data_K62 # _chem_comp.id K62 _chem_comp.name ;(5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)pr opyl]-2-oxo-5-oxazolidinecarboxamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H37 N3 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(5S)-3-(3-acetylphenyl)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2- oxo-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 651.727 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K62 _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 3GI5 _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 K62 O45 O45 O 0 1 N N N 18.485 27.669 5.850 9.527 0.689 -0.140 O45 K62 1 K62 C46 C46 C 0 1 N N N 18.728 26.491 5.628 9.130 1.755 0.280 C46 K62 2 K62 C47 C47 C 0 1 N N N 18.128 25.773 4.452 10.077 2.923 0.388 C47 K62 3 K62 C41 C41 C 0 1 Y N N 19.652 25.760 6.564 7.721 1.911 0.678 C41 K62 4 K62 C40 C40 C 0 1 Y N N 20.172 24.519 6.205 7.260 3.139 1.163 C40 K62 5 K62 C45 C45 C 0 1 Y N N 21.019 23.854 7.080 5.939 3.280 1.535 C45 K62 6 K62 C44 C44 C 0 1 Y N N 21.366 24.428 8.298 5.068 2.212 1.431 C44 K62 7 K62 C42 C42 C 0 1 Y N N 19.997 26.339 7.789 6.838 0.833 0.568 C42 K62 8 K62 C43 C43 C 0 1 Y N N 20.855 25.677 8.679 5.516 0.986 0.951 C43 K62 9 K62 N24 N24 N 0 1 N N N 21.192 26.260 9.920 4.628 -0.091 0.848 N24 K62 10 K62 C26 C26 C 0 1 N N N 21.529 25.579 11.017 4.938 -1.317 0.403 C26 K62 11 K62 O27 O27 O 0 1 N N N 21.612 24.373 11.185 6.054 -1.625 0.032 O27 K62 12 K62 O28 O28 O 0 1 N N N 21.856 26.484 12.093 3.908 -2.170 0.403 O28 K62 13 K62 C25 C25 C 0 1 N N N 21.239 27.703 10.125 3.205 -0.065 1.218 C25 K62 14 K62 C29 C29 C 0 1 N N S 21.868 27.805 11.538 2.718 -1.493 0.903 C29 K62 15 K62 C21 C21 C 0 1 N N N 21.053 28.792 12.321 1.641 -1.469 -0.151 C21 K62 16 K62 O22 O22 O 0 1 N N N 21.073 29.956 11.942 1.865 -1.917 -1.256 O22 K62 17 K62 N20 N20 N 0 1 N N N 20.345 28.345 13.376 0.430 -0.951 0.134 N20 K62 18 K62 C19 C19 C 0 1 N N S 19.417 29.204 14.125 -0.616 -0.928 -0.891 C19 K62 19 K62 C32 C32 C 0 1 N N N 18.093 28.422 14.019 -1.354 -2.269 -0.897 C32 K62 20 K62 C38 C38 C 0 1 Y N N 17.786 28.119 12.554 -0.406 -3.362 -1.319 C38 K62 21 K62 C37 C37 C 0 1 Y N N 17.394 29.124 11.669 0.337 -4.038 -0.370 C37 K62 22 K62 C36 C36 C 0 1 Y N N 17.136 28.829 10.319 1.206 -5.040 -0.757 C36 K62 23 K62 C35 C35 C 0 1 Y N N 17.278 27.539 9.839 1.332 -5.367 -2.094 C35 K62 24 K62 C34 C34 C 0 1 Y N N 17.663 26.535 10.719 0.589 -4.692 -3.044 C34 K62 25 K62 C33 C33 C 0 1 Y N N 17.918 26.822 12.061 -0.284 -3.692 -2.656 C33 K62 26 K62 C17 C17 C 0 1 N N R 19.862 29.499 15.559 -1.606 0.197 -0.585 C17 K62 27 K62 O18 O18 