data_GGV # _chem_comp.id GGV _chem_comp.name "methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-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 "C49 H63 N7 O7" _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 862.067 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GGV _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 3GGV _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 GGV C C C 0 1 N N N 11.584 2.997 3.820 -7.695 3.468 4.829 C GGV 1 GGV N N N 0 1 N N N 12.046 -0.258 5.085 -5.160 2.389 2.454 N GGV 2 GGV O O O 0 1 N N N 11.892 1.606 3.830 -6.438 2.945 4.325 O GGV 3 GGV C3 C3 C 0 1 N N N 11.929 1.109 5.100 -6.302 2.865 2.987 C3 GGV 4 GGV O4 O4 O 0 1 N N N 11.889 1.788 6.123 -7.209 3.223 2.262 O4 GGV 5 GGV C6 C6 C 0 1 N N S 12.635 -0.868 6.258 -5.012 2.302 0.999 C6 GGV 6 GGV C7 C7 C 0 1 N N N 13.887 -1.547 5.757 -4.003 1.235 0.659 C7 GGV 7 GGV O8 O8 O 0 1 N N N 13.859 -2.516 5.014 -3.141 0.940 1.459 O8 GGV 8 GGV N9 N9 N 0 1 N N N 15.023 -0.910 6.245 -4.061 0.609 -0.533 N9 GGV 9 GGV C10 C10 C 0 1 N N R 16.371 -1.130 5.774 -3.151 -0.503 -0.820 C10 GGV 10 GGV C11 C11 C 0 1 N N N 16.931 -2.473 6.210 -1.704 -0.016 -0.728 C11 GGV 11 GGV C12 C12 C 0 1 N N S 16.586 -2.944 7.618 -1.442 1.016 -1.828 C12 GGV 12 GGV O13 O13 O 0 1 N N N 17.359 -2.201 8.565 -1.548 0.386 -3.106 O13 GGV 13 GGV C14 C14 C 0 1 N N S 16.812 -4.465 7.749 -0.036 1.595 -1.659 C14 GGV 14 GGV C15 C15 C 0 1 N N N 16.140 -5.010 8.984 0.225 2.626 -2.759 C15 GGV 15 GGV C16 C16 C 0 1 Y N N 16.378 -6.466 9.223 1.560 3.285 -2.522 C16 GGV 16 GGV C17 C17 C 0 1 Y N N 15.678 -7.429 8.532 2.705 2.745 -3.077 C17 GGV 17 GGV C18 C18 C 0 1 Y N N 15.914 -8.766 8.780 3.929 3.349 -2.860 C18 GGV 18 GGV C19 C19 C 0 1 Y N N 16.842 -9.168 9.716 4.008 4.494 -2.089 C19 GGV 19 GGV C20 C20 C 0 1 Y N N 17.533 -8.205 10.411 2.863 5.034 -1.535 C20 GGV 20 GGV C21 C21 C 0 1 Y N N 17.301 -6.867 10.166 1.638 4.432 -1.755 C21 GGV 21 GGV N22 N22 N 0 1 N N N 18.194 -4.906 7.725 0.951 0.517 -1.756 N22 GGV 22 GGV C23 C23 C 0 1 N N N 18.642 -5.740 6.717 2.155 0.650 -1.166 C23 GGV 23 GGV O24 O24 O 0 1 N N N 17.944 -6.223 5.833 2.440 1.683 -0.597 O24 GGV 24 GGV C25 C25 C 0 1 N N S 20.125 -6.003 6.811 3.147 -0.484 -1.212 C25 GGV 25 GGV N26 N26 N 0 1 N N N 20.208 -7.354 7.360 4.421 -0.041 -0.640 N26 GGV 26 GGV C27 C27 C 0 1 N N N 19.546 -8.463 6.892 4.597 0.539 0.607 C27 GGV 27 GGV C28 C28 C 0 1 N N N 19.851 -9.498 7.676 5.891 0.798 0.758 C28 GGV 28 GGV