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 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 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 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" MUT InChI InChI 1.03 "InChI=1S/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" MUT InChIKey InChI 1.03 SLMZIXVIEWNEAM-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MUT "Create component" 2006-08-11 RCSB MUT "Modify descriptor" 2011-06-04 RCSB #