O 0 1 N N N 19.769 28.334 16.419 -2.284 -0.086 0.641 O18 K62 28 K62 C16 C16 C 0 1 N N N 19.015 30.646 16.139 -2.627 0.302 -1.719 C16 K62 29 K62 N11 N11 N 0 1 N N N 19.268 31.928 15.429 -3.491 1.463 -1.493 N11 K62 30 K62 C12 C12 C 0 1 N N N 20.053 32.892 16.242 -2.933 2.816 -1.566 C12 K62 31 K62 C13 C13 C 0 1 N N N 21.535 32.480 16.302 -2.927 3.288 -3.021 C13 K62 32 K62 C15 C15 C 0 1 N N N 22.309 33.438 17.197 -4.367 3.417 -3.522 C15 K62 33 K62 C14 C14 C 0 1 N N N 22.168 32.443 14.906 -2.231 4.648 -3.114 C14 K62 34 K62 S8 S8 S 0 1 N N N 17.961 32.576 14.697 -5.098 1.247 -1.156 S8 K62 35 K62 O9 O9 O 0 1 N N N 18.477 33.480 13.715 -5.723 2.507 -1.361 O9 K62 36 K62 O10 O10 O 0 1 N N N 17.204 31.504 14.089 -5.494 0.063 -1.834 O10 K62 37 K62 C5 C5 C 0 1 Y N N 17.057 33.401 15.765 -5.227 0.902 0.566 C5 K62 38 K62 C6 C6 C 0 1 Y N N 16.066 32.727 16.481 -5.258 1.941 1.478 C6 K62 39 K62 C7 C7 C 0 1 Y N N 15.287 33.392 17.441 -5.360 1.674 2.831 C7 K62 40 K62 C4 C4 C 0 1 Y N N 17.266 34.775 16.021 -5.304 -0.408 1.003 C4 K62 41 K62 C3 C3 C 0 1 Y N N 16.487 35.423 16.981 -5.406 -0.682 2.357 C3 K62 42 K62 O29 O29 O 0 1 N N N 16.497 36.730 17.405 -5.495 -1.862 3.038 O29 K62 43 K62 C2 C2 C 0 1 Y N N 15.517 34.736 17.675 -5.432 0.365 3.276 C2 K62 44 K62 O19 O19 O 0 1 N N N 14.897 35.570 18.556 -5.535 -0.160 4.532 O19 K62 45 K62 C18 C18 C 0 1 N N N 15.538 36.861 18.467 -5.985 -1.515 4.346 C18 K62 46 K62 H47 H47 H 0 1 N N N 17.981 26.483 3.624 11.066 2.621 0.046 H47 K62 47 K62 H47A H47A H 0 0 N N N 18.805 24.968 4.129 9.713 3.744 -0.230 H47A K62 48 K62 H47B H47B H 0 0 N N N 17.158 25.342 4.742 10.135 3.248 1.427 H47B K62 49 K62 H40 H40 H 0 1 N N N 19.918 24.077 5.253 7.938 3.976 1.246 H40 K62 50 K62 H45 H45 H 0 1 N N N 21.411 22.884 6.813 5.585 4.229 1.910 H45 K62 51 K62 H44 H44 H 0 1 N N N 22.039 23.904 8.960 4.035 2.330 1.724 H44 K62 52 K62 H42 H42 H 0 1 N N N 19.598 27.307 8.053 7.186 -0.117 0.190 H42 K62 53 K62 H25 H25 H 0 1 N N N 21.850 28.209 9.363 3.088 0.156 2.279 H25 K62 54 K62 H25A H25A H 0 0 N N N 20.258 28.193 10.042 2.665 0.663 0.612 H25A K62 55 K62 H29 H29 H 0 1 N N N 22.908 28.163 11.541 2.355 -1.977 1.810 H29 K62 56 K62 HN20 HN20 H 0 0 N N N 20.455 27.393 13.660 0.251 -0.594 1.017 HN20 K62 57 K62 H19 H19 H 0 1 N N N 19.345 30.223 13.718 -0.164 -0.758 -1.868 H19 K62 58 K62 H32 H32 H 0 1 N N N 18.182 27.477 14.576 -1.730 -2.481 0.103 H32 K62 59 K62 H32A H32A H 0 0 N N N 17.279 29.028 14.443 -2.188 -2.221 -1.597 H32A K62 60 K62 H37 H37 H 0 1 N N N 17.288 30.138 12.025 0.238 -3.782 0.675 H37 K62 61 K62 H36 H36 H 0 1 N N N 16.824 29.617 9.650 1.787 -5.568 -0.014 H36 K62 62 K62 H35 H35 H 0 1 N N N 17.093 27.316 8.799 2.012 -6.150 -2.396 H35 K62 63 K62 H34 H34 H 0 1 N N N 17.766 25.521 10.361 0.688 -4.947 -4.089 H34 K62 64 K62 H33 H33 H 0 1 N N N 18.222 26.028 12.727 -0.867 -3.167 -3.398 H33 K62 65 K62 H17 H17 H 0 1 N N N 20.922 29.792 15.521 -1.067 1.140 -0.493 H17 K62 66 K62 HO18 HO18 H 0 0 N N N 19.749 27.548 15.886 -2.825 -0.887 0.616 HO18 K62 67 K62 H16 H16 H 0 1 N N N 17.951 30.388 16.034 -2.104 0.417 -2.669 H16 K62 68 K62 H16A H16A H 0 0 N N N 19.290 30.777 17.196 -3.234 -0.603 -1.746 H16A K62 69 K62 H12 H12 H 0 1 N N N 19.977 33.890 15.786 -3.542 3.493 -0.967 H12 K62 70 K62 H12A H12A H 0 0 N N N 19.648 32.902 17.265 -1.913 2.809 -1.182 H12A K62 71 K62 H13 H13 H 0 1 N N N 21.583 31.465 16.723 -2.392 2.564 -3.636 H13 K62 72 K62 H15 H15 H 0 1 N N N 22.496 32.961 18.171 -4.902 4.141 -2.907 H15 K62 73 K62 H15A H15A H 0 0 N N N 23.269 33.689 16.722 -4.362 3.753 -4.559 H15A K62 74 K62 H15B H15B H 0 0 N N N 21.722 34.356 17.345 -4.862 2.448 -3.456 H15B K62 75 K62 H14 H14 H 0 1 N N N 21.375 32.434 14.143 -1.205 4.556 -2.757 H14 K62 76 K62 H14A H14A H 0 0 N N N 22.801 33.332 14.767 -2.227 4.984 -4.150 H14A K62 77 K62 H14B H14B H 0 0 N N N 22.782 31.536 14.806 -2.766 5.372 -2.499 H14B K62 78 K62 H6 H6 H 0 1 N N N 15.896 31.677 16.293 -5.203 2.962 1.132 H6 K62 79 K62 H7 H7 H 0 1 N N N 14.521 32.863 17.988 -5.384 2.488 3.541 H7 K62 80 K62 H4 H4 H 0 1 N N N 18.023 35.320 15.477 -5.284 -1.217 0.289 H4 K62 81 K62 H18 H18 H 0 1 N N N 16.033 37.121 19.414 -7.074 -1.565 4.372 H18 K62 82 K62 H18A H18A H 0 0 N N N 14.814 37.666 18.270 -5.553 -2.169 5.103 H18A K62 83 # # 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 K62 O45 C46 DOUB N N 1 K62 C46 C47 SING N N 2 K62 C46 C41 SING N N 3 K62 C41 C40 DOUB Y N 4 K62 C41 C42 SING Y N 5 K62 C40 C45 SING Y N 6 K62 C45 C44 DOUB Y N 7 K62 C44 C43 SING Y N 8 K62 C42 C43 DOUB Y N 9 K62 C43 N24 SING N N 10 K62 N24 C26 SING N N 11 K62 N24 C25 SING N N 12 K62 C26 O27 DOUB N N 13 K62 C26 O28 SING N N 14 K62 O28 C29 SING N N 15 K62 C25 C29 SING N N 16 K62 C29 C21 SING N N 17 K62 C21 O22 DOUB N N 18 K62 C21 N20 SING N N 19 K62 N20 C19 SING N N 20 K62 C19 C32 SING N N 21 K62 C19 C17 SING N N 22 K62 C32 C38 SING N N 23 K62 C38 C37 DOUB Y N 24 K62 C38 C33 SING Y N 25 K62 C37 C36 SING Y N 26 K62 C36 C35 DOUB Y N 27 K62 C35 C34 SING Y N 28 K62 C34 C33 DOUB Y N 29 K62 C17 O18 SING N N 30 K62 C17 C16 SING N N 31 K62 C16 N11 SING N N 32 K62 N11 C12 SING N N 33 K62 N11 S8 SING N N 34 K62 C12 C13 SING N N 35 K62 C13 C15 SING N N 36 K62 C13 C14 SING N N 37 K62 S8 O9 DOUB N N 38 K62 S8 