data_MU0 # _chem_comp.id MU0 _chem_comp.name "(5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)-3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)-YL)BUTANOYL]AMINO}-5-PHENYLPENTYL]-2-OXO-3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H45 N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-01 _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 655.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MU0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 MU0 O5 O5 O 0 1 N N N 18.651 32.518 13.804 4.075 1.698 0.923 O5 MU0 1 MU0 C26 C26 C 0 1 N N N 18.323 32.360 14.986 3.523 1.225 -0.048 C26 MU0 2 MU0 C27 C27 C 0 1 N N S 17.002 32.958 15.455 4.332 0.512 -1.101 C27 MU0 3 MU0 O28 O28 O 0 1 N N N 16.583 32.576 16.784 5.744 0.503 -0.742 O28 MU0 4 MU0 C30 C30 C 0 1 N N N 15.992 33.753 17.375 6.160 -0.760 -0.600 C30 MU0 5 MU0 O30 O30 O 0 1 N N N 15.365 33.759 18.422 7.301 -1.053 -0.302 O30 MU0 6 MU0 N31 N31 N 0 1 N N N 16.238 34.804 16.612 5.204 -1.673 -0.817 N31 MU0 7 MU0 C32 C32 C 0 1 N N N 17.021 34.492 15.425 3.951 -0.980 -1.155 C32 MU0 8 MU0 C33 C33 C 0 1 Y N N 15.924 36.113 17.029 5.370 -3.061 -0.736 C33 MU0 9 MU0 C38 C38 C 0 1 Y N N 14.634 36.435 17.436 4.298 -3.906 -0.991 C38 MU0 10 MU0 C37 C37 C 0 1 Y N N 14.341 37.728 17.856 4.466 -5.275 -0.910 C37 MU0 11 MU0 C36 C36 C 0 1 Y N N 15.331 38.699 17.882 5.699 -5.803 -0.575 C36 MU0 12 MU0 C35 C35 C 0 1 Y N N 16.619 38.375 17.485 6.768 -4.964 -0.321 C35 MU0 13 MU0 C34 C34 C 0 1 Y N N 16.913 37.086 17.058 6.609 -3.595 -0.406 C34 MU0 14 MU0 N4 N4 N 0 1 N N N 19.072 31.651 15.842 2.186 1.333 -0.183 N4 MU0 15 MU0 C25 C25 C 0 1 N N S 20.274 30.942 15.400 1.400 2.021 0.844 C25 MU0 16 MU0 C29 C29 C 0 1 N N N 21.518 31.437 16.138 1.401 3.525 0.564 C29 MU0 17 MU0 C4 C4 C 0 1 Y N N 21.752 32.899 15.876 2.802 4.061 0.710 C4 MU0 18 MU0 C9 C9 C 0 1 Y N N 22.198 33.311 14.626 3.647 4.092 -0.384 C9 MU0 19 MU0 C8 C8 C 0 1 Y N N 22.414 34.655 14.387 4.932 4.584 -0.251 C8 MU0 20 MU0 C5 C5 C 0 1 Y N N 21.520 33.844 16.884 3.240 4.528 1.935 C5 MU0 21 MU0 C6 C6 C 0 1 Y N N 21.737 35.200 16.638 4.525 5.020 2.068 C6 MU0 22 MU0 C7 C7 C 0 1 Y N N 22.183 35.604 15.386 5.372 5.045 0.975 C7 MU0 23 MU0 C24 C24 C 0 1 N N S 20.134 29.430 15.603 -0.038 1.499 0.819 C24 MU0 24 MU0 O4 O4 O 0 1 N N N 19.917 29.130 16.989 -0.613 1.745 -0.466 O4 MU0 25 MU0 C23 C23 C 0 1 N N N 18.961 28.807 14.848 -0.040 -0.005 1.098 C23 MU0 26 MU0 C12 C12 C 0 1 N N S 19.167 28.647 13.347 -1.481 -0.491 1.266 C12 MU0 27 MU0 N3 N3 N 0 1 N N N 20.456 28.044 13.044 -2.177 -0.409 -0.021 N3 MU0 28 MU0 C11 C11 C 0 1 N N N 21.302 28.502 12.114 -3.478 -0.060 -0.062 C11 MU0 29 MU0 O2 O2 O 0 1 N N N 21.140 29.508 11.436 -4.051 0.266 0.955 O2 MU0 30 MU0 C10 C10 C 0 1 N N S 22.504 27.615 11.897 -4.220 -0.074 -1.374 C10 MU0 31 MU0 C13 C13 C 0 1 N N N 23.796 28.439 