data_K60 # _chem_comp.id K60 _chem_comp.name ;5S)-N-[(1S,2R)-3-[(1,3-Benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[3-(tr ifluoromethyl)phenyl]-5-oxazolidinecarboxamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H34 F3 N3 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(trifluoro methyl)phenyl]-1,3-oxazolidine-5-carboxamide ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 677.688 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K60 _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 3GI4 _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 K60 O10 O10 O 0 1 N N N 17.213 31.403 14.134 -5.896 -2.491 1.297 O10 K60 1 K60 S8 S8 S 0 1 N N N 17.996 32.463 14.698 -4.659 -1.793 1.317 S8 K60 2 K60 O9 O9 O 0 1 N N N 18.522 33.357 13.694 -4.039 -1.344 2.515 O9 K60 3 K60 C5 C5 C 0 1 Y N N 17.095 33.287 15.770 -3.487 -2.834 0.511 C5 K60 4 K60 C4 C4 C 0 1 Y N N 17.327 34.652 16.013 -2.139 -2.691 0.779 C4 K60 5 K60 C3 C3 C 0 1 Y N N 16.544 35.315 16.967 -1.216 -3.508 0.146 C3 K60 6 K60 C2 C2 C 0 1 Y N N 15.566 34.658 17.676 -1.651 -4.472 -0.760 C2 K60 7 K60 O19 O19 O 0 1 N N N 14.959 35.516 18.548 -0.562 -5.140 -1.243 O19 K60 8 K60 C18 C18 C 0 1 N N N 15.614 36.799 18.414 0.505 -4.852 -0.320 C18 K60 9 K60 O29 O29 O 0 1 N N N 16.583 36.619 17.364 0.145 -3.572 0.231 O29 K60 10 K60 C7 C7 C 0 1 Y N N 15.318 33.317 17.464 -3.004 -4.609 -1.024 C7 K60 11 K60 C6 C6 C 0 1 Y N N 16.094 32.632 16.505 -3.920 -3.795 -0.384 C6 K60 12 K60 N11 N11 N 0 1 N N N 19.291 31.802 15.422 -4.862 -0.454 0.365 N11 K60 13 K60 C12 C12 C 0 1 N N N 20.068 32.781 16.228 -5.894 -0.444 -0.674 C12 K60 14 K60 C13 C13 C 0 1 N N N 21.554 32.393 16.268 -7.179 0.169 -0.111 C13 K60 15 K60 C14 C14 C 0 1 N N N 22.205 32.286 14.883 -6.937 1.642 0.225 C14 K60 16 K60 C15 C15 C 0 1 N N N 22.305 33.391 17.144 -8.295 0.059 -1.152 C15 K60 17 K60 C16 C16 C 0 1 N N N 19.020 30.546 16.141 -4.009 0.721 0.562 C16 K60 18 K60 C17 C17 C 0 1 N N R 19.893 29.414 15.582 -2.815 0.650 -0.391 C17 K60 19 K60 O18 O18 O 0 1 N N N 19.820 28.297 16.490 -3.276 0.739 -1.741 O18 K60 20 K60 C19 C19 C 0 1 N N S 19.453 29.085 14.153 -1.860 1.809 -0.101 C19 K60 21 K60 C32 C32 C 0 1 N N N 18.138 28.300 14.071 -2.555 3.135 -0.421 C32 K60 22 K60 C38 C38 C 0 1 Y N N 17.806 28.003 12.617 -1.662 4.280 -0.020 C38 K60 23 K60 C33 C33 C 0 1 Y N N 17.946 26.707 12.118 -0.757 4.801 -0.926 C33 K60 24 K60 C34 C34 C 0 1 Y N N 17.666 26.427 10.790 0.062 5.852 -0.558 C34 K60 25 K60 C35 C35 C 0 1 Y N N 17.237 27.430 9.932 -0.023 6.382 0.716 C35 K60 26 K60 C36 C36 C 0 1 Y N N 17.099 28.723 