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 GGX "SYSTEMATIC NAME" ACDLabs 10.04 "methyl [(1S)-1-{[(1R,3S,4S)-4-{[(2S)-3,3-dimethyl-2-{3-[(6-methylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazol-1-yl}butanoyl]amino}-3-hydroxy-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate" GGX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methylpyridin-2-yl)methyl]-2-oxo-imidazol-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GGX "Create component" 2009-05-13 RCSB GGX "Modify aromatic_flag" 2011-06-04 RCSB GGX "Modify descriptor" 2011-06-04 RCSB #