data_MUI # _chem_comp.id MUI _chem_comp.name "(5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H39 N3 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-08-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 637.743 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MUI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2I0A _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 MUI O45 O45 O 0 1 N N N 20.885 22.511 4.642 5.571 -9.123 0.044 O45 MUI 1 MUI C46 C46 C 0 1 N N N 20.479 23.632 4.943 4.762 -8.533 -0.676 C46 MUI 2 MUI C47 C47 C 0 1 N N N 19.808 24.512 3.940 4.252 -9.259 -1.887 C47 MUI 3 MUI C40 C40 C 0 1 Y N N 20.671 24.163 6.334 4.262 -7.187 -0.440 C40 MUI 4 MUI C41 C41 C 0 1 Y N N 20.134 25.397 6.698 3.344 -6.619 -1.323 C41 MUI 5 MUI C42 C42 C 0 1 Y N N 20.315 25.901 7.972 2.867 -5.328 -1.098 C42 MUI 6 MUI C45 C45 C 0 1 Y N N 21.403 23.438 7.264 4.703 -6.464 0.668 C45 MUI 7 MUI C44 C44 C 0 1 Y N N 21.595 23.942 8.547 4.226 -5.173 0.893 C44 MUI 8 MUI C43 C43 C 0 1 Y N N 21.033 25.170 8.922 3.305 -4.599 0.011 C43 MUI 9 MUI N24 N24 N 0 1 N N N 21.233 25.727 10.197 2.818 -3.279 0.240 N24 MUI 10 MUI C26 C26 C 0 1 N N N 21.561 25.066 11.288 3.149 -2.424 1.286 C26 MUI 11 MUI O27 O27 O 0 1 N N N 21.644 23.861 11.463 3.901 -2.609 2.233 O27 MUI 12 MUI O28 O28 O 0 1 N N N 21.879 26.009 12.331 2.459 -1.242 1.145 O28 MUI 13 MUI C25 C25 C 0 1 N N N 21.201 27.164 10.395 1.818 -2.669 -0.594 C25 MUI 14 MUI C29 C29 C 0 1 N N S 21.914 27.316 11.748 1.777 -1.241 -0.108 C29 MUI 15 MUI C21 C21 C 0 1 N N N 21.150 28.367 12.496 0.388 -0.750 0.139 C21 MUI 16 MUI O22 O22 O 0 1 N N N 21.220 29.531 12.115 0.038 -0.477 1.282 O22 MUI 17 MUI N20 N20 N 0 1 N N N 20.417 27.948 13.530 -0.383 -0.656 -1.001 N20 MUI 18 MUI C19 C19 C 0 1 N N S 19.500 28.809 14.284 -1.759 -0.203 -0.989 C19 MUI 19 MUI C32 C32 C 0 1 N N N 18.189 28.001 14.230 -2.048 0.546 -2.305 C32 MUI 20 MUI C38 C38 C 0 1 Y N N 17.888 27.620 12.785 -1.443 1.926 -2.368 C38 MUI 21 MUI C37 C37 C 0 1 Y N N 17.502 28.587 11.865 -2.175 3.011 -1.914 C37 MUI 22 MUI C36 C36 C 0 1 Y N N 17.260 28.231 10.539 -1.616 4.288 -1.973 C36 MUI 23 MUI C35 C35 C 0 1 Y N N 17.382 26.914 10.121 -0.331 4.463 -2.486 C35 MUI 24 MUI C34 C34 C 0 1 Y N N 17.772 25.941 11.034 0.395 3.362 -2.940 C34 MUI 25 MUI C33 C33 C 0 1 Y N N 18.018 26.292 12.356 -0.164 2.085 -2.881 C33 MUI 26 MUI C17 C17 C 0 1 N N R 19.975 29.155 15.695 -2.720 -1.384 -0.726 C17 MUI 27 MUI O18 O18 O 0 1 N N N 19.906 28.015 16.560 -2.416 -1.962 0.543 O18 MUI 28 MUI C16 C16 C 0 1 N N