11.920 -3.684 1.039 -2.276 C13 MU0 32 MU0 C14 C14 C 0 1 N N N 23.864 29.234 13.221 -2.246 0.716 -2.685 C14 MU0 33 MU0 C15 C15 C 0 1 N N N 24.999 27.529 11.734 -4.558 1.148 -3.527 C15 MU0 34 MU0 N1 N1 N 0 1 N N N 22.380 26.811 10.658 -5.649 0.141 -1.129 N1 MU0 35 MU0 C2 C2 C 0 1 N N N 22.341 27.559 9.399 -6.609 -0.885 -1.540 C2 MU0 36 MU0 C39 C39 C 0 1 N N N 23.026 26.663 8.379 -7.949 -0.217 -1.867 C39 MU0 37 MU0 C3 C3 C 0 1 N N N 22.232 25.482 10.760 -6.049 1.271 -0.527 C3 MU0 38 MU0 O1 O1 O 0 1 N N N 22.133 24.937 11.853 -5.209 2.083 -0.192 O1 MU0 39 MU0 N2 N2 N 0 1 N N N 22.163 24.763 9.638 -7.340 1.540 -0.281 N2 MU0 40 MU0 C1 C1 C 0 1 N N N 22.263 25.345 8.312 -8.398 0.598 -0.649 C1 MU0 41 MU0 C22 C22 C 0 1 N N N 18.031 27.742 12.882 -1.477 -1.942 1.751 C22 MU0 42 MU0 C20 C20 C 0 1 Y N N 18.050 27.500 11.398 -2.890 -2.382 2.033 C20 MU0 43 MU0 C19 C19 C 0 1 Y N N 18.621 26.345 10.876 -3.433 -2.200 3.292 C19 MU0 44 MU0 C18 C18 C 0 1 Y N N 18.617 26.136 9.503 -4.729 -2.603 3.550 C18 MU0 45 MU0 C17 C17 C 0 1 Y N N 18.034 27.070 8.660 -5.484 -3.188 2.551 C17 MU0 46 MU0 C16 C16 C 0 1 Y N N 17.452 28.210 9.192 -4.942 -3.369 1.292 C16 MU0 47 MU0 C21 C21 C 0 1 Y N N 17.466 28.427 10.562 -3.647 -2.962 1.032 C21 MU0 48 MU0 H27 H27 H 0 1 N N N 16.284 32.540 14.733 4.186 0.979 -2.075 H27 MU0 49 MU0 H321 1H32 H 0 0 N N N 18.041 34.899 15.477 3.179 -1.206 -0.420 H321 MU0 50 MU0 H322 2H32 H 0 0 N N N 16.624 34.929 14.497 3.620 -1.255 -2.157 H322 MU0 51 MU0 H38 H38 H 0 1 N N N 13.860 35.682 17.426 3.335 -3.494 -1.252 H38 MU0 52 MU0 H37 H37 H 0 1 N N N 13.336 37.978 18.164 3.632 -5.932 -1.107 H37 MU0 53 MU0 H36 H36 H 0 1 N N N 15.100 39.702 18.210 5.827 -6.874 -0.512 H36 MU0 54 MU0 H35 H35 H 0 1 N N N 17.395 39.126 17.508 7.730 -5.380 -0.060 H35 MU0 55 MU0 H34 H34 H 0 1 N N N 17.917 36.840 16.747 7.446 -2.940 -0.212 H34 MU0 56 MU0 HN4 HN4 H 0 1 N N N 18.804 31.605 16.804 1.745 0.954 -0.960 HN4 MU0 57 MU0 H25 H25 H 0 1 N N N 20.390 31.151 14.326 1.838 1.833 1.824 H25 MU0 58 MU0 H291 1H29 H 0 0 N N N 21.377 31.285 17.218 1.046 3.707 -0.450 H291 MU0 59 MU0 H292 2H29 H 0 0 N N N 22.390 30.871 15.777 0.745 4.027 1.275 H292 MU0 60 MU0 H9 H9 H 0 1 N N N 22.375 32.585 13.846 3.304 3.731 -1.342 H9 MU0 61 MU0 H8 H8 H 0 1 N N N 22.765 34.975 13.417 5.593 4.607 -1.105 H8 MU0 62 MU0 H5 H5 H 0 1 N N N 21.172 33.522 17.854 2.578 4.509 2.788 H5 MU0 63 MU0 H6 H6 H 0 1 N N N 21.560 35.929 17.414 4.867 5.385 3.025 H6 MU0 64 MU0 H7 H7 H 0 1 N N N 22.351 36.652 15.185 6.376 5.430 1.079 H7 MU0 65 MU0 H24 H24 H 0 1 N N N 21.074 29.010 15.217 -0.624 2.011 1.583 H24 MU0 66 MU0 HO4 HO4 H 0 1 N N N 19.869 28.188 17.106 -0.169 1.283 -1.190 HO4 MU0 67 MU0 H231 1H23 H 0 0 N N N 18.789 27.805 15.269 0.426 -0.530 0.264 H231 MU0 68 MU0 H232 2H23 H 0 0 N N N 18.113 29.497 14.971 0.519 -0.206 2.012 H232 MU0 69 MU0 