data_MUT
# 
_chem_comp.id                                    MUT 
_chem_comp.name                                  (5S)-3-(3-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                     MUT 
_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        2I0D 
_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 
MUT O9   O9   O 0 1 N N N 18.471 33.379 13.733 -5.600 -2.070 -2.054 O9   MUT 1  
MUT S8   S8   S 0 1 N N N 17.942 32.507 14.763 -5.180 -3.459 -2.070 S8   MUT 2  
MUT O10  O10  O 0 1 N N N 17.176 31.447 14.162 -6.000 -4.460 -1.414 O10  MUT 3  
MUT C5   C5   C 0 1 Y N N 17.035 33.396 15.781 -5.019 -3.940 -3.767 C5   MUT 4  
MUT C4   C4   C 0 1 Y N N 17.294 34.762 15.963 -4.768 -2.971 -4.720 C4   MUT 5  
MUT C3   C3   C 0 1 Y N N 16.562 35.543 16.859 -4.643 -3.350 -6.057 C3   MUT 6  
MUT C2   C2   C 0 1 Y N N 15.567 34.944 17.651 -4.771 -4.692 -6.416 C2   MUT 7  
MUT O19  O19  O 0 1 N N N 14.856 35.651 18.586 -4.650 -5.062 -7.720 O19  MUT 8  
MUT C18  C18  C 0 1 N N N 15.038 37.055 18.795 -4.391 -4.027 -8.667 C18  MUT 9  
MUT C7   C7   C 0 1 Y N N 15.320 33.579 17.507 -5.025 -5.655 -5.438 C7   MUT 10 
MUT C6   C6   C 0 1 Y N N 16.055 32.813 16.588 -5.150 -5.275 -4.102 C6   MUT 11 
MUT N11  N11  N 0 1 N N S 19.218 31.838 15.499 -3.557 -3.572 -1.492 N11  MUT 12 
MUT C12  C12  C 0 1 N N N 19.988 32.799 16.332 -2.889 -4.898 -1.567 C12  MUT 13 
MUT C13  C13  C 0 1 N N N 21.474 32.433 16.321 -1.897 -5.101 -0.415 C13  MUT 14 
MUT C14  C14  C 0 1 N N N 22.063 32.393 14.912 -2.570 -5.001 0.955  C14  MUT 15 
MUT C15  C15  C 0 1 N N N 22.299 33.386 17.177 -1.131 -6.418 -0.543 C15  MUT 16 
MUT C16  C16  C 0 1 N N N 18.936 30.552 16.162 -2.629 -2.462 -1.810 C16  MUT 17 
MUT C17  C17  C 0 1 N N R 19.830 29.452 15.571 -2.720 -1.384 -0.726 C17  MUT 18 
MUT O18  O18  O 0 1 N N N 19.760 28.294 16.423 -2.416 -1.962 0.543  O18  MUT 19 
MUT C19  C19  C 0 1 N N S 19.395 29.167 14.120 -1.759 -0.203 -0.989 C19  MUT 20 
MUT C32  C32  C 0 1 N N N 18.056 28.415 14.007 -2.048 0.546  -2.305 C32  MUT 21 
MUT C38  C38  C 0 1 Y N N 17.768 28.079 12.548 -1.443 1.926  -2.368 C38  MUT 22 
MUT C33  C33  C 0 1 Y N N 17.954 26.785 12.051 -2.175 3.011  -1.914 C33  MUT 23 
MUT C34  C34  C 0 1 Y N N 17.722 26.483 10.718 -1.616 4.288  -1.973 C34  MUT 24 
MUT C35  C35  C 0 1 Y N N 17.276 27.474 9.847  -0.331 4.463  -2.486 C35  MUT 25 
MUT C36  C36  C 0 1 Y N N 17.094 28.761 10.334 0.395  3.362  -2.940 C36  MUT 26 
MUT C37  C37  C 0 1 Y N N 17.335 29.066 11.675 -0.164 2.085  -2.881 C37  MUT 27 
MUT N20  N20  N 0 1 N N N 20.340 28.300 13.395 -0.383 -0.656 -1.001 N20  MUT 28 