10.415 -0.928 5.861 1.622 C36 K60 27 K60 C37 C37 C 0 1 Y N N 17.384 29.014 11.754 -1.750 4.813 1.253 C37 K60 28 K60 N20 N20 N 0 1 N N N 20.376 28.234 13.396 -0.660 1.674 -0.931 N20 K60 29 K60 C21 C21 C 0 1 N N N 21.124 28.677 12.376 0.501 2.231 -0.533 C21 K60 30 K60 O22 O22 O 0 1 N N N 21.199 29.845 12.001 0.553 2.844 0.513 O22 K60 31 K60 C29 C29 C 0 1 N N S 21.900 27.648 11.604 1.735 2.092 -1.386 C29 K60 32 K60 O28 O28 O 0 1 N N N 21.860 26.319 12.145 2.844 2.838 -0.806 O28 K60 33 K60 C26 C26 C 0 1 N N N 21.512 25.429 11.058 3.839 1.996 -0.506 C26 K60 34 K60 O27 O27 O 0 1 N N N 21.617 24.228 11.213 4.886 2.358 -0.008 O27 K60 35 K60 C25 C25 C 0 1 N N N 21.210 27.560 10.230 2.228 0.632 -1.389 C25 K60 36 K60 N24 N24 N 0 1 N N N 21.146 26.129 9.984 3.575 0.716 -0.804 N24 K60 37 K60 C43 C43 C 0 1 Y N N 20.769 25.623 8.718 4.440 -0.363 -0.595 C43 K60 38 K60 C44 C44 C 0 1 Y N N 21.246 24.393 8.256 4.049 -1.648 -0.948 C44 K60 39 K60 C45 C45 C 0 1 Y N N 20.873 23.908 7.005 4.905 -2.711 -0.740 C45 K60 40 K60 C40 C40 C 0 1 Y N N 20.040 24.653 6.179 6.151 -2.498 -0.179 C40 K60 41 K60 C42 C42 C 0 1 Y N N 19.930 26.367 7.872 5.695 -0.152 -0.037 C42 K60 42 K60 C41 C41 C 0 1 Y N N 19.553 25.886 6.615 6.544 -1.220 0.175 C41 K60 43 K60 C46 C46 C 0 1 N N N 18.640 26.702 5.730 7.902 -0.993 0.786 C46 K60 44 K60 F1 F1 F 0 1 N N N 17.389 26.655 6.141 8.575 -2.214 0.894 F1 K60 45 K60 F2 F2 F 0 1 N N N 18.636 26.232 4.513 8.639 -0.124 -0.026 F2 K60 46 K60 F3 F3 F 0 1 N N N 19.052 27.956 5.690 7.752 -0.429 2.057 F3 K60 47 K60 H4 H4 H 0 1 N N N 18.097 35.182 15.472 -1.804 -1.942 1.482 H4 K60 48 K60 H18 H18 H 0 1 N N N 14.890 37.584 18.151 0.548 -5.608 0.464 H18 K60 49 K60 H18A H18A H 0 0 N N N 16.085 37.119 19.355 1.458 -4.789 -0.845 H18A K60 50 K60 H7 H7 H 0 1 N N N 14.547 32.803 18.020 -3.344 -5.356 -1.726 H7 K60 51 K60 H6 H6 H 0 1 N N N 15.914 31.581 16.333 -4.974 -3.906 -0.587 H6 K60 52 K60 H12 H12 H 0 1 N N N 19.969 33.778 15.775 -5.551 0.149 -1.522 H12 K60 53 K60 H12A H12A H 0 0 N N N 19.675 32.785 17.255 -6.091 -1.465 -1.000 H12A K60 54 K60 H13 H13 H 0 1 N N N 21.615 31.382 16.696 -7.470 -0.367 0.793 H13 K60 55 K60 H14 H14 H 0 1 N N N 21.422 32.260 14.110 -6.518 2.148 -0.645 H14 K60 56 K60 H14A H14A H 0 0 N N N 22.856 33.156 14.716 -7.881 2.111 0.500 H14A K60 57 K60 H14B H14B H 0 0 N N N 22.803 31.364 14.829 -6.239 1.714 1.059 H14B K60 58 K60 H15 H15 H 0 1 N N N 22.486 32.947 18.134 -8.467 -0.990 -1.391 H15 K60 59 K60 H15A H15A H 0 0 N N N 23.267 33.641 16.673 -9.210 0.495 -0.751 H15A K60 60 K60 H15B H15B H 0 0 N N N 21.703 34.305 