H12 H12 H 0 1 N N N 19.161 29.622 12.837 -1.993 0.135 1.996 H12 MU0 70 MU0 HN3 HN3 H 0 1 N N N 20.727 27.235 13.565 -1.701 -0.605 -0.843 HN3 MU0 71 MU0 H10 H10 H 0 1 N N N 22.549 26.898 12.730 -4.077 -1.038 -1.862 H10 MU0 72 MU0 H13 H13 H 0 1 N N N 23.804 29.157 11.086 -3.704 1.986 -1.735 H13 MU0 73 MU0 H141 1H14 H 0 0 N N N 23.880 28.540 14.075 -2.229 -0.217 -3.248 H141 MU0 74 MU0 H142 2H14 H 0 0 N N N 24.778 29.847 13.229 -1.855 1.522 -3.306 H142 MU0 75 MU0 H143 3H14 H 0 0 N N N 22.983 29.888 13.297 -1.629 0.613 -1.793 H143 MU0 76 MU0 H151 1H15 H 0 0 N N N 25.131 27.309 10.664 -5.583 1.378 -3.235 H151 MU0 77 MU0 H152 2H15 H 0 0 N N N 25.900 28.029 12.119 -4.177 1.941 -4.169 H152 MU0 78 MU0 H153 3H15 H 0 0 N N N 24.837 26.590 12.284 -4.538 0.201 -4.067 H153 MU0 79 MU0 H21A 1H2 H 0 0 N N N 21.304 27.771 9.101 -6.234 -1.402 -2.423 H21A MU0 80 MU0 H22 2H2 H 0 1 N N N 22.842 28.534 9.488 -6.747 -1.600 -0.729 H22 MU0 81 MU0 H391 1H39 H 0 0 N N N 23.021 27.148 7.392 -7.828 0.444 -2.725 H391 MU0 82 MU0 H392 2H39 H 0 0 N N N 24.070 26.482 8.675 -8.693 -0.980 -2.092 H392 MU0 83 MU0 HN2 HN2 H 0 1 N N N 22.036 23.774 9.714 -7.577 2.376 0.149 HN2 MU0 84 MU0 H11 1H1 H 0 1 N N N 21.253 25.529 7.918 -9.308 1.145 -0.892 H11 MU0 85 MU0 H12A 2H1 H 0 0 N N N 22.800 24.649 7.651 -8.589 -0.074 0.188 H12A MU0 86 MU0 H221 1H22 H 0 0 N N N 18.128 26.773 13.393 -1.044 -2.582 0.982 H221 MU0 87 MU0 H222 2H22 H 0 0 N N N 17.083 28.245 13.126 -0.884 -2.019 2.662 H222 MU0 88 MU0 H19 H19 H 0 1 N N N 19.066 25.614 11.535 -2.843 -1.743 4.073 H19 MU0 89 MU0 H18 H18 H 0 1 N N N 19.068 25.245 9.092 -5.153 -2.461 4.534 H18 MU0 90 MU0 H17 H17 H 0 1 N N N 18.033 26.910 7.592 -6.497 -3.503 2.753 H17 MU0 91 MU0 H16 H16 H 0 1 N N N 16.986 28.932 8.538 -5.531 -3.826 0.511 H16 MU0 92 MU0 H21 H21 H 0 1 N N N 17.020 29.321 10.973 -3.224 -3.100 0.048 H21 MU0 93 # 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 MU0 O5 C26 DOUB N N 1 MU0 C26 C27 SING N N 2 MU0 C26 N4 SING N N 3 MU0 C27 C32 SING N N 4 MU0 C27 O28 SING N N 5 MU0 C27 H27 SING N N 6 MU0 O28 C30 SING N N 7 MU0 C30 N31 SING N N 8 MU0 C30 O30 DOUB N N 9 MU0 N31 C32 SING N N 10 MU0 N31 C33 SING N N 11 MU0 C32 H321 SING N N 12 MU0 C32 H322 SING N N 13 MU0 C33 C34 DOUB Y N 14 MU0 C33 C38 SING Y N 15 MU0 C38 C37 DOUB Y N 16 MU0 C38 H38 SING N N 17 MU0 C37 C36 SING Y N 18 MU0 C37 H37 SING N N 19 MU0 C36 C35 DOUB Y N 20 MU0 C36 H36 SING N N 21 MU0 C35 C34 SING Y N 22 MU0 C35 H35 SING N N 23 MU0 C34 H34 SING N N 24 MU0 N4 C25 SING N N 25 MU0 N4 HN4 SING N N 26 MU0 C25 C24 SING N N 27 MU0 C25 C29 SING N N 28 MU0 C25 H25 SING N N 29 MU0 C29 C4 SING N N 30 MU0 C29 H291 SING N N 31 MU0 C29 H292 SING N N 32 MU0 C4 C9 SING Y N 33 MU0 C4 C5 DOUB Y N 34 MU0 C9 C8 DOUB Y N 35 MU0 C9 H9 SING N N 36 MU0 C8 C7 SING Y N 37 MU0 C8 H8 SING N N 38 MU0 C5 C6 SING Y N 39 MU0 