MUT C21  C21  C 0 1 N N N 21.039 28.755 12.351 0.388  -0.750 0.139  C21  MUT 29 
MUT O22  O22  O 0 1 N N N 21.042 29.931 12.026 0.038  -0.477 1.282  O22  MUT 30 
MUT C29  C29  C 0 1 N N S 21.848 27.784 11.528 1.777  -1.241 -0.108 C29  MUT 31 
MUT O28  O28  O 0 1 N N N 21.836 26.469 12.084 2.459  -1.242 1.145  O28  MUT 32 
MUT C26  C26  C 0 1 N N N 21.458 25.568 11.016 3.149  -2.424 1.286  C26  MUT 33 
MUT O27  O27  O 0 1 N N N 21.527 24.366 11.213 3.901  -2.609 2.233  O27  MUT 34 
MUT C25  C25  C 0 1 N N N 21.206 27.688 10.121 1.818  -2.669 -0.594 C25  MUT 35 
MUT N24  N24  N 0 1 N N N 21.132 26.245 9.910  2.818  -3.279 0.240  N24  MUT 36 
MUT C43  C43  C 0 1 Y N N 20.779 25.665 8.659  3.305  -4.599 0.011  C43  MUT 37 
MUT C44  C44  C 0 1 Y N N 21.218 24.393 8.284  4.226  -5.173 0.894  C44  MUT 38 
MUT C45  C45  C 0 1 Y N N 20.849 23.824 7.061  4.703  -6.464 0.669  C45  MUT 39 
MUT C40  C40  C 0 1 Y N N 20.040 24.523 6.178  4.263  -7.187 -0.439 C40  MUT 40 
MUT C42  C42  C 0 1 Y N N 19.968 26.358 7.750  2.868  -5.329 -1.099 C42  MUT 41 
MUT C41  C41  C 0 1 Y N N 19.597 25.799 6.528  3.346  -6.620 -1.323 C41  MUT 42 
MUT C46  C46  C 0 1 N N N 18.697 26.594 5.576  2.887  -7.375 -2.478 C46  MUT 43 
MUT O45  O45  O 0 1 N N N 18.309 27.706 5.908  2.083  -6.964 -3.318 O45  MUT 44 
MUT C47  C47  C 0 1 N N N 18.295 25.990 4.265  3.438  -8.759 -2.666 C47  MUT 45 
MUT H4   H4   H 0 1 N N N 18.085 35.225 15.392 -4.666 -1.923 -4.451 H4   MUT 46 
MUT H3   H3   H 0 1 N N N 16.759 36.602 16.943 -4.446 -2.596 -6.813 H3   MUT 47 
MUT H181 1H18 H 0 0 N N N 15.085 37.263 19.874 -4.385 -3.060 -8.159 H181 MUT 48 
MUT H182 2H18 H 0 0 N N N 15.976 37.378 18.319 -5.163 -4.039 -9.441 H182 MUT 49 
MUT H183 3H18 H 0 0 N N N 14.194 37.604 18.353 -3.415 -4.201 -9.126 H183 MUT 50 
MUT H7   H7   H 0 1 N N N 14.557 33.107 18.108 -5.126 -6.701 -5.712 H7   MUT 51 
MUT H6   H6   H 0 1 N N N 15.859 31.754 16.504 -5.348 -6.033 -3.349 H6   MUT 52 
MUT H121 1H12 H 0 0 N N N 19.861 33.813 15.926 -2.379 -4.975 -2.533 H121 MUT 53 
MUT H122 2H12 H 0 0 N N N 19.615 32.758 17.366 -3.664 -5.672 -1.537 H122 MUT 54 
MUT H13  H13  H 0 1 N N N 21.527 31.421 16.748 -1.163 -4.287 -0.477 H13  MUT 55 
MUT H141 1H14 H 0 0 N N N 21.248 32.383 14.173 -3.269 -5.825 1.127  H141 MUT 56 
MUT H142 2H14 H 0 0 N N N 22.692 33.281 14.752 -1.820 -5.030 1.753  H142 MUT 57 
MUT H143 3H14 H 0 0 N N N 22.673 31.485 14.796 -3.121 -4.059 1.050  H143 MUT 58 
MUT H151 1H15 H 0 0 N N N 22.498 32.923 18.155 -1.792 -7.285 -0.439 H151 MUT 59 
MUT H152 2H15 H 0 0 N N N 23.253 33.600 16.672 -0.360 -6.492 0.232  H152 MUT 60 