17.256 -8.003 0.595 -2.055 H15B K60 61 K60 H16 H16 H 0 1 N N N 19.246 30.684 17.209 -4.583 1.625 0.359 H16 K60 62 K60 H16A H16A H 0 0 N N N 17.961 30.280 16.011 -3.651 0.742 1.592 H16A K60 63 K60 H17 H17 H 0 1 N N N 20.951 29.708 15.511 -2.292 -0.296 -0.249 H17 K60 64 K60 HO18 HO18 H 0 0 N N N 19.804 27.486 15.995 -3.752 1.557 -1.940 HO18 K60 65 K60 H19 H19 H 0 1 N N N 19.384 30.099 13.733 -1.577 1.792 0.952 H19 K60 66 K60 H32 H32 H 0 1 N N N 18.243 27.354 14.622 -2.758 3.189 -1.490 H32 K60 67 K60 H32A H32A H 0 0 N N N 17.329 28.899 14.514 -3.493 3.195 0.131 H32A K60 68 K60 H33 H33 H 0 1 N N N 18.276 25.915 12.773 -0.691 4.387 -1.922 H33 K60 69 K60 H34 H34 H 0 1 N N N 17.783 25.419 10.419 0.769 6.259 -1.266 H34 K60 70 K60 H35 H35 H 0 1 N N N 17.013 27.206 8.899 0.618 7.202 1.003 H35 K60 71 K60 H36 H36 H 0 1 N N N 16.769 29.510 9.753 -0.994 6.274 2.617 H36 K60 72 K60 H37 H37 H 0 1 N N N 17.277 30.024 12.120 -2.460 4.409 1.959 H37 K60 73 K60 HN20 HN20 H 0 0 N N N 20.452 27.271 13.655 -0.702 1.184 -1.767 HN20 K60 74 K60 H29 H29 H 0 1 N N N 22.954 27.964 11.606 1.536 2.432 -2.402 H29 K60 75 K60 H25 H25 H 0 1 N N N 20.208 28.014 10.249 1.581 0.008 -0.772 H25 K60 76 K60 H25A H25A H 0 0 N N N 21.749 28.108 9.443 2.276 0.246 -2.407 H25A K60 77 K60 H44 H44 H 0 1 N N N 21.912 23.812 8.877 3.075 -1.815 -1.386 H44 K60 78 K60 H45 H45 H 0 1 N N N 21.234 22.945 6.674 4.601 -3.711 -1.015 H45 K60 79 K60 H40 H40 H 0 1 N N N 19.770 24.279 5.202 6.818 -3.332 -0.017 H40 K60 80 K60 H42 H42 H 0 1 N N N 19.569 27.331 8.200 6.004 0.846 0.235 H42 K60 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 K60 O10 S8 DOUB N N 1 K60 S8 O9 DOUB N N 2 K60 S8 C5 SING N N 3 K60 S8 N11 SING N N 4 K60 C5 C4 DOUB Y N 5 K60 C5 C6 SING Y N 6 K60 C4 C3 SING Y N 7 K60 C3 C2 DOUB Y N 8 K60 C3 O29 SING N N 9 K60 C2 O19 SING N N 10 K60 C2 C7 SING Y N 11 K60 O19 C18 SING N N 12 K60 C18 O29 SING N N 13 K60 C7 C6 DOUB Y N 14 K60 N11 C12 SING N N 15 K60 N11 C16 SING N N 16 K60 C12 C13 SING N N 17 K60 C13 C14 SING N N 18 K60 C13 C15 SING N N 19 K60 C16 C17 SING N N 20 K60 C17 O18 SING N N 21 K60 C17 C19 SING N N 22 K60 C19 C32 SING N N 23 K60 C19 N20 SING N N 24 K60 C32 C38 SING N N 25 K60 C38 C33 DOUB Y N 26 K60 C38 C37 SING Y N 27 K60 C33 C34 SING Y N 28 K60 C34 C35 DOUB Y N 29 K60 C35 C36 SING Y N 30 K60 C36 C37 DOUB Y N 31 K60 N20 C21 SING N N 32 K60 C21 O22 DOUB N N 33 K60 C21 C29 SING N N 34 K60 C29 O28 SING N N 35 K60 C29 C25 SING N N 36 K60 O28 C26 SING N N 37 K60 C26 O27 DOUB N N 38 K60 C26 N24 SING N N 39 K60 C25 N24 SING N N 40 K60 N24 C43 SING N N 