data_GR8 # _chem_comp.id GR8 _chem_comp.name "(2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H42 F2 N4 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-09 _chem_comp.pdbx_modified_date 2018-05-25 _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 720.847 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GR8 _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 6CDJ _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 GR8 S51 S1 S 0 1 Y N N 11.724 16.809 18.167 8.296 -0.892 -0.149 S51 GR8 1 GR8 N52 N1 N 0 1 Y N N 11.237 17.457 20.566 7.515 1.236 -1.240 N52 GR8 2 GR8 C53 C1 C 0 1 Y N N 10.779 16.664 19.643 8.606 0.714 -0.795 C53 GR8 3 GR8 N54 N2 N 0 1 N N N 9.755 15.870 19.761 9.842 1.327 -0.823 N54 GR8 4 GR8 C55 C2 C 0 1 N N N 9.371 14.964 18.686 9.980 2.671 -1.389 C55 GR8 5 GR8 C56 C3 C 0 1 N N N 7.854 14.921 18.550 11.151 3.526 -0.901 C56 GR8 6 GR8 C57 C4 C 0 1 N N N 8.684 15.609 17.501 11.173 2.930 -2.311 C57 GR8 7 GR8 C2 C5 C 0 1 Y N N 12.290 18.184 20.231 6.383 0.511 -1.143 C2 GR8 8 GR8 C3 C6 C 0 1 Y N N 12.780 17.970 18.948 6.587 -0.739 -0.551 C3 GR8 9 GR8 C4 C7 C 0 1 Y N N 13.865 18.597 18.461 5.522 -1.617 -0.373 C4 GR8 10 GR8 C5 C8 C 0 1 Y N N 14.512 19.532 19.262 4.255 -1.261 -0.779 C5 GR8 11 GR8 C6 C9 C 0 1 Y N N 14.072 19.770 20.560 4.038 -0.024 -1.367 C6 GR8 12 GR8 C7 C10 C 0 1 Y N N 12.988 19.030 21.028 5.076 0.854 -1.550 C7 GR8 13 GR8 S8 S2 S 0 1 N N N 15.841 20.456 18.590 2.910 -2.377 -0.551 S8 GR8 14 GR8 O9 O1 O 0 1 N N N 16.703 20.895 19.674 1.992 -2.119 -1.605 O9 GR8 15 GR8 O10 O2 O 0 1 N N N 16.459 19.652 17.515 3.484 -3.655 -0.317 O10 GR8 16 GR8 N11 N3 N 0 1 N N N 15.262 21.816 17.874 2.145 -1.943 0.852 N11 GR8 17 GR8 C12 C11 C 0 1 N N N 14.301 21.627 16.804 2.474 -2.625 2.106 C12 GR8 18 GR8 C13 C12 C 0 1 N N N 14.463 22.662 15.671 3.135 -1.634 3.067 C13 GR8 19 GR8 C14 C13 C 0 1 N N N 15.875 22.499 15.092 3.402 -2.323 4.406 C14 GR8 20 GR8 C15 C14 C 0 1 N N N 13.400 22.375 14.609 4.458 -1.150 2.470 C15 GR8 21 GR8 C16 C15 C 0 1 N N N 15.028 22.950 18.751 1.139 -0.878 0.839 C16 GR8 22 GR8 C17 C16 C 0 1 N N R 15.939 24.132 18.407 -0.254 -1.494 0.699 C17 GR8 23 GR8 O18 O3 O 0 1 N N N 15.496 25.317 19.071 -0.548 -2.277 1.858 O18 GR8 24 GR8 C19 C17 C 0 1 N N S 17.402 23.865 18.686 -1.293 -0.379 0.560 C19 GR8 25 GR8 N20 N4 N 0 1 N N N 18.240 24.809 17.921 -2.610 -0.968 0.307 N20 GR8 26 GR8 C21 C18 C 0 1 N N N 19.235 24.379 17.145 -3.557 -0.253 -0.332 C21 GR8 27 GR8 O22 O4 O 0 1 N N N 19.354 23.197 16.774 -3.318 0.881 -0.698 O22 GR8 28 GR8 O23 O5 O 0 1 N N N 20.033 25.343 16.664 -4.767 -0.794 -0.565 O23 GR8 29 GR8 C24 C19 C 0 1 N N R 21.248 24.898 16.063 -5.738 0.034 -1.258 C24 GR8 30 GR8 C25 C20 C 0 1 N N S 21.823 25.937 15.138 -6.793 -0.844 -1.986 C25 GR8 31 GR8 C26 C21 C 0 1 N N