data_T1R # _chem_comp.id T1R _chem_comp.name "(1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H40 N2 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 588.712 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T1R _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 6VOD _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 T1R C4 C1 C 0 1 Y N N 19.041 26.507 15.013 6.550 0.842 0.680 C4 T1R 1 T1R C5 C2 C 0 1 Y N N 19.588 25.410 15.612 5.260 0.511 1.052 C5 T1R 2 T1R C6 C3 C 0 1 Y N N 20.953 25.423 15.845 4.994 -0.727 1.608 C6 T1R 3 T1R C7 C4 C 0 1 Y N N 21.741 26.544 15.476 6.018 -1.636 1.794 C7 T1R 4 T1R C13 C5 C 0 1 N N N 18.614 24.004 19.959 4.259 0.796 -2.770 C13 T1R 5 T1R C15 C6 C 0 1 N N N 19.638 24.596 20.928 5.496 0.186 -2.108 C15 T1R 6 T1R C17 C7 C 0 1 N N R 15.594 24.162 18.142 0.772 1.128 -0.579 C17 T1R 7 T1R C21 C8 C 0 1 N N N 14.720 20.939 18.372 -2.703 0.317 0.304 C21 T1R 8 T1R C24 C9 C 0 1 N N R 14.047 18.935 19.452 -4.945 0.316 1.120 C24 T1R 9 T1R C19 C10 C 0 1 N N S 15.237 23.021 17.219 -0.398 0.149 -0.470 C19 T1R 10 T1R C12 C11 C 0 1 N N N 18.936 24.722 18.662 3.682 1.887 -1.866 C12 T1R 11 T1R C14 C12 C 0 1 N N N 18.636 22.510 19.920 4.651 1.405 -4.118 C14 T1R 12 T1R C16 C13 C 0 1 N N N 16.695 25.097 17.585 2.087 0.348 -0.631 C16 T1R 13 T1R C3 C14 C 0 1 Y N N 19.789 27.604 14.675 7.576 -0.066 0.859 C3 T1R 14 T1R C2 C15 C 0 1 Y N N 21.122 27.702 14.980 7.313 -1.306 1.422 C2 T1R 15 T1R O39 O1 O 0 1 N N N 21.771 28.866 14.707 8.321 -2.201 1.599 O39 T1R 16 T1R C40 C16 C 0 1 N N N 23.129 28.925 15.114 7.976 -3.458 2.185 C40 T1R 17 T1R S8 S1 S 0 1 N N N 18.676 24.017 16.107 3.953 1.668 0.816 S8 T1R 18 T1R O9 O2 O 0 1 N N N 17.607 23.898 15.171 3.001 1.413 1.840 O9 T1R 19 T1R O10 O3 O 0 1 N N N 19.563 22.884 16.330 4.568 2.935 0.624 O10 T1R 20 T1R N11 N1 N 0 1 N N N 17.989 24.318 17.578 3.212 1.287 -0.615 N11 T1R 21 T1R O18 O4 O 0 1 N N N 14.498 24.995 18.448 0.632 1.906 -1.770 O18 T1R 22 T1R N20 N2 N 0 1 N N N 14.355 22.100 17.958 -1.647 0.896 -0.301 N20 T1R 23 T1R O22 O5 O 0 1 N N N 15.797 20.505 18.337 -2.619 -0.826 0.709 O22 T1R 24 T1R O23 O6 O 0 1 N N N 13.691 20.275 19.068 -3.850 1.004 0.460 O23 T1R 25 T1R C32 C17 C 0 1 N N N 14.438 23.387 15.939 -0.478 -0.695 -1.743 C32 T1R 26 T1R C33 C18 C 0 1 Y N N 12.865 21.612 15.033 -2.850 -1.462 -1.967 C33 T1R 27 T1R C34 C19 C 0 1 Y N N 12.609 20.464 14.344 -3.833 -2.424 -1.828 