data_T2R # _chem_comp.id T2R _chem_comp.name "(1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H44 N4 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-31 _chem_comp.pdbx_modified_date 2020-05-08 _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 656.789 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T2R _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 6VOE _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 T2R C53 C1 C 0 1 Y N N 22.876 28.545 15.387 -8.134 0.628 -0.771 C53 T2R 1 T2R N54 N1 N 0 1 N N N 23.973 29.286 15.449 -9.484 0.443 -0.963 N54 T2R 2 T2R C55 C2 C 0 1 N N N 25.095 28.833 16.288 -10.042 0.474 -2.318 C55 T2R 3 T2R C56 C3 C 0 1 N N N 26.340 28.777 15.405 -11.340 -0.336 -2.352 C56 T2R 4 T2R C57 C4 C 0 1 N N N 25.251 29.907 17.385 -10.333 1.921 -2.717 C57 T2R 5 T2R O51 O1 O 0 1 Y N N 22.785 27.262 15.824 -7.518 0.620 0.424 O51 T2R 6 T2R N52 N2 N 0 1 Y N N 21.723 28.950 14.918 -7.262 0.833 -1.725 N52 T2R 7 T2R C2 C5 C 0 1 Y N N 20.876 27.909 14.985 -6.028 0.972 -1.166 C2 T2R 8 T2R C3 C6 C 0 1 Y N N 21.505 26.859 15.513 -6.197 0.834 0.220 C3 T2R 9 T2R C4 C7 C 0 1 Y N N 20.884 25.712 15.809 -5.100 0.929 1.060 C4 T2R 10 T2R C5 C8 C 0 1 Y N N 19.525 25.591 15.509 -3.846 1.160 0.532 C5 T2R 11 T2R C6 C9 C 0 1 Y N N 18.875 26.664 14.889 -3.675 1.297 -0.837 C6 T2R 12 T2R C7 C10 C 0 1 Y N N 19.598 27.816 14.564 -4.754 1.201 -1.688 C7 T2R 13 T2R S8 S1 S 0 1 N N N 18.609 24.169 15.953 -2.454 1.280 1.604 S8 T2R 14 T2R O9 O2 O 0 1 N N N 17.491 23.990 14.954 -1.473 2.036 0.906 O9 T2R 15 T2R O10 O3 O 0 1 N N N 19.542 23.007 16.119 -2.960 1.654 2.879 O10 T2R 16 T2R N11 N3 N 0 1 N N N 17.887 24.385 17.413 -1.833 -0.245 1.776 N11 T2R 17 T2R C12 C11 C 0 1 N N N 18.770 24.689 18.517 -2.313 -1.114 2.853 C12 T2R 18 T2R C13 C12 C 0 1 N N N 18.426 23.970 19.824 -3.456 -1.989 2.332 C13 T2R 19 T2R C14 C13 C 0 1 N N N 18.340 22.454 19.732 -2.933 -2.903 1.222 C14 T2R 20 T2R C15 C14 C 0 1 N N N 19.488 24.337 20.881 -4.008 -2.841 3.477 C15 T2R 21 T2R C16 C15 C 0 1 N N N 16.616 25.103 17.416 -0.804 -0.726 0.850 C16 T2R 22 T2R C17 C16 C 0 1 N N R 15.471 24.228 17.918 0.580 -0.469 1.448 C17 T2R 23 T2R O18 O4 O 0 1 N N N 14.285 24.980 18.216 0.741 -1.253 2.632 O18 T2R 24 T2R C19 C17 C 0 1 N N S 15.148 23.075 16.978 1.655 -0.856 0.431 C19 T2R 25 T2R N20 N4 N 0 1 N N N 14.339 22.100 17.682 2.975 -0.500 0.956 N20 T2R 26 T2R C21 C18 C 0 1 N N N 14.459 20.776 17.640 3.997 -0.265 0.108 C21 T2R 27 T2R O22 O5 O 0 1 N N N 15.488 20.202 17.248 3.822 -0.350 -1.092 O22 T2R 28 T2R O23 O6 O 0 1 N N N 13.318 20.121 18.017 5.210 0.063 0.590 O23 T2R 29 T2R C32 C19 C 0 1 N N N 14.443 23.562 15.702 1.597 -2.364 0.177 C32 T2R 30 T2R C33 C20 C 0 1 Y N N 12.910 21.739 14.858 