41 K60 C43 C44 DOUB Y N 42 K60 C43 C42 SING Y N 43 K60 C44 C45 SING Y N 44 K60 C45 C40 DOUB Y N 45 K60 C40 C41 SING Y N 46 K60 C42 C41 DOUB Y N 47 K60 C41 C46 SING N N 48 K60 C46 F1 SING N N 49 K60 C46 F2 SING N N 50 K60 C46 F3 SING N N 51 K60 C4 H4 SING N N 52 K60 C18 H18 SING N N 53 K60 C18 H18A SING N N 54 K60 C7 H7 SING N N 55 K60 C6 H6 SING N N 56 K60 C12 H12 SING N N 57 K60 C12 H12A SING N N 58 K60 C13 H13 SING N N 59 K60 C14 H14 SING N N 60 K60 C14 H14A SING N N 61 K60 C14 H14B SING N N 62 K60 C15 H15 SING N N 63 K60 C15 H15A SING N N 64 K60 C15 H15B SING N N 65 K60 C16 H16 SING N N 66 K60 C16 H16A SING N N 67 K60 C17 H17 SING N N 68 K60 O18 HO18 SING N N 69 K60 C19 H19 SING N N 70 K60 C32 H32 SING N N 71 K60 C32 H32A SING N N 72 K60 C33 H33 SING N N 73 K60 C34 H34 SING N N 74 K60 C35 H35 SING N N 75 K60 C36 H36 SING N N 76 K60 C37 H37 SING N N 77 K60 N20 HN20 SING N N 78 K60 C29 H29 SING N N 79 K60 C25 H25 SING N N 80 K60 C25 H25A SING N N 81 K60 C44 H44 SING N N 82 K60 C45 H45 SING N N 83 K60 C40 H40 SING N N 84 K60 C42 H42 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 K60 SMILES ACDLabs 10.04 "FC(F)(F)c1cc(ccc1)N5C(=O)OC(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4OCOc4c3)C5" K60 SMILES_CANONICAL CACTVS 3.341 "CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)[S](=O)(=O)c4ccc5OCOc5c4" K60 SMILES CACTVS 3.341 "CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)[S](=O)(=O)c4ccc5OCOc5c4" K60 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)OCO5" K60 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3cccc(c3)C(F)(F)F)O)S(=O)(=O)c4ccc5c(c4)OCO5" K60 InChI InChI 1.03 "InChI=1S/C32H34F3N3O8S/c1-20(2)16-37(47(42,43)24-11-12-27-28(15-24)45-19-44-27)17-26(39)25(13-21-7-4-3-5-8-21)36-30(40)29-18-38(31(41)46-29)23-10-6-9-22(14-23)32(33,34)35/h3-12,14-15,20,25-26,29,39H,13,16-19H2,1-2H3,(H,36,40)/t25-,26+,29-/m0/s1" K60 InChIKey InChI 1.03 IAINWMUGEQGIGE-HFASVGIHSA-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 K60 "SYSTEMATIC NAME" ACDLabs 10.04 "(5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide" K60 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S)-N-[(2S,3R)-4-(1,3-benzodioxol-5-ylsulfonyl-(2-methylpropyl)amino)-3-hydroxy-1-phenyl-butan-2-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K60 "Create component" 2009-03-06 RCSB K60 "Modify aromatic_flag" 2011-06-04 RCSB K60 "Modify descriptor" 2011-06-04 RCSB K60 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K60 _pdbx_chem_comp_synonyms.name "(5S)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##