C34 T1R 28 T1R C35 C20 C 0 1 Y N N 13.652 19.884 13.614 -3.517 -3.665 -1.308 C35 T1R 29 T1R C36 C21 C 0 1 Y N N 14.920 20.429 13.580 -2.218 -3.945 -0.927 C36 T1R 30 T1R C37 C22 C 0 1 Y N N 15.144 21.604 14.335 -1.235 -2.983 -1.066 C37 T1R 31 T1R C38 C23 C 0 1 Y N N 14.152 22.183 15.088 -1.551 -1.742 -1.586 C38 T1R 32 T1R C25 C24 C 0 1 N N S 13.043 18.477 20.542 -5.821 1.339 1.868 C25 T1R 33 T1R C26 C25 C 0 1 N N N 12.901 16.933 20.442 -6.759 0.453 2.732 C26 T1R 34 T1R C27 C26 C 0 1 N N R 11.980 16.810 19.236 -7.774 0.023 1.661 C27 T1R 35 T1R O28 O7 O 0 1 N N N 10.486 18.433 18.383 -8.139 0.843 -0.550 O28 T1R 36 T1R C29 C27 C 0 1 N N N 11.563 18.285 17.481 -8.112 -0.601 -0.571 C29 T1R 37 T1R C30 C28 C 0 1 N N S 12.652 17.326 17.979 -7.134 -0.930 0.620 C30 T1R 38 T1R C31 C29 C 0 1 N N N 14.018 18.031 18.245 -5.800 -0.393 0.088 C31 T1R 39 T1R O41 O8 O 0 1 N N N 11.682 18.862 20.278 -6.667 2.009 0.915 O41 T1R 40 T1R C42 C30 C 0 1 N N R 10.932 17.828 19.587 -7.925 1.303 0.790 C42 T1R 41 T1R H1 H1 H 0 1 N N N 17.983 26.511 14.798 6.755 1.809 0.247 H1 T1R 42 T1R H2 H2 H 0 1 N N N 21.423 24.571 16.313 3.986 -0.983 1.898 H2 T1R 43 T1R H3 H3 H 0 1 N N N 22.816 26.506 15.577 5.810 -2.602 2.230 H3 T1R 44 T1R H4 H4 H 0 1 N N N 17.614 24.326 20.287 3.510 0.020 -2.926 H4 T1R 45 T1R H5 H5 H 0 1 N N N 19.505 24.147 21.923 5.197 -0.358 -1.212 H5 T1R 46 T1R H6 H6 H 0 1 N N N 20.654 24.383 20.563 5.980 -0.499 -2.804 H6 T1R 47 T1R H7 H7 H 0 1 N N N 19.493 25.684 20.995 6.192 0.980 -1.836 H7 T1R 48 T1R H8 H8 H 0 1 N N N 15.981 23.726 19.075 0.775 1.789 0.287 H8 T1R 49 T1R H9 H9 H 0 1 N N N 15.059 18.924 19.884 -4.547 -0.411 1.827 H9 T1R 50 T1R H10 H10 H 0 1 N N N 16.156 22.495 16.922 -0.246 -0.504 0.390 H10 T1R 51 T1R H11 H11 H 0 1 N N N 19.962 24.470 18.356 4.455 2.624 -1.647 H11 T1R 52 T1R H12 H12 H 0 1 N N N 18.858 25.807 18.822 2.848 2.374 -2.371 H12 T1R 53 T1R H13 H13 H 0 1 N N N 18.388 22.113 20.915 5.062 0.628 -4.762 H13 T1R 54 T1R H14 H14 H 0 1 N N N 17.898 22.152 19.188 3.770 1.840 -4.590 H14 T1R 55 T1R H15 H15 H 0 1 N N N 19.639 22.166 19.628 5.400 2.181 -3.963 H15 T1R 56 T1R H16 H16 H 0 1 N N N 16.794 25.985 18.227 2.152 -0.311 0.235 H16 T1R 57 T1R H17 H17 H 0 1 N N N 16.440 25.411 16.562 2.122 -0.246 -1.544 H17 T1R 58 T1R H18 H18 H 0 1 N N N 19.312 28.419 14.151 8.583 0.193 0.568 H18 T1R 59 T1R H19 H19 H 0 1 N N N 23.551 29.905 14.845 7.554 -3.293 3.176 H19 