N29 N29 N 0 1 N N N 20.695 -9.035 8.636 6.547 0.384 -0.392 N29 GGV 29 GGV C30 C30 C 0 1 N N N 21.248 -9.870 9.679 7.986 0.484 -0.646 C30 GGV 30 GGV C31 C31 C 0 1 Y N N 20.253 -10.453 10.647 8.670 -0.769 -0.161 C31 GGV 31 GGV C32 C32 C 0 1 Y N N 19.982 -9.829 11.851 8.917 -1.799 -1.048 C32 GGV 32 GGV C33 C33 C 0 1 Y N N 19.068 -10.388 12.724 9.546 -2.947 -0.591 C33 GGV 33 GGV C34 C34 C 0 1 Y N N 18.453 -11.562 12.361 9.905 -3.016 0.746 C34 GGV 34 GGV C35 C35 C 0 1 Y N N 18.774 -12.128 11.143 9.625 -1.945 1.574 C35 GGV 35 GGV N36 N36 N 0 1 Y N N 19.658 -11.597 10.289 9.030 -0.867 1.104 N36 GGV 36 GGV C37 C37 C 0 1 N N N 18.142 -13.405 10.686 10.010 -2.009 3.030 C37 GGV 37 GGV C38 C38 C 0 1 N N N 17.530 -13.175 9.323 9.595 -0.710 3.724 C38 GGV 38 GGV C39 C39 C 0 1 N N N 17.123 -13.952 11.667 9.302 -3.191 3.693 C39 GGV 39 GGV O40 O40 O 0 1 N N N 19.146 -14.397 10.549 11.425 -2.178 3.141 O40 GGV 40 GGV C41 C41 C 0 1 N N N 20.945 -7.686 8.473 5.628 -0.132 -1.232 C41 GGV 41 GGV O42 O42 O 0 1 N N N 21.647 -6.947 9.148 5.850 -0.597 -2.336 O42 GGV 42 GGV C43 C43 C 0 1 N N N 20.810 -5.700 5.475 2.608 -1.666 -0.403 C43 GGV 43 GGV C44 C44 C 0 1 N N N 20.294 -4.375 4.947 1.348 -2.213 -1.076 C44 GGV 44 GGV C45 C45 C 0 1 N N N 22.300 -5.612 5.683 3.670 -2.765 -0.338 C45 GGV 45 GGV C46 C46 C 0 1 N N N 20.616 -6.755 4.412 2.268 -1.201 1.015 C46 GGV 46 GGV C47 C47 C 0 1 N N N 16.524 -1.074 4.258 -3.378 -1.624 0.197 C47 GGV 47 GGV C48 C48 C 0 1 Y N N 15.837 0.034 3.518 -4.765 -2.187 0.023 C48 GGV 48 GGV C49 C49 C 0 1 Y N N 15.260 -0.224 2.291 -4.975 -3.245 -0.843 C49 GGV 49 GGV C50 C50 C 0 1 Y N N 14.628 0.765 1.568 -6.242 -3.766 -1.006 C50 GGV 50 GGV C51 C51 C 0 1 Y N N 14.547 2.055 2.057 -7.312 -3.224 -0.296 C51 GGV 51 GGV C52 C52 C 0 1 Y N N 15.124 2.295 3.289 -7.095 -2.158 0.575 C52 GGV 52 GGV C53 C53 C 0 1 Y N N 15.764 1.313 4.014 -5.822 -1.649 0.734 C53 GGV 53 GGV C54 C54 C 0 1 Y N N 13.918 3.150 1.305 -8.677 -3.779 -0.467 C54 GGV 54 GGV C55 C55 C 0 1 Y N N 13.994 4.452 1.772 -9.740 -3.230 0.247 C55 GGV 55 GGV C56 C56 C 0 1 Y N N 13.418 5.456 1.025 -11.008 -3.759 0.076 C56 GGV 56 GGV C57 C57 C 0 1 Y N N 12.779 5.141 -0.158 -11.171 -4.819 -0.804 C57 GGV 57 GGV C58 C58 C 0 1 Y N N 12.741 3.825 -0.556 -10.071 -5.314 -1.480 C58 GGV 58 GGV N59 N59 N 0 1 Y N N 13.300 2.832 0.145 -8.876 -4.790 -1.303 N59 GGV 59 GGV C60 C60 C 0 1 N N N 11.656 -1.745 7.035 -4.532 3.649 0.454 C60 GGV 60 GGV C61 C61 C 0 1 N N N 10.845 -2.657 