N 19.137 30.299 16.285 -2.629 -2.462 -1.810 C16 MUI 29 MUI N11 N11 N 0 1 N N S 19.388 31.547 15.520 -3.557 -3.572 -1.492 N11 MUI 30 MUI C12 C12 C 0 1 N N N 20.170 32.541 16.288 -2.889 -4.898 -1.567 C12 MUI 31 MUI C13 C13 C 0 1 N N N 21.662 32.189 16.295 -1.897 -5.101 -0.415 C13 MUI 32 MUI C15 C15 C 0 1 N N N 22.428 33.184 17.159 -2.570 -5.001 0.955 C15 MUI 33 MUI C14 C14 C 0 1 N N N 22.264 32.125 14.889 -1.131 -6.418 -0.543 C14 MUI 34 MUI S8 S8 S 0 1 N N N 18.072 32.219 14.814 -5.180 -3.459 -2.070 S8 MUI 35 MUI O10 O10 O 0 1 N N N 17.277 31.177 14.251 -5.600 -2.070 -2.054 O10 MUI 36 MUI O9 O9 O 0 1 N N N 18.621 33.052 13.769 -6.000 -4.460 -1.414 O9 MUI 37 MUI C5 C5 C 0 1 Y N N 17.193 33.101 15.852 -5.019 -3.940 -3.767 C5 MUI 38 MUI C6 C6 C 0 1 Y N N 16.211 32.517 16.662 -4.768 -2.971 -4.720 C6 MUI 39 MUI C7 C7 C 0 1 Y N N 15.476 33.289 17.576 -4.643 -3.350 -6.057 C7 MUI 40 MUI C2 C2 C 0 1 Y N N 15.706 34.659 17.689 -4.771 -4.692 -6.416 C2 MUI 41 MUI O19 O19 O 0 1 N N N 14.975 35.400 18.590 -4.650 -5.062 -7.720 O19 MUI 42 MUI C18 C18 C 0 1 N N N 15.294 36.759 18.901 -4.391 -4.027 -8.667 C18 MUI 43 MUI C3 C3 C 0 1 Y N N 16.679 35.249 16.871 -5.025 -5.655 -5.438 C3 MUI 44 MUI C4 C4 C 0 1 Y N N 17.409 34.472 15.966 -5.150 -5.275 -4.102 C4 MUI 45 MUI H471 1H47 H 0 0 N N N 19.643 25.508 4.377 4.404 -8.711 -2.830 H471 MUI 46 MUI H472 2H47 H 0 0 N N N 20.446 24.604 3.049 3.184 -9.517 -1.822 H472 MUI 47 MUI H473 3H47 H 0 0 N N N 18.841 24.072 3.655 4.757 -10.227 -2.059 H473 MUI 48 MUI H41 H41 H 0 1 N N N 19.569 25.967 5.975 2.994 -7.173 -2.191 H41 MUI 49 MUI H42 H42 H 0 1 N N N 19.900 26.863 8.234 2.152 -4.896 -1.794 H42 MUI 50 MUI H45 H45 H 0 1 N N N 21.824 22.482 6.992 5.420 -6.896 1.363 H45 MUI 51 MUI H44 H44 H 0 1 N N N 22.182 23.382 9.260 4.577 -4.619 1.760 H44 MUI 52 MUI H251 1H25 H 0 0 N N N 21.723 27.703 9.591 0.869 -3.199 -0.456 H251 MUI 53 MUI H252 2H25 H 0 0 N N N 20.186 27.588 10.382 2.111 -2.732 -1.648 H252 MUI 54 MUI H29 H29 H 0 1 N N N 22.964 27.643 11.721 2.282 -0.550 -0.789 H29 MUI 55 MUI HN20 HN20 H 0 0 N N N 20.498 26.990 13.807 0.033 -0.915 -1.889 HN20 MUI 56 MUI H19 H19 H 0 1 N N N 19.403 29.818 13.858 -1.831 0.498 -0.148 H19 MUI 57 MUI H321 1H32 H 0 0 N N N 17.365 28.611 14.628 -1.716 -0.052 -3.164 H321 MUI 58 MUI H322 2H32 H 0 0 N N N 18.294 27.089 14.836 -3.134 0.650 -2.438 H322 MUI 59 MUI H37 H37 H 0 1 N N N 17.389 29.615 12.177 -3.177 2.885 -1.512 H37 MUI 60 MUI H36 H36 H 0 1 N N N 16.974 28.991 9.827 -2.181 5.145 -1.619 H36 MUI 61 MUI H35 H35 H 0 1 N N N 17.176 