MUT H153 3H15 H 0 0 N N N 21.742 34.323 17.322 -0.632 -6.485 -1.516 H153 MUT 61 
MUT H161 1H16 H 0 0 N N N 19.138 30.646 17.239 -1.620 -2.882 -1.877 H161 MUT 62 
MUT H162 2H16 H 0 0 N N N 17.881 30.286 16.002 -2.914 -2.061 -2.788 H162 MUT 63 
MUT H17  H17  H 0 1 N N N 20.883 29.767 15.530 -3.748 -1.006 -0.674 H17  MUT 64 
MUT HO18 HO18 H 0 0 N N N 19.745 27.508 15.889 -2.824 -1.390 1.210  HO18 MUT 65 
MUT H19  H19  H 0 1 N N N 19.334 30.179 13.694 -1.831 0.498  -0.148 H19  MUT 66 
MUT H321 1H32 H 0 0 N N N 17.248 29.050 14.400 -1.716 -0.052 -3.164 H321 MUT 67 
MUT H322 2H32 H 0 0 N N N 18.115 27.483 14.588 -3.134 0.650  -2.438 H322 MUT 68 
MUT H33  H33  H 0 1 N N N 18.285 26.004 12.720 -3.177 2.885  -1.512 H33  MUT 69 
MUT H34  H34  H 0 1 N N N 17.887 25.479 10.355 -2.181 5.145  -1.619 H34  MUT 70 
MUT H35  H35  H 0 1 N N N 17.075 27.245 8.811  0.105  5.457  -2.532 H35  MUT 71 
MUT H36  H36  H 0 1 N N N 16.760 29.540 9.664  1.396  3.498  -3.339 H36  MUT 72 
MUT H37  H37  H 0 1 N N N 17.184 30.073 12.034 0.409  1.233  -3.237 H37  MUT 73 
MUT HN20 HN20 H 0 0 N N N 20.461 27.352 13.690 0.033  -0.915 -1.889 HN20 MUT 74 
MUT H29  H29  H 0 1 N N N 22.885 28.151 11.499 2.282  -0.550 -0.789 H29  MUT 75 
MUT H251 1H25 H 0 0 N N N 21.820 28.184 9.355  0.869  -3.199 -0.456 H251 MUT 76 
MUT H252 2H25 H 0 0 N N N 20.230 28.191 10.050 2.111  -2.732 -1.648 H252 MUT 77 
MUT H44  H44  H 0 1 N N N 21.857 23.836 8.954  4.576  -4.618 1.761  H44  MUT 78 
MUT H45  H45  H 0 1 N N N 21.196 22.834 6.803  5.418  -6.906 1.357  H45  MUT 79 
MUT H40  H40  H 0 1 N N N 19.757 24.086 5.232  4.642  -8.193 -0.605 H40  MUT 80 
MUT H42  H42  H 0 1 N N N 19.622 27.349 8.002  2.152  -4.886 -1.788 H42  MUT 81 
MUT H471 1H47 H 0 0 N N N 18.196 26.784 3.510  3.288  -9.417 -1.796 H471 MUT 82 
MUT H472 2H47 H 0 0 N N N 19.062 25.270 3.942  4.511  -8.771 -2.909 H472 MUT 83 
MUT H473 3H47 H 0 0 N N N 17.331 25.472 4.380  2.963  -9.308 -3.499 H473 MUT 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 
MUT O9  S8   DOUB N N 1  
MUT S8  O10  DOUB N N 2  
MUT S8  N11  SING N N 3  
MUT S8  C5   SING N N 4  
MUT C5  C4   DOUB Y N 5  
MUT C5  C6   SING Y N 6  
MUT C4  C3   SING Y N 7  
MUT C4  H4   SING N N 8  
MUT C3  C2   DOUB Y N 9  
MUT C3  H3   SING N N 10 
MUT C2  C7   SING Y N 11 
MUT C2  O19  SING N N 12 
MUT O19 C18  SING N N 13 
MUT C18 H181 SING N N 14 
MUT C18 H182 SING N N 15 
MUT C18 H183 SING N N 16 
MUT C7  C6   DOUB Y N 17 
MUT C7  H7   SING N N 18 
MUT C6  H6   SING N N 19 
MUT N11 C16  SING N N 20 
MUT N11 C12  SING N N 21 
MUT C12 C13  SING N N 22 
MUT C12 H121 SING N N 23 
MUT C12 H122 SING N N 24 