C5 H5 SING N N 40 MU0 C6 C7 DOUB Y N 41 MU0 C6 H6 SING N N 42 MU0 C7 H7 SING N N 43 MU0 C24 C23 SING N N 44 MU0 C24 O4 SING N N 45 MU0 C24 H24 SING N N 46 MU0 O4 HO4 SING N N 47 MU0 C23 C12 SING N N 48 MU0 C23 H231 SING N N 49 MU0 C23 H232 SING N N 50 MU0 C12 C22 SING N N 51 MU0 C12 N3 SING N N 52 MU0 C12 H12 SING N N 53 MU0 N3 C11 SING N N 54 MU0 N3 HN3 SING N N 55 MU0 C11 O2 DOUB N N 56 MU0 C11 C10 SING N N 57 MU0 C10 N1 SING N N 58 MU0 C10 C13 SING N N 59 MU0 C10 H10 SING N N 60 MU0 C13 C15 SING N N 61 MU0 C13 C14 SING N N 62 MU0 C13 H13 SING N N 63 MU0 C14 H141 SING N N 64 MU0 C14 H142 SING N N 65 MU0 C14 H143 SING N N 66 MU0 C15 H151 SING N N 67 MU0 C15 H152 SING N N 68 MU0 C15 H153 SING N N 69 MU0 N1 C2 SING N N 70 MU0 N1 C3 SING N N 71 MU0 C2 C39 SING N N 72 MU0 C2 H21A SING N N 73 MU0 C2 H22 SING N N 74 MU0 C39 C1 SING N N 75 MU0 C39 H391 SING N N 76 MU0 C39 H392 SING N N 77 MU0 C3 N2 SING N N 78 MU0 C3 O1 DOUB N N 79 MU0 N2 C1 SING N N 80 MU0 N2 HN2 SING N N 81 MU0 C1 H11 SING N N 82 MU0 C1 H12A SING N N 83 MU0 C22 C20 SING N N 84 MU0 C22 H221 SING N N 85 MU0 C22 H222 SING N N 86 MU0 C20 C21 DOUB Y N 87 MU0 C20 C19 SING Y N 88 MU0 C19 C18 DOUB Y N 89 MU0 C19 H19 SING N N 90 MU0 C18 C17 SING Y N 91 MU0 C18 H18 SING N N 92 MU0 C17 C16 DOUB Y N 93 MU0 C17 H17 SING N N 94 MU0 C16 C21 SING Y N 95 MU0 C16 H16 SING N N 96 MU0 C21 H21 SING N N 97 # 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 MU0 SMILES ACDLabs 10.04 "O=C5OC(C(=O)NC(Cc1ccccc1)C(O)CC(NC(=O)C(N2C(=O)NCCC2)C(C)C)Cc3ccccc3)CN5c4ccccc4" MU0 SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4ccccc4)Cc5ccccc5" MU0 SMILES CACTVS 3.341 "CC(C)[CH](N1CCCNC1=O)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH]3CN(C(=O)O3)c4ccccc4)Cc5ccccc5" MU0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4ccccc4)O)N5CCCNC5=O" MU0 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)C3CN(C(=O)O3)c4ccccc4)O)N5CCCNC5=O" MU0 InChI InChI 1.03 ;InChI=1S/C37H45N5O6/c1-25(2)33(41-20-12-19-38-36(41)46)35(45)39-28(21-26-13-6-3-7-14-26)23-31(43)30(22-27-15-8-4-9-16-27)40-34(44)32-24-42(37(47)48-32)29-17-10-5-11-18-29/h3-11,13-18,25,28,30-33,43H,12,19-24H2,1-2H3,(H,38,46)(H,39,45)(H,40,44)/t28-,30-,31-,32-,33-/m0/s1 ; MU0 InChIKey InChI 1.03 YTEURAFEAFHROU-FLIXOAOSSA-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 MU0 "SYSTEMATIC NAME" ACDLabs 10.04 "(5S)-N-[(1S,2S,4S)-1-benzyl-2-hydroxy-4-{[(2S)-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanoyl]amino}-5-phenylpentyl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide" MU0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S)-N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenyl-hexan-2-yl]-2-oxo-3-phenyl-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 MU0 "Create component" 2007-06-01 RCSB MU0 "Modify descriptor" 2011-06-04 RCSB #