26.647 9.095 0.105 5.457 -2.532 H35 MUI 62 MUI H34 H34 H 0 1 N N N 17.884 24.915 10.717 1.396 3.498 -3.339 H34 MUI 63 MUI H33 H33 H 0 1 N N N 18.314 25.531 13.063 0.409 1.233 -3.237 H33 MUI 64 MUI H17 H17 H 0 1 N N N 21.024 29.477 15.620 -3.748 -1.006 -0.674 H17 MUI 65 MUI HO18 HO18 H 0 0 N N N 19.891 27.221 16.038 -2.824 -1.390 1.210 HO18 MUI 66 MUI H161 1H16 H 0 0 N N N 19.417 30.453 17.338 -1.620 -2.882 -1.877 H161 MUI 67 MUI H162 2H16 H 0 0 N N N 18.070 30.040 16.222 -2.914 -2.061 -2.788 H162 MUI 68 MUI H121 1H12 H 0 0 N N N 20.040 33.531 15.826 -2.379 -4.975 -2.533 H121 MUI 69 MUI H122 2H12 H 0 0 N N N 19.807 32.543 17.326 -3.664 -5.672 -1.537 H122 MUI 70 MUI H13 H13 H 0 1 N N N 21.755 31.180 16.723 -1.163 -4.287 -0.477 H13 MUI 71 MUI H151 1H15 H 0 0 N N N 22.613 32.744 18.150 -3.269 -5.825 1.127 H151 MUI 72 MUI H152 2H15 H 0 0 N N N 23.389 33.422 16.679 -1.820 -5.030 1.753 H152 MUI 73 MUI H153 3H15 H 0 0 N N N 21.835 34.104 17.271 -3.121 -4.059 1.050 H153 MUI 74 MUI H141 1H14 H 0 0 N N N 21.455 32.110 14.144 -1.792 -7.285 -0.439 H141 MUI 75 MUI H142 2H14 H 0 0 N N N 22.900 33.007 14.722 -0.360 -6.492 0.232 H142 MUI 76 MUI H143 3H14 H 0 0 N N N 22.870 31.212 14.791 -0.632 -6.485 -1.516 H143 MUI 77 MUI H6 H6 H 0 1 N N N 16.016 31.458 16.582 -4.666 -1.923 -4.451 H6 MUI 78 MUI H7 H7 H 0 1 N N N 14.727 32.818 18.196 -4.446 -2.596 -6.813 H7 MUI 79 MUI H181 1H18 H 0 0 N N N 15.376 36.877 19.992 -4.385 -3.060 -8.159 H181 MUI 80 MUI H182 2H18 H 0 0 N N N 16.251 37.028 18.430 -5.163 -4.039 -9.441 H182 MUI 81 MUI H183 3H18 H 0 0 N N N 14.500 37.418 18.520 -3.415 -4.201 -9.126 H183 MUI 82 MUI H3 H3 H 0 1 N N N 16.866 36.310 16.940 -5.126 -6.701 -5.712 H3 MUI 83 MUI H4 H4 H 0 1 N N N 18.155 34.944 15.344 -5.348 -6.033 -3.349 H4 MUI 84 # 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 MUI O45 C46 DOUB N N 1 MUI C46 C47 SING N N 2 MUI C46 C40 SING N N 3 MUI C47 H471 SING N N 4 MUI C47 H472 SING N N 5 MUI C47 H473 SING N N 6 MUI C40 C41 DOUB Y N 7 MUI C40 C45 SING Y N 8 MUI C41 C42 SING Y N 9 MUI C41 H41 SING N N 10 MUI C42 C43 DOUB Y N 11 MUI C42 H42 SING N N 12 MUI C45 C44 DOUB Y N 13 MUI C45 H45 SING N N 14 MUI C44 C43 SING Y N 15 MUI C44 H44 SING N N 16 MUI C43 N24 SING N N 17 MUI N24 C25 SING N N 18 MUI N24 C26 SING N N 19 MUI C26 O27 DOUB N N 20 MUI C26 O28 SING N N 21 MUI O28 C29 SING N N 22 MUI C25 C29 SING N N 23 MUI C25 H251 SING N N 24 MUI C25 H252 SING N N 25 MUI C29 C21 SING N N 26 MUI C29 H29 SING N N 27 MUI C21 O22 DOUB N N 28 MUI C21 N20 SING N N 29 MUI N20 C19 