O10 DOUB N N 39 K62 S8 C5 SING N N 40 K62 C5 C6 DOUB Y N 41 K62 C5 C4 SING Y N 42 K62 C6 C7 SING Y N 43 K62 C7 C2 DOUB Y N 44 K62 C4 C3 DOUB Y N 45 K62 C3 O29 SING N N 46 K62 C3 C2 SING Y N 47 K62 O29 C18 SING N N 48 K62 C2 O19 SING N N 49 K62 O19 C18 SING N N 50 K62 C47 H47 SING N N 51 K62 C47 H47A SING N N 52 K62 C47 H47B SING N N 53 K62 C40 H40 SING N N 54 K62 C45 H45 SING N N 55 K62 C44 H44 SING N N 56 K62 C42 H42 SING N N 57 K62 C25 H25 SING N N 58 K62 C25 H25A SING N N 59 K62 C29 H29 SING N N 60 K62 N20 HN20 SING N N 61 K62 C19 H19 SING N N 62 K62 C32 H32 SING N N 63 K62 C32 H32A SING N N 64 K62 C37 H37 SING N N 65 K62 C36 H36 SING N N 66 K62 C35 H35 SING N N 67 K62 C34 H34 SING N N 68 K62 C33 H33 SING N N 69 K62 C17 H17 SING N N 70 K62 O18 HO18 SING N N 71 K62 C16 H16 SING N N 72 K62 C16 H16A SING N N 73 K62 C12 H12 SING N N 74 K62 C12 H12A SING N N 75 K62 C13 H13 SING N N 76 K62 C15 H15 SING N N 77 K62 C15 H15A SING N N 78 K62 C15 H15B SING N N 79 K62 C14 H14 SING N N 80 K62 C14 H14A SING N N 81 K62 C14 H14B SING N N 82 K62 C6 H6 SING N N 83 K62 C7 H7 SING N N 84 K62 C4 H4 SING N N 85 K62 C18 H18 SING N N 86 K62 C18 H18A SING N N 87 # # 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 K62 SMILES ACDLabs 10.04 "O=C(c1cc(ccc1)N5C(=O)OC(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4OCOc4c3)C5)C" K62 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(C)=O)[S](=O)(=O)c4ccc5OCOc5c4" K62 SMILES CACTVS 3.341 "CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3cccc(c3)C(C)=O)[S](=O)(=O)c4ccc5OCOc5c4" K62 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(=O)C)O)S(=O)(=O)c4ccc5c(c4)OCO5" K62 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3cccc(c3)C(=O)C)O)S(=O)(=O)c4ccc5c(c4)OCO5" K62 InChI InChI 1.03 "InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1" K62 InChIKey InChI 1.03 GNJDFMNCMAQPGN-QXIHQKPUSA-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 K62 "SYSTEMATIC NAME" ACDLabs 10.04 "(5S)-3-(3-acetylphenyl)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-1,3-oxazolidine-5-carboxamide" K62 "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]-3-(3-ethanoylphenyl)-2-oxo-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 K62 "Create component" 2009-03-06 RCSB K62 "Modify aromatic_flag" 2011-06-04 RCSB K62 "Modify descriptor" 2011-06-04 RCSB K62 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id K62 _pdbx_chem_comp_synonyms.name "(5S)-3-(3-acetylphenyl)-N-{(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}-2-oxo-1,3-oxazolidine-5-carboxamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##