MUT C13 C14  SING N N 25 
MUT C13 C15  SING N N 26 
MUT C13 H13  SING N N 27 
MUT C14 H141 SING N N 28 
MUT C14 H142 SING N N 29 
MUT C14 H143 SING N N 30 
MUT C15 H151 SING N N 31 
MUT C15 H152 SING N N 32 
MUT C15 H153 SING N N 33 
MUT C16 C17  SING N N 34 
MUT C16 H161 SING N N 35 
MUT C16 H162 SING N N 36 
MUT C17 C19  SING N N 37 
MUT C17 O18  SING N N 38 
MUT C17 H17  SING N N 39 
MUT O18 HO18 SING N N 40 
MUT C19 N20  SING N N 41 
MUT C19 C32  SING N N 42 
MUT C19 H19  SING N N 43 
MUT C32 C38  SING N N 44 
MUT C32 H321 SING N N 45 
MUT C32 H322 SING N N 46 
MUT C38 C37  DOUB Y N 47 
MUT C38 C33  SING Y N 48 
MUT C33 C34  DOUB Y N 49 
MUT C33 H33  SING N N 50 
MUT C34 C35  SING Y N 51 
MUT C34 H34  SING N N 52 
MUT C35 C36  DOUB Y N 53 
MUT C35 H35  SING N N 54 
MUT C36 C37  SING Y N 55 
MUT C36 H36  SING N N 56 
MUT C37 H37  SING N N 57 
MUT N20 C21  SING N N 58 
MUT N20 HN20 SING N N 59 
MUT C21 C29  SING N N 60 
MUT C21 O22  DOUB N N 61 
MUT C29 C25  SING N N 62 
MUT C29 O28  SING N N 63 
MUT C29 H29  SING N N 64 
MUT O28 C26  SING N N 65 
MUT C26 N24  SING N N 66 
MUT C26 O27  DOUB N N 67 
MUT C25 N24  SING N N 68 
MUT C25 H251 SING N N 69 
MUT C25 H252 SING N N 70 
MUT N24 C43  SING N N 71 
MUT C43 C42  DOUB Y N 72 
MUT C43 C44  SING Y N 73 
MUT C44 C45  DOUB Y N 74 
MUT C44 H44  SING N N 75 
MUT C45 C40  SING Y N 76 
MUT C45 H45  SING N N 77 
MUT C40 C41  DOUB Y N 78 
MUT C40 H40  SING N N 79 
MUT C42 C41  SING Y N 80 
MUT C42 H42  SING N N 81 
MUT C41 C46  SING N N 82 
MUT C46 C47  SING N N 83 
MUT C46 O45  DOUB N N 84 
MUT C47 H471 SING N N 85 
MUT C47 H472 SING N N 86 
MUT C47 H473 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 
MUT SMILES           ACDLabs              10.04 O=C4OC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CN4c3cccc(C(=O)C)c3 
MUT InChI            InChI                1.02b 
InChI=1/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1/f/h34H 
MUT InChIKey         InChI                1.02b SLMZIXVIEWNEAM-MGBUEHSBDA 
MUT 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)c4cccc(c4)C(C)=O 
MUT 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)c4cccc(c4)C(C)=O 
MUT 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)c4ccc(cc4)OC 
MUT 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)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 
MUT "SYSTEMATIC NAME" ACDLabs              10.04 (5S)-3-(3-acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide       
MUT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (5S)-3-(3-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 
# 