6.159 -3.133 3.949 0.995 C61 GGV 61 GGV C62 C62 C 0 1 N N N 12.383 -2.610 8.036 -4.486 3.593 -1.075 C62 GGV 62 GGV C63 C63 C 0 1 N N N 10.682 -0.852 7.762 -5.498 4.751 0.895 C63 GGV 63 GGV H H H 0 1 N N N 11.505 3.363 4.854 -7.841 4.483 4.459 H GGV 64 GGV HA HA H 0 1 N N N 12.382 3.545 3.297 -8.515 2.835 4.489 HA GGV 65 GGV HB HB H 0 1 N N N 10.628 3.157 3.300 -7.673 3.479 5.919 HB GGV 66 GGV HN HN H 0 1 N N N 11.740 -0.804 4.305 -4.436 2.103 3.033 HN GGV 67 GGV H6 H6 H 0 1 N N N 12.902 -0.132 7.031 -5.973 2.050 0.550 H6 GGV 68 GGV HN9 HN9 H 0 1 N N N 14.896 -0.246 6.982 -4.704 0.894 -1.201 HN9 GGV 69 GGV H10 H10 H 0 1 N N N 16.927 -0.298 6.231 -3.344 -0.880 -1.825 H10 GGV 70 GGV H11 H11 H 0 1 N N N 16.538 -3.227 5.513 -1.536 0.442 0.247 H11 GGV 71 GGV H11A H11A H 0 0 N N N 18.024 -2.346 6.207 -1.027 -0.861 -0.854 H11A GGV 72 GGV H12 H12 H 0 1 N N N 15.521 -2.761 7.824 -2.177 1.818 -1.755 H12 GGV 73 GGV HO13 HO13 H 0 0 N N N 18.224 -2.036 8.209 -0.923 -0.339 -3.241 HO13 GGV 74 GGV H14 H14 H 0 1 N N N 16.353 -4.872 6.836 0.045 2.075 -0.684 H14 GGV 75 GGV H15 H15 H 0 1 N N N 16.529 -4.457 9.852 0.232 2.129 -3.729 H15 GGV 76 GGV H15A H15A H 0 0 N N N 15.057 -4.885 8.837 -0.561 3.381 -2.743 H15A GGV 77 GGV H17 H17 H 0 1 N N N 14.944 -7.138 7.795 2.644 1.851 -3.679 H17 GGV 78 GGV H18 H18 H 0 1 N N N 15.360 -9.512 8.229 4.824 2.927 -3.292 H18 GGV 79 GGV H19 H19 H 0 1 N N N 17.022 -10.217 9.899 4.965 4.965 -1.918 H19 GGV 80 GGV H20 H20 H 0 1 N N N 18.262 -8.497 11.153 2.924 5.928 -0.932 H20 GGV 81 GGV H21 H21 H 0 1 N N N 17.851 -6.122 10.722 0.743 4.857 -1.326 H21 GGV 82 GGV HN22 HN22 H 0 0 N N N 18.825 -4.606 8.440 0.738 -0.293 -2.246 HN22 GGV 83 GGV H25 H25 H 0 1 N N N 20.697 -5.342 7.479 3.299 -0.791 -2.246 H25 GGV 84 GGV H27 H27 H 0 1 N N N 18.890 -8.492 6.035 3.819 0.744 1.328 H27 GGV 85 GGV H28 H28 H 0 1 N N N 19.495 -10.512 7.569 6.352 1.251 1.624 H28 GGV 86 GGV H30 H30 H 0 1 N N N 21.763 -10.710 9.190 8.159 0.601 -1.716 H30 GGV 87 GGV H30A H30A H 0 0 N N N 21.903 -9.217 10.274 8.389 1.346 -0.116 H30A GGV 88 GGV H32 H32 H 0 1 N N N 20.483 -8.908 12.108 8.623 -1.712 -2.083 H32 GGV 89 GGV H33 H33 H 0 1 N N N 18.843 -9.914 13.668 9.752 -3.769 -1.262 H33 GGV 90 GGV H34 H34 H 0 1 N N N 17.733 -12.032 13.015 10.397 -3.895 1.136 H34 GGV 91 GGV H38 H38 H 0 1 N N N 16.435 -13.119 9.417 8.517 -0.581 3.639 H38 GGV 92 GGV H38A H38A H 0 0 N N N 17.911 -12.231 8.905 9.874 -0.756 4.777 H38A GGV 93 GGV H38B H38B H 0 