T1R 60 T1R H20 H20 H 0 1 N N N 23.192 28.786 16.203 7.243 -3.963 1.556 H20 T1R 61 T1R H21 H21 H 0 1 N N N 23.698 28.130 14.610 8.870 -4.076 2.269 H21 T1R 62 T1R H22 H22 H 0 1 N N N 14.781 25.691 19.029 0.622 1.382 -2.583 H22 T1R 63 T1R H23 H23 H 0 1 N N N 13.419 22.395 18.148 -1.714 1.808 -0.624 H23 T1R 64 T1R H24 H24 H 0 1 N N N 15.024 24.107 15.349 -0.718 -0.053 -2.590 H24 T1R 65 T1R H25 H25 H 0 1 N N N 13.484 23.846 16.236 0.482 -1.182 -1.917 H25 T1R 66 T1R H26 H26 H 0 1 N N N 12.055 22.100 15.554 -3.096 -0.494 -2.377 H26 T1R 67 T1R H27 H27 H 0 1 N N N 11.627 20.014 14.361 -4.848 -2.206 -2.126 H27 T1R 68 T1R H28 H28 H 0 1 N N N 13.459 18.979 13.058 -4.285 -4.417 -1.199 H28 T1R 69 T1R H29 H29 H 0 1 N N N 15.710 19.976 13.000 -1.971 -4.914 -0.519 H29 T1R 70 T1R H30 H30 H 0 1 N N N 16.123 22.059 14.319 -0.220 -3.201 -0.768 H30 T1R 71 T1R H31 H31 H 0 1 N N N 13.384 18.777 21.544 -5.232 2.036 2.466 H31 T1R 72 T1R H32 H32 H 0 1 N N N 12.442 16.509 21.347 -6.227 -0.406 3.142 H32 T1R 73 T1R H33 H33 H 0 1 N N N 13.872 16.448 20.262 -7.237 1.033 3.521 H33 T1R 74 T1R H34 H34 H 0 1 N N N 11.571 15.796 19.115 -8.714 -0.340 2.079 H34 T1R 75 T1R H35 H35 H 0 1 N N N 12.018 19.273 17.317 -9.104 -1.011 -0.382 H35 T1R 76 T1R H36 H36 H 0 1 N N N 11.169 17.900 16.529 -7.711 -0.969 -1.515 H36 T1R 77 T1R H37 H37 H 0 1 N N N 12.792 16.507 17.258 -7.105 -1.978 0.917 H37 T1R 78 T1R H38 H38 H 0 1 N N N 14.782 17.252 18.384 -6.007 0.303 -0.725 H38 T1R 79 T1R H39 H39 H 0 1 N N N 14.267 18.635 17.360 -5.228 -1.229 -0.316 H39 T1R 80 T1R H40 H40 H 0 1 N N N 10.121 17.401 20.195 -8.763 1.912 1.131 H40 T1R 81 # # 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 T1R C36 C35 DOUB Y N 1 T1R C36 C37 SING Y N 2 T1R C35 C34 SING Y N 3 T1R C37 C38 DOUB Y N 4 T1R C34 C33 DOUB Y N 5 T1R C3 C2 DOUB Y N 6 T1R C3 C4 SING Y N 7 T1R O39 C2 SING N N 8 T1R O39 C40 SING N N 9 T1R C2 C7 SING Y N 10 T1R C4 C5 DOUB Y N 11 T1R C33 C38 SING Y N 12 T1R C38 C32 SING N N 13 T1R O9 S8 DOUB N N 14 T1R C7 C6 DOUB Y N 15 T1R C5 C6 SING Y N 16 T1R C5 S8 SING N N 17 T1R C32 C19 SING N N 18 T1R S8 O10 DOUB N N 19 T1R S8 N11 SING N N 20 T1R C19 N20 SING N N 21 T1R C19 C17 SING N N 22 T1R C29 C30 SING N N 23 T1R C29 O28 SING N N 24 T1R N11 C16 SING N N 25 T1R N11 C12 SING N N 26 T1R C16 C17 SING N N 27 T1R N20 C21 SING N N 28 T1R C30 C31 SING N N 29 T1R C30 C27 SING N N 30 T1R C17 O18 SING N N 31 T1R C31 C24 