2.160 -2.734 -2.234 C33 T2R 31 T2R C34 C21 C 0 1 Y N N 12.650 20.589 14.130 3.054 -3.067 -3.235 C34 T2R 32 T2R C35 C22 C 0 1 Y N N 13.635 20.058 13.300 4.357 -3.399 -2.915 C35 T2R 33 T2R C36 C23 C 0 1 Y N N 14.898 20.671 13.220 4.767 -3.399 -1.595 C36 T2R 34 T2R C37 C24 C 0 1 Y N N 15.161 21.819 13.979 3.874 -3.065 -0.594 C37 T2R 35 T2R C38 C25 C 0 1 Y N N 14.174 22.350 14.784 2.572 -2.727 -0.914 C38 T2R 36 T2R C24 C26 C 0 1 N N S 13.383 18.742 17.624 6.263 0.301 -0.380 C24 T2R 37 T2R C25 C27 C 0 1 N N N 14.142 17.930 18.648 6.276 1.767 -0.766 C25 T2R 38 T2R C26 C28 C 0 1 N N S 11.964 16.736 19.273 8.799 1.499 -1.100 C26 T2R 39 T2R C27 C29 C 0 1 N N N 11.892 16.776 17.747 8.598 -0.020 -0.974 C27 T2R 40 T2R O28 O7 O 0 1 N N N 11.399 18.353 20.813 8.227 3.270 0.395 O28 T2R 41 T2R C29 C30 C 0 1 N N S 10.916 17.800 19.582 8.831 1.970 0.382 C29 T2R 42 T2R O30 O8 O 0 1 N N N 11.138 18.819 18.578 8.043 1.014 1.100 O30 T2R 43 T2R C31 C31 C 0 1 N N R 11.934 18.271 17.523 7.627 -0.060 0.237 C31 T2R 44 T2R C41 C32 C 0 1 N N R 13.246 17.365 19.741 7.503 2.207 -1.573 C41 T2R 45 T2R C42 C33 C 0 1 N N N 12.808 18.501 20.654 7.814 3.618 -0.945 C42 T2R 46 T2R H1 H1 H 0 1 N N N 24.321 29.372 14.516 -10.066 0.292 -0.202 H1 T2R 47 T2R H2 H2 H 0 1 N N N 24.892 27.850 16.737 -9.326 0.041 -3.016 H2 T2R 48 T2R H3 H3 H 0 1 N N N 27.200 28.441 16.003 -12.057 0.097 -1.654 H3 T2R 49 T2R H4 H4 H 0 1 N N N 26.171 28.072 14.578 -11.756 -0.313 -3.360 H4 T2R 50 T2R H5 H5 H 0 1 N N N 26.546 29.778 14.998 -11.133 -1.367 -2.068 H5 T2R 51 T2R H6 H6 H 0 1 N N N 24.345 29.930 18.008 -9.408 2.498 -2.692 H6 T2R 52 T2R H7 H7 H 0 1 N N N 26.121 29.666 18.013 -10.748 1.944 -3.724 H7 T2R 53 T2R H8 H8 H 0 1 N N N 25.399 30.891 16.916 -11.050 2.354 -2.019 H8 T2R 54 T2R H9 H9 H 0 1 N N N 21.422 24.897 16.270 -5.226 0.824 2.128 H9 T2R 55 T2R H10 H10 H 0 1 N N N 17.821 26.603 14.663 -2.689 1.477 -1.239 H10 T2R 56 T2R H11 H11 H 0 1 N N N 19.145 28.611 13.991 -4.616 1.309 -2.753 H11 T2R 57 T2R H12 H12 H 0 1 N N N 19.792 24.404 18.227 -1.497 -1.750 3.198 H12 T2R 58 T2R H13 H13 H 0 1 N N N 18.729 25.773 18.701 -2.672 -0.502 3.681 H13 T2R 59 T2R H14 H14 H 0 1 N N N 17.455 24.348 20.175 -4.248 -1.354 1.937 H14 T2R 60 T2R H15 H15 H 0 1 N N N 18.089 22.040 20.720 -2.058 -3.445 1.580 H15 T2R 61 T2R H16 H16 H 0 1 N N N 17.560 22.174 19.008 -3.710 -3.613 0.940 H16 T2R 62 T2R H17 H17 H 0 1 N N N 19.309 22.051 19.401 -2.659 -2.301 0.356 H17 T2R 63 T2R H18 H18 H 0 1 N N N 19.255 23.828 21.828 -4.380 -2.190 4.268 H18 T2R 64 T2R H19 H19 H 0 1 N N N 20.481 24.020 20.529 -4.822 -3.464 3.106 H19 T2R 65 T2R H20 H20 H 0 1 N N N 19.486 25.425 21.040 -3.215 -3.476 3.872 H20 T2R 66 T2R H21 H21 H 0 1 N N N 16.705 25.982 18.071 -0.936 -1.796 0.685 H21 T2R 67 T2R H22 H22 H 0 1 N N N 16.390 25.431 16.391 -0.894 -0.198 -0.099 H22 T2R 68 T2R H23 H23 H 0 1 N N N 15.818 23.774 18.858 0.678 0.588 1.696 H23 T2R 69 T2R H24 H24 H 0 1 N N N 14.502 25.695 18.803 0.665 -2.206 2.486 H24 T2R 70 T2R H25 H25 H 0 1 N N N 16.096 22.604 16.680 1.480 -0.323 -0.504 H25 T2R 71 T2R H26 H26 H 0 1 N N N 13.610 22.463 18.263 3.115 -0.432 1.913 H26 T2R 72 T2R H27 H27 H 0 1 N N N 15.085 24.286 15.179 1.860 -2.897 1.091 H27 T2R 73 T2R H28 H28 H 0 1 N N N 13.490 24.043 15.968 0.589 -2.643 -0.129 H28 T2R 74 T2R H29 H29 H 0 1 N N N 12.140 22.167 15.483 1.142 -2.475 -2.484 H29 T2R 75 T2R H30 H30 H 0 1 N N N 11.687 20.106 14.206 2.734 -3.068 -4.266 H30 T2R 76 T2R H31 H31 H 0 1 N N N 13.428 19.173 12.716 5.055 -3.660 -3.697 H31 T2R 77 T2R H32 H32 H 0 1 N N N 15.661 20.259 12.577 5.785 -3.659 -1.345 H32 T2R 78 T2R H33 H33 H 0 1 N N N 16.133 22.287 13.934 4.194 -3.064 0.437 H33 T2R 79 T2R H34 H34 H 0 1 N N N 13.868 18.642 16.642 6.088 -0.308 -1.267 H34 T2R 80 T2R H35 H35 H 0 1 N N N 14.638 17.094 18.134 5.384 1.977 -1.355 H35 T2R 81 T2R H36 H36 H 0 1 N N N 14.900 18.575 19.115 6.231 2.364 0.145 H36 T2R 82 T2R H37 H37 H 0 1 N N N 11.750 15.749 19.710 9.682 1.783 -1.673 H37 T2R 83 T2R H38 H38 H 0 1 N N N 10.958 16.333 17.370 8.133 -0.434 -1.869 H38 T2R 84 T2R H39 H39 H 0 1 N N N 12.752 16.269 17.284 9.537 -0.526 -0.748 H39 T2R 85 T2R H40 H40 H 0 1 N N N 9.890 17.406 19.620 9.854 2.013 0.757 H40 T2R 86 T2R H41 H41 H 0 1 N N N 11.522 18.521 16.534 7.617 -1.030 0.736 H41 T2R 87 T2R H42 H42 H 0 1 N N N 13.817 16.632 20.329 7.354 2.195 -2.652 H42 T2R 88 T2R H43 H43 H 0 1 N N N 13.313 18.425 21.628 6.920 4.240 -0.927 H43 T2R 89 T2R H44 H44 H 0 1 N N N 13.041 19.473 20.195 8.622 4.113 -1.484 H44 T2R 90 # # 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 T2R C36 C35 DOUB Y N 1 T2R C36 C37 SING Y N 2 T2R C35 C34 SING Y N 3 T2R C37 C38 DOUB Y N 4 T2R C34 C33 DOUB Y N 5 T2R C7 C6 DOUB Y N 6 T2R C7 C2 SING Y N 7 T2R C38 C33 SING Y N 8 T2R C38 C32 SING N N 9 T2R C6 C5 SING Y N 10 T2R N52 C2 SING Y N 11 T2R N52 C53 DOUB Y N 12 T2R O9 S8 DOUB N N 13 T2R C2 C3 DOUB Y N 14 T2R C53 N54 SING N N 15 T2R C53 O51 SING Y N 16 T2R C56 C55 SING N N 17 T2R N54 C55 SING N N 18 T2R C5 C4 DOUB Y N 19 T2R C5 S8 SING N N 20 T2R C3 C4 SING Y N 21 T2R C3 O51 SING Y N 22 T2R C32 C19 SING N N 23 T2R S8 O10 DOUB N N 24 T2R S8 N11 SING N N 25 T2R C55 C57 SING N N 26 T2R C19 N20 SING N N 27 T2R C19 C17 SING N N 28 T2R O22 C21 DOUB N N 29 T2R N11 C16 SING N N 30 T2R N11 C12 SING N N 31 T2R C16 C17 SING N N 32 T2R C31 C24 SING N N 33 T2R C31 C27 SING N N 34 T2R C31 O30 SING N N 35 T2R C24 O23 SING N N 36 T2R C24 C25 SING N N 37 T2R C21 N20 SING N N 38 T2R C21 O23 