S 22.618 26.899 15.977 -8.017 0.049 -2.109 C26 GR8 32 GR8 C27 C22 C 0 1 N N S 22.011 28.227 16.281 -9.372 -0.576 -1.858 C27 GR8 33 GR8 O28 O6 O 0 1 N N N 21.273 28.038 17.506 -10.103 0.370 -1.041 O28 GR8 34 GR8 C29 C23 C 0 1 N N N 21.952 27.076 18.303 -9.123 0.951 -0.150 C29 GR8 35 GR8 C30 C24 C 0 1 N N S 22.758 26.237 17.336 -7.880 1.166 -1.040 C30 GR8 36 GR8 C31 C25 C 0 1 N N N 22.329 24.797 17.134 -6.603 0.832 -0.248 C31 GR8 37 GR8 C41 C26 C 0 1 N N N 20.845 26.622 14.186 -7.036 -2.082 -1.130 C41 GR8 38 GR8 C42 C27 C 0 1 N N N 20.146 27.761 14.900 -8.346 -2.741 -1.579 C42 GR8 39 GR8 O43 O7 O 0 1 N N N 21.142 28.752 15.272 -9.399 -1.841 -1.242 O43 GR8 40 GR8 C32 C28 C 0 1 N N N 17.743 23.901 20.165 -1.340 0.438 1.853 C32 GR8 41 GR8 C33 C29 C 0 1 Y N N 20.088 24.631 20.811 -1.783 2.816 1.212 C33 GR8 42 GR8 C34 C30 C 0 1 Y N N 21.460 24.379 20.882 -2.639 3.892 1.047 C34 GR8 43 GR8 C35 C31 C 0 1 Y N N 21.966 23.090 20.765 -3.983 3.760 1.349 C35 GR8 44 GR8 C36 C32 C 0 1 Y N N 21.045 22.130 20.388 -4.470 2.551 1.816 C36 GR8 45 GR8 C37 C33 C 0 1 Y N N 19.699 22.377 20.251 -3.613 1.477 1.981 C37 GR8 46 GR8 C38 C34 C 0 1 Y N N 19.201 23.644 20.450 -2.272 1.609 1.673 C38 GR8 47 GR8 F61 F1 F 0 1 N N N 22.329 25.366 21.210 -2.162 5.071 0.591 F61 GR8 48 GR8 F62 F2 F 0 1 N N N 21.519 20.886 20.153 -5.782 2.421 2.112 F62 GR8 49 GR8 H1 H1 H 0 1 N N N 8.962 16.454 19.935 10.619 0.868 -0.468 H1 GR8 50 GR8 H2 H2 H 0 1 N N N 9.937 14.035 18.525 9.045 3.183 -1.619 H2 GR8 51 GR8 H3 H3 H 0 1 N N N 7.224 15.514 19.229 10.988 4.600 -0.811 H3 GR8 52 GR8 H4 H4 H 0 1 N N N 7.349 13.972 18.317 11.819 3.088 -0.159 H4 GR8 53 GR8 H5 H5 H 0 1 N N N 8.783 15.163 16.500 11.855 2.101 -2.497 H5 GR8 54 GR8 H6 H6 H 0 1 N N N 8.657 16.705 17.413 11.023 3.613 -3.148 H6 GR8 55 GR8 H7 H7 H 0 1 N N N 14.227 18.379 17.467 5.689 -2.581 0.085 H7 GR8 56 GR8 H8 H8 H 0 1 N N N 14.556 20.506 21.186 3.042 0.251 -1.683 H8 GR8 57 GR8 H9 H9 H 0 1 N N N 12.694 19.134 22.062 4.892 1.814 -2.009 H9 GR8 58 GR8 H10 H10 H 0 1 N N N 13.287 21.717 17.221 1.562 -3.015 2.558 H10 GR8 59 GR8 H11 H11 H 0 1 N N N 14.436 20.620 16.383 3.160 -3.447 1.904 H11 GR8 60 GR8 H12 H12 H 0 1 N N N 14.334 23.679 16.070 2.473 -0.782 3.222 H12 GR8 61 GR8 H13 H13 H 0 1 N N N 16.619 22.710 15.874 4.064 -3.175 4.251 H13 GR8 62 GR8 H14 H14 H 0 1 N N N 16.006 21.468 14.730 3.873 -1.618 5.090 H14 GR8 63 GR8 H15 H15 H 0 1 N N N 16.012 23.201 14.256 2.460 -2.668 4.832 H15 GR8 64 GR8 H16 H16 H 0 1 N N N 12.399 22.498 15.048 4.257 -0.541 1.588 H16 GR8 65 GR8 H17 H17 H 0 1 N N N 13.521 23.076 13.770 4.993 -0.553 3.208 H17 GR8 66 GR8 H18 H18 H 0 1 N N N 13.515 21.344 14.244 5.065 -2.010 2.187 H18 GR8 67 GR8 H19 H19 H 0 1 N N N 13.980 23.267 18.651 1.195 -0.314 1.770 H19 GR8 68 GR8 H20 H20 H 0 1 N N N 15.220 