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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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/f/h34H 
MUI InChIKey         InChI                1.02b BUJKGFQFFGUYEM-MGBUEHSBDA 
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 
# 
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 
# 