0 N N N 17.799 -14.007 8.656 10.100 0.132 3.251 H38B GGV 94 GGV H39 H39 H 0 1 N N N 17.595 -14.084 12.652 9.597 -4.116 3.199 H39 GGV 95 GGV H39A H39A H 0 0 N N N 16.284 -13.246 11.755 9.580 -3.237 4.746 H39A GGV 96 GGV H39B H39B H 0 0 N N N 16.751 -14.922 11.306 8.223 -3.062 3.608 H39B GGV 97 GGV HO40 HO40 H 0 0 N N N 19.249 -14.619 9.631 11.759 -2.982 2.722 HO40 GGV 98 GGV H44 H44 H 0 1 N N N 20.169 -3.670 5.782 1.594 -2.559 -2.080 H44 GGV 99 GGV H44A H44A H 0 0 N N N 21.014 -3.963 4.225 0.955 -3.044 -0.491 H44A GGV 100 GGV H44B H44B H 0 0 N N N 19.325 -4.531 4.451 0.597 -1.424 -1.138 H44B GGV 101 GGV H45 H45 H 0 1 N N N 22.806 -5.591 4.707 4.568 -2.375 0.142 H45 GGV 102 GGV H45A H45A H 0 0 N N N 22.539 -4.694 6.240 3.286 -3.607 0.238 H45A GGV 103 GGV H45B H45B H 0 0 N N N 22.643 -6.487 6.254 3.912 -3.096 -1.348 H45B GGV 104 GGV H46 H46 H 0 1 N N N 20.569 -6.276 3.423 1.521 -0.408 0.968 H46 GGV 105 GGV H46A H46A H 0 0 N N N 21.460 -7.460 4.437 1.871 -2.040 1.587 H46A GGV 106 GGV H46B H46B H 0 0 N N N 19.678 -7.298 4.601 3.168 -0.824 1.499 H46B GGV 107 GGV H47 H47 H 0 1 N N N 17.600 -0.971 4.053 -2.642 -2.412 0.039 H47 GGV 108 GGV H47A H47A H 0 0 N N N 16.040 -1.993 3.895 -3.272 -1.225 1.206 H47A GGV 109 GGV H49 H49 H 0 1 N N N 15.305 -1.225 1.888 -4.145 -3.664 -1.393 H49 GGV 110 GGV H50 H50 H 0 1 N N N 14.191 0.529 0.609 -6.405 -4.592 -1.683 H50 GGV 111 GGV H52 H52 H 0 1 N N N 15.071 3.292 3.701 -7.920 -1.734 1.128 H52 GGV 112 GGV H53 H53 H 0 1 N N N 16.207 1.549 4.970 -5.651 -0.826 1.412 H53 GGV 113 GGV H55 H55 H 0 1 N N N 14.495 4.675 2.703 -9.577 -2.405 0.924 H55 GGV 114 GGV H56 H56 H 0 1 N N N 13.466 6.481 1.362 -11.852 -3.355 0.616 H56 GGV 115 GGV H57 H57 H 0 1 N N N 12.319 5.912 -0.758 -12.148 -5.253 -0.959 H57 GGV 116 GGV H58 H58 H 0 1 N N N 12.236 3.582 -1.479 -10.195 -6.139 -2.166 H58 GGV 117 GGV H61 H61 H 0 1 N N N 10.647 -2.162 5.197 -2.446 3.164 0.681 H61 GGV 118 GGV H61A H61A H 0 0 N N N 11.403 -3.588 5.983 -2.792 4.909 0.607 H61A GGV 119 GGV H61B H61B H 0 0 N N N 9.891 -2.889 6.655 -3.166 3.989 2.084 H61B GGV 120 GGV H62 H62 H 0 1 N N N 12.560 -3.605 7.602 -5.496 3.460 -1.464 H62 GGV 121 GGV H62A H62A H 0 0 N N N 13.347 -2.145 8.291 -4.069 4.524 -1.460 H62A GGV 122 GGV H62B H62B H 0 0 N N N 11.772 -2.711 8.945 -3.862 2.757 -1.389 H62B GGV 123 GGV H63 H63 H 0 1 N N N 11.065 -0.635 8.770 -5.530 4.790 1.984 H63 GGV 124 GGV H63A H63A H 0 0 N N N 10.561 0.089 7.205 -5.156 5.710 0.507 H63A