SING N N 32 T1R O22 C21 DOUB N N 33 T1R C21 O23 SING N N 34 T1R O28 C42 SING N N 35 T1R C12 C13 SING N N 36 T1R O23 C24 SING N N 37 T1R C27 C42 SING N N 38 T1R C27 C26 SING N N 39 T1R C24 C25 SING N N 40 T1R C42 O41 SING N N 41 T1R C14 C13 SING N N 42 T1R C13 C15 SING N N 43 T1R O41 C25 SING N N 44 T1R C26 C25 SING N N 45 T1R C4 H1 SING N N 46 T1R C6 H2 SING N N 47 T1R C7 H3 SING N N 48 T1R C13 H4 SING N N 49 T1R C15 H5 SING N N 50 T1R C15 H6 SING N N 51 T1R C15 H7 SING N N 52 T1R C17 H8 SING N N 53 T1R C24 H9 SING N N 54 T1R C19 H10 SING N N 55 T1R C12 H11 SING N N 56 T1R C12 H12 SING N N 57 T1R C14 H13 SING N N 58 T1R C14 H14 SING N N 59 T1R C14 H15 SING N N 60 T1R C16 H16 SING N N 61 T1R C16 H17 SING N N 62 T1R C3 H18 SING N N 63 T1R C40 H19 SING N N 64 T1R C40 H20 SING N N 65 T1R C40 H21 SING N N 66 T1R O18 H22 SING N N 67 T1R N20 H23 SING N N 68 T1R C32 H24 SING N N 69 T1R C32 H25 SING N N 70 T1R C33 H26 SING N N 71 T1R C34 H27 SING N N 72 T1R C35 H28 SING N N 73 T1R C36 H29 SING N N 74 T1R C37 H30 SING N N 75 T1R C25 H31 SING N N 76 T1R C26 H32 SING N N 77 T1R C26 H33 SING N N 78 T1R C27 H34 SING N N 79 T1R C29 H35 SING N N 80 T1R C29 H36 SING N N 81 T1R C30 H37 SING N N 82 T1R C31 H38 SING N N 83 T1R C31 H39 SING N N 84 T1R C42 H40 SING N N 85 # # 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 T1R SMILES ACDLabs 12.01 "c1c(ccc(c1)OC)S(=O)(N(CC(C)C)CC(O)C(NC(OC3C4CC2C(OCC2C3)O4)=O)Cc5ccccc5)=O" T1R InChI InChI 1.03 "InChI=1S/C30H40N2O8S/c1-19(2)16-32(41(35,36)23-11-9-22(37-3)10-12-23)17-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-18-38-29-24(21)15-28(27)39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25+,26-,27-,28+,29-/m1/s1" T1R InChIKey InChI 1.03 NEABZPBSTVJYAP-HBDWHRTCSA-N T1R SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3C[C@@H]4CO[C@@H]5O[C@H]3C[C@H]45" T1R SMILES CACTVS 3.385 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C[CH]4CO[CH]5O[CH]3C[CH]45" T1R 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)c5ccc(cc5)OC" T1R SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CC3COC4C3CC2O4)O)S(=O)(=O)c5ccc(cc5)OC" # _pdbx_chem_comp_identifier.comp_id T1R _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 "(1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)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 T1R "Create component" 2020-01-31 RCSB T1R "Initial release" 2020-05-13 RCSB ##