22.643 19.790 1.327 -0.211 -0.002 H20 GR8 69 GR8 H21 H21 H 0 1 N N N 15.846 24.297 17.323 -0.283 -2.130 -0.186 H21 GR8 70 GR8 H22 H22 H 0 1 N N N 14.577 25.462 18.881 -0.539 -1.775 2.684 H22 GR8 71 GR8 H23 H23 H 0 1 N N N 17.624 22.850 18.325 -1.020 0.271 -0.271 H23 GR8 72 GR8 H24 H24 H 0 1 N N N 18.058 25.790 17.986 -2.801 -1.873 0.599 H24 GR8 73 GR8 H25 H25 H 0 1 N N N 21.125 23.936 15.544 -5.241 0.707 -1.957 H25 GR8 74 GR8 H26 H26 H 0 1 N N N 22.549 25.412 14.500 -6.432 -1.126 -2.975 H26 GR8 75 GR8 H27 H27 H 0 1 N N N 23.615 27.038 15.534 -8.019 0.516 -3.094 H27 GR8 76 GR8 H28 H28 H 0 1 N N N 22.825 28.944 16.463 -9.889 -0.665 -2.814 H28 GR8 77 GR8 H29 H29 H 0 1 N N N 21.229 26.448 18.845 -9.481 1.903 0.242 H29 GR8 78 GR8 H30 H30 H 0 1 N N N 22.617 27.575 19.023 -8.896 0.264 0.666 H30 GR8 79 GR8 H31 H31 H 0 1 N N N 23.816 26.257 17.637 -7.854 2.163 -1.480 H31 GR8 80 GR8 H32 H32 H 0 1 N N N 21.923 24.373 18.064 -6.841 0.218 0.621 H32 GR8 81 GR8 H33 H33 H 0 1 N N N 23.171 24.180 16.787 -6.092 1.745 0.057 H33 GR8 82 GR8 H34 H34 H 0 1 N N N 20.097 25.892 13.843 -6.212 -2.783 -1.259 H34 GR8 83 GR8 H35 H35 H 0 1 N N N 21.395 27.017 13.319 -7.113 -1.793 -0.082 H35 GR8 84 GR8 H36 H36 H 0 1 N N N 19.401 28.217 14.231 -8.329 -2.908 -2.655 H36 GR8 85 GR8 H37 H37 H 0 1 N N N 19.645 27.381 15.803 -8.484 -3.688 -1.056 H37 GR8 86 GR8 H38 H38 H 0 1 N N N 17.480 24.894 20.559 -1.699 -0.191 2.668 H38 GR8 87 GR8 H39 H39 H 0 1 N N N 17.147 23.133 20.679 -0.340 0.803 2.088 H39 GR8 88 GR8 H40 H40 H 0 1 N N N 19.717 25.618 21.044 -0.734 2.919 0.976 H40 GR8 89 GR8 H41 H41 H 0 1 N N N 23.003 22.855 20.955 -4.651 4.598 1.220 H41 GR8 90 GR8 H42 H42 H 0 1 N N N 19.029 21.572 19.986 -3.993 0.534 2.346 H42 GR8 91 # 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 GR8 C41 C42 SING N N 1 GR8 C41 C25 SING N N 2 GR8 C15 C13 SING N N 3 GR8 C42 O43 SING N N 4 GR8 C14 C13 SING N N 5 GR8 C25 C26 SING N N 6 GR8 C25 C24 SING N N 7 GR8 O43 C27 SING N N 8 GR8 C13 C12 SING N N 9 GR8 C26 C27 SING N N 10 GR8 C26 C30 SING N N 11 GR8 C24 O23 SING N N 12 GR8 C24 C31 SING N N 13 GR8 C27 O28 SING N N 14 GR8 O23 C21 SING N N 15 GR8 O22 C21 DOUB N N 16 GR8 C12 N11 SING N N 17 GR8 C31 C30 SING N N 18 GR8 C21 N20 SING N N 19 GR8 C30 C29 SING N N 20 GR8 C57 C56 SING N N 21 GR8 C57 C55 SING N N 22 GR8 O28 C29 SING N N 23 GR8 O10 S8 DOUB N N 24 GR8 N11 S8 SING N N 25 GR8 N11 C16 SING N N 26 GR8 N20 C19 SING N N 27 GR8 S51 C3 SING Y N 28 GR8 S51 C53 SING Y N 29 GR8 C17 C19 SING N N 30 GR8 C17 C16 SING N N 31 GR8 C17 O18 SING N N 32 GR8 C4 C3 DOUB Y N 33 GR8 C4 C5 SING Y N 34 GR8 C56 C55 SING N N 35 GR8 S8 C5 SING N N 36 GR8 S8 O9 DOUB N N 37 GR8 C19 C32 SING N N 38 GR8 C55 N54 SING N N 39 GR8 C3 C2 SING Y N 40 GR8 C5 C6 DOUB Y N 41 GR8 C53 N54 SING N N 42 GR8 