GGV 125 GGV H63B H63B H 0 0 N N N 9.709 -1.359 7.841 -6.494 4.537 0.509 H63B GGV 126 # 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 GGV C O SING N N 1 GGV N C3 SING N N 2 GGV N C6 SING N N 3 GGV O C3 SING N N 4 GGV C3 O4 DOUB N N 5 GGV C6 C7 SING N N 6 GGV C6 C60 SING N N 7 GGV C7 O8 DOUB N N 8 GGV C7 N9 SING N N 9 GGV N9 C10 SING N N 10 GGV C10 C11 SING N N 11 GGV C10 C47 SING N N 12 GGV C11 C12 SING N N 13 GGV C12 O13 SING N N 14 GGV C12 C14 SING N N 15 GGV C14 C15 SING N N 16 GGV C14 N22 SING N N 17 GGV C15 C16 SING N N 18 GGV C16 C17 DOUB Y N 19 GGV C16 C21 SING Y N 20 GGV C17 C18 SING Y N 21 GGV C18 C19 DOUB Y N 22 GGV C19 C20 SING Y N 23 GGV C20 C21 DOUB Y N 24 GGV N22 C23 SING N N 25 GGV C23 O24 DOUB N N 26 GGV C23 C25 SING N N 27 GGV C25 N26 SING N N 28 GGV C25 C43 SING N N 29 GGV N26 C27 SING N N 30 GGV N26 C41 SING N N 31 GGV C27 C28 DOUB N N 32 GGV C28 N29 SING N N 33 GGV N29 C30 SING N N 34 GGV N29 C41 SING N N 35 GGV C30 C31 SING N N 36 GGV C31 C32 DOUB Y N 37 GGV C31 N36 SING Y N 38 GGV C32 C33 SING Y N 39 GGV C33 C34 DOUB Y N 40 GGV C34 C35 SING Y N 41 GGV C35 N36 DOUB Y N 42 GGV C35 C37 SING N N 43 GGV C37 C38 SING N N 44 GGV C37 C39 SING N N 45 GGV C37 O40 SING N N 46 GGV C41 O42 DOUB N N 47 GGV C43 C44 SING N N 48 GGV C43 C45 SING N N 49 GGV C43 C46 SING N N 50 GGV C47 C48 SING N N 51 GGV C48 C49 DOUB Y N 52 GGV C48 C53 SING Y N 53 GGV C49 C50 SING Y N 54 GGV C50 C51 DOUB Y N 55 GGV C51 C52 SING Y N 56 GGV C51 C54 SING Y N 57 GGV C52 C53 DOUB Y N 58 GGV C54 C55 DOUB Y N 59 GGV C54 N59 SING Y N 60 GGV C55 C56 SING Y N 61 GGV C56 C57 DOUB Y N 62 GGV C57 C58 SING Y N 63 GGV C58 N59 DOUB Y N 64 GGV C60 C61 SING N N 65 GGV C60 C62 SING N N 66 GGV C60 C63 SING N N 67 GGV C H SING N N 68 GGV C HA SING N N 69 GGV C HB SING N N 70 GGV N HN SING N N 71 GGV C6 H6 SING N N 72 GGV N9 HN9 SING N N 73 GGV C10 H10 SING N N 74 GGV C11 H11 SING N N 75 GGV C11 H11A SING N N 76 GGV C12 H12 SING N N 77 GGV O13 HO13 SING N N 78 GGV C14 H14 SING N N 79 GGV C15 H15 SING N N 80 GGV C15 H15A SING N N 81 GGV C17 H17 SING N N 82 GGV C18 H18 SING N N 83 GGV C19 H19 SING N N 84 GGV C20 H20 SING N N 85 GGV C21 H21 SING N N 86 GGV N22 HN22 SING N N 87 GGV C25 H25 SING N N 88 GGV C27 H27 SING N N 89 GGV C28 H28 SING N N 90 GGV C30 H30 SING N N 91 GGV C30 H30A SING N N 92 GGV C32 H32 SING N N 93 GGV C33 H33 SING N N 94 GGV C34 H34 SING N N 95 GGV C38 H38 SING N N 96 GGV C38 H38A SING N N 97 GGV C38 H38B SING N