SING N N 30 MUI N20 HN20 SING N N 31 MUI C19 C32 SING N N 32 MUI C19 C17 SING N N 33 MUI C19 H19 SING N N 34 MUI C32 C38 SING N N 35 MUI C32 H321 SING N N 36 MUI C32 H322 SING N N 37 MUI C38 C37 DOUB Y N 38 MUI C38 C33 SING Y N 39 MUI C37 C36 SING Y N 40 MUI C37 H37 SING N N 41 MUI C36 C35 DOUB Y N 42 MUI C36 H36 SING N N 43 MUI C35 C34 SING Y N 44 MUI C35 H35 SING N N 45 MUI C34 C33 DOUB Y N 46 MUI C34 H34 SING N N 47 MUI C33 H33 SING N N 48 MUI C17 C16 SING N N 49 MUI C17 O18 SING N N 50 MUI C17 H17 SING N N 51 MUI O18 HO18 SING N N 52 MUI C16 N11 SING N N 53 MUI C16 H161 SING N N 54 MUI C16 H162 SING N N 55 MUI N11 S8 SING N N 56 MUI N11 C12 SING N N 57 MUI C12 C13 SING N N 58 MUI C12 H121 SING N N 59 MUI C12 H122 SING N N 60 MUI C13 C14 SING N N 61 MUI C13 C15 SING N N 62 MUI C13 H13 SING N N 63 MUI C15 H151 SING N N 64 MUI C15 H152 SING N N 65 MUI C15 H153 SING N N 66 MUI C14 H141 SING N N 67 MUI C14 H142 SING N N 68 MUI C14 H143 SING N N 69 MUI S8 O9 DOUB N N 70 MUI S8 O10 DOUB N N 71 MUI S8 C5 SING N N 72 MUI C5 C4 DOUB Y N 73 MUI C5 C6 SING Y N 74 MUI C6 C7 DOUB Y N 75 MUI C6 H6 SING N N 76 MUI C7 C2 SING Y N 77 MUI C7 H7 SING N N 78 MUI C2 C3 DOUB Y N 79 MUI C2 O19 SING N N 80 MUI O19 C18 SING N N 81 MUI C18 H181 SING N N 82 MUI C18 H182 SING N N 83 MUI C18 H183 SING N N 84 MUI C3 C4 SING Y N 85 MUI C3 H3 SING N N 86 MUI C4 H4 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 MUI SMILES ACDLabs 10.04 "O=C4OC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CN4c3ccc(C(=O)C)cc3" MUI SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4ccc(cc4)C(C)=O" MUI SMILES CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH]3CN(C(=O)O3)c4ccc(cc4)C(C)=O" MUI 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)c3ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC" MUI SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CN(CC(C(Cc1ccccc1)NC(=O)C2CN(C(=O)O2)c3ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC" MUI InChI InChI 1.03 "InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1" MUI InChIKey InChI 1.03 BUJKGFQFFGUYEM-YPKYBTACSA-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 MUI "SYSTEMATIC NAME" ACDLabs 10.04 "(5S)-3-(4-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide" MUI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S)-3-(4-ethanoylphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-butan-2-yl]-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 MUI "Create component" 2006-08-11 RCSB MUI "Modify descriptor" 2011-06-04 RCSB #