C53 N52 DOUB Y N 43 GR8 F62 C36 SING N N 44 GR8 C32 C38 SING N N 45 GR8 C2 N52 SING Y N 46 GR8 C2 C7 DOUB Y N 47 GR8 C37 C36 DOUB Y N 48 GR8 C37 C38 SING Y N 49 GR8 C36 C35 SING Y N 50 GR8 C38 C33 DOUB Y N 51 GR8 C6 C7 SING Y N 52 GR8 C35 C34 DOUB Y N 53 GR8 C33 C34 SING Y N 54 GR8 C34 F61 SING N N 55 GR8 N54 H1 SING N N 56 GR8 C55 H2 SING N N 57 GR8 C56 H3 SING N N 58 GR8 C56 H4 SING N N 59 GR8 C57 H5 SING N N 60 GR8 C57 H6 SING N N 61 GR8 C4 H7 SING N N 62 GR8 C6 H8 SING N N 63 GR8 C7 H9 SING N N 64 GR8 C12 H10 SING N N 65 GR8 C12 H11 SING N N 66 GR8 C13 H12 SING N N 67 GR8 C14 H13 SING N N 68 GR8 C14 H14 SING N N 69 GR8 C14 H15 SING N N 70 GR8 C15 H16 SING N N 71 GR8 C15 H17 SING N N 72 GR8 C15 H18 SING N N 73 GR8 C16 H19 SING N N 74 GR8 C16 H20 SING N N 75 GR8 C17 H21 SING N N 76 GR8 O18 H22 SING N N 77 GR8 C19 H23 SING N N 78 GR8 N20 H24 SING N N 79 GR8 C24 H25 SING N N 80 GR8 C25 H26 SING N N 81 GR8 C26 H27 SING N N 82 GR8 C27 H28 SING N N 83 GR8 C29 H29 SING N N 84 GR8 C29 H30 SING N N 85 GR8 C30 H31 SING N N 86 GR8 C31 H32 SING N N 87 GR8 C31 H33 SING N N 88 GR8 C41 H34 SING N N 89 GR8 C41 H35 SING N N 90 GR8 C42 H36 SING N N 91 GR8 C42 H37 SING N N 92 GR8 C32 H38 SING N N 93 GR8 C32 H39 SING N N 94 GR8 C33 H40 SING N N 95 GR8 C35 H41 SING N N 96 GR8 C37 H42 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 GR8 SMILES ACDLabs 12.01 "s1c3c(nc1NC2CC2)ccc(c3)S(=O)(=O)N(CC(C(Cc4cc(F)cc(c4)F)NC(=O)OC5CC7C6C5CCOC6OC7)O)CC(C)C" GR8 InChI InChI 1.03 ;InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27+,28-,29-,31+,32+/m1/s1 ; GR8 InChIKey InChI 1.03 NIZKZMLJMFCQSW-FQOBIZQLSA-N GR8 SMILES_CANONICAL CACTVS 3.385 "CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]2C[C@@H]3CO[C@@H]4OCC[C@H]2[C@H]34)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5" GR8 SMILES CACTVS 3.385 "CC(C)CN(C[CH](O)[CH](Cc1cc(F)cc(F)c1)NC(=O)O[CH]2C[CH]3CO[CH]4OCC[CH]2[CH]34)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5" GR8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@@H]2C[C@@H]3CO[C@H]4[C@@H]3[C@@H]2CCO4)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7" GR8 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CC3COC4C3C2CCO4)O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7" # 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 GR8 "SYSTEMATIC NAME" ACDLabs 12.01 "(2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate" GR8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(1~{S},4~{S},6~{R},7~{S},11~{S})-2,10-dioxatricyclo[5.3.1.0^{4,11}]undecan-6-yl] ~{N}-[(2~{S},3~{R})-1-[3,5-bis(fluoranyl)phenyl]-4-[[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-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 GR8 "Create component" 2018-02-09 RCSB GR8 "Initial release" 2018-05-30 RCSB #