N 98 GGV C39 H39 SING N N 99 GGV C39 H39A SING N N 100 GGV C39 H39B SING N N 101 GGV O40 HO40 SING N N 102 GGV C44 H44 SING N N 103 GGV C44 H44A SING N N 104 GGV C44 H44B SING N N 105 GGV C45 H45 SING N N 106 GGV C45 H45A SING N N 107 GGV C45 H45B SING N N 108 GGV C46 H46 SING N N 109 GGV C46 H46A SING N N 110 GGV C46 H46B SING N N 111 GGV C47 H47 SING N N 112 GGV C47 H47A SING N N 113 GGV C49 H49 SING N N 114 GGV C50 H50 SING N N 115 GGV C52 H52 SING N N 116 GGV C53 H53 SING N N 117 GGV C55 H55 SING N N 118 GGV C56 H56 SING N N 119 GGV C57 H57 SING N N 120 GGV C58 H58 SING N N 121 GGV C61 H61 SING N N 122 GGV C61 H61A SING N N 123 GGV C61 H61B SING N N 124 GGV C62 H62 SING N N 125 GGV C62 H62A SING N N 126 GGV C62 H62B SING N N 127 GGV C63 H63 SING N N 128 GGV C63 H63A SING N N 129 GGV C63 H63B SING N N 130 # 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 GGV 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(O)(C)C)C(C)(C)C)Cc5ccccc5)C(C)(C)C" GGV 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(n3)C(C)(C)O)C2=O)C(C)(C)C)Cc4ccc(cc4)c5ccccn5)C(C)(C)C" GGV SMILES CACTVS 3.341 "COC(=O)N[CH](C(=O)N[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](N2C=CN(Cc3cccc(n3)C(C)(C)O)C2=O)C(C)(C)C)Cc4ccc(cc4)c5ccccn5)C(C)(C)C" GGV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)[C@@H](C(=O)N[C@H](Cc1ccc(cc1)c2ccccn2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)[C@H](C(C)(C)C)N4C=CN(C4=O)Cc5cccc(n5)C(C)(C)O)O)NC(=O)OC" GGV SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)C(C(=O)NC(Cc1ccc(cc1)c2ccccn2)CC(C(Cc3ccccc3)NC(=O)C(C(C)(C)C)N4C=CN(C4=O)Cc5cccc(n5)C(C)(C)O)O)NC(=O)OC" GGV InChI InChI 1.03 ;InChI=1S/C49H63N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-27,36,38-39,41-42,57,62H,28-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1 ; GGV InChIKey InChI 1.03 DGOQHVJXKUNDDW-MTXKAQRHSA-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 GGV "SYSTEMATIC NAME" ACDLabs 10.04 "methyl [(1S)-1-{[(1R,3S,4S)-3-hydroxy-4-{[(2S)-2-(3-{[6-(1-hydroxy-1-methylethyl)pyridin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-(4-pyridin-2-ylbenzyl)pentyl]carbamoyl}-2,2-dimethylpropyl]carbamate" GGV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl]-2-oxo-imidazol-1-yl]-3,3-dimethyl-butanoyl]amino]-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 GGV "Create component" 2009-05-13 RCSB GGV "Modify aromatic_flag" 2011-06-04 RCSB GGV "Modify descriptor" 2011-06-04 RCSB #