SING N N 39 T2R C27 C26 SING N N 40 T2R C17 O18 SING N N 41 T2R C12 C13 SING N N 42 T2R O30 C29 SING N N 43 T2R C25 C41 SING N N 44 T2R C26 C29 SING N N 45 T2R C26 C41 SING N N 46 T2R C29 O28 SING N N 47 T2R C14 C13 SING N N 48 T2R C41 C42 SING N N 49 T2R C13 C15 SING N N 50 T2R C42 O28 SING N N 51 T2R N54 H1 SING N N 52 T2R C55 H2 SING N N 53 T2R C56 H3 SING N N 54 T2R C56 H4 SING N N 55 T2R C56 H5 SING N N 56 T2R C57 H6 SING N N 57 T2R C57 H7 SING N N 58 T2R C57 H8 SING N N 59 T2R C4 H9 SING N N 60 T2R C6 H10 SING N N 61 T2R C7 H11 SING N N 62 T2R C12 H12 SING N N 63 T2R C12 H13 SING N N 64 T2R C13 H14 SING N N 65 T2R C14 H15 SING N N 66 T2R C14 H16 SING N N 67 T2R C14 H17 SING N N 68 T2R C15 H18 SING N N 69 T2R C15 H19 SING N N 70 T2R C15 H20 SING N N 71 T2R C16 H21 SING N N 72 T2R C16 H22 SING N N 73 T2R C17 H23 SING N N 74 T2R O18 H24 SING N N 75 T2R C19 H25 SING N N 76 T2R N20 H26 SING N N 77 T2R C32 H27 SING N N 78 T2R C32 H28 SING N N 79 T2R C33 H29 SING N N 80 T2R C34 H30 SING N N 81 T2R C35 H31 SING N N 82 T2R C36 H32 SING N N 83 T2R C37 H33 SING N N 84 T2R C24 H34 SING N N 85 T2R C25 H35 SING N N 86 T2R C25 H36 SING N N 87 T2R C26 H37 SING N N 88 T2R C27 H38 SING N N 89 T2R C27 H39 SING N N 90 T2R C29 H40 SING N N 91 T2R C31 H41 SING N N 92 T2R C41 H42 SING N N 93 T2R C42 H43 SING N N 94 T2R C42 H44 SING N N 95 # # 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 T2R SMILES ACDLabs 12.01 "c1(NC(C)C)oc2c(n1)ccc(c2)S(=O)(N(CC(O)C(NC(OC4CC3C5C(OC3)OC4C5)=O)Cc6ccccc6)CC(C)C)=O" T2R InChI InChI 1.03 "InChI=1S/C33H44N4O8S/c1-19(2)16-37(46(40,41)23-10-11-25-28(14-23)44-32(35-25)34-20(3)4)17-27(38)26(12-21-8-6-5-7-9-21)36-33(39)45-29-13-22-18-42-31-24(22)15-30(29)43-31/h5-11,14,19-20,22,24,26-27,29-31,38H,12-13,15-18H2,1-4H3,(H,34,35)(H,36,39)/t22-,24-,26-,27+,29-,30+,31-/m0/s1" T2R InChIKey InChI 1.03 LVSYGMOPBBVUQW-LZYYYSQTSA-N T2R SMILES_CANONICAL CACTVS 3.385 "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2C[C@H]3CO[C@H]4O[C@@H]2C[C@@H]34)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5" T2R SMILES CACTVS 3.385 "CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2C[CH]3CO[CH]4O[CH]2C[CH]34)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5" T2R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2C[C@H]3CO[C@@H]4[C@H]3C[C@H]2O4)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C" T2R SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3COC4C3CC2O4)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C" # _pdbx_chem_comp_identifier.comp_id T2R _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-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 T2R "Create component" 2020-01-31 RCSB T2R "Initial release" 2020-05-13 RCSB ##