data_MU1 # _chem_comp.id MU1 _chem_comp.name "N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3-ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)-1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H44 N4 O7" _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 656.768 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MU1 _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 MU1 O1 O1 O 0 1 N N N 21.995 4.103 19.034 -6.983 1.076 3.231 O1 MU1 1 MU1 C3 C3 C 0 1 N N N 21.914 3.364 19.999 -7.431 0.580 2.218 C3 MU1 2 MU1 C2 C2 C 0 1 N N N 21.680 3.892 21.388 -8.922 0.465 2.031 C2 MU1 3 MU1 N1 N1 N 0 1 N N N 22.046 2.039 19.883 -6.595 0.138 1.258 N1 MU1 4 MU1 C10 C10 C 0 1 N N S 22.364 1.379 18.627 -5.145 0.255 1.438 C10 MU1 5 MU1 C13 C13 C 0 1 N N N 23.741 0.717 18.688 -4.631 -0.945 2.234 C13 MU1 6 MU1 C14 C14 C 0 1 N N N 24.006 -0.089 17.418 -4.770 -2.214 1.391 C14 MU1 7 MU1 C15 C15 C 0 1 N N N 24.844 1.751 18.938 -3.159 -0.728 2.590 C15 MU1 8 MU1 C11 C11 C 0 1 N N N 21.289 0.383 18.276 -4.473 0.289 0.089 C11 MU1 9 MU1 O2 O2 O 0 1 N N N 21.246 -0.700 18.838 -5.096 -0.016 -0.906 O2 MU1 10 MU1 N3 N3 N 0 1 N N N 20.419 0.813 17.367 -3.181 0.658 -0.011 N3 MU1 11 MU1 C12 C12 C 0 1 N N S 19.195 0.115 16.983 -2.512 0.638 -1.314 C12 MU1 12 MU1 C22 C22 C 0 1 N N N 17.918 0.849 17.421 -2.251 2.074 -1.775 C22 MU1 13 MU1 C20 C20 C 0 1 Y N N 18.005 1.372 18.835 -3.565 2.773 -2.011 C20 MU1 14 MU1 C21 C21 C 0 1 Y N N 17.793 0.527 19.912 -4.161 2.721 -3.258 C21 MU1 15 MU1 C16 C16 C 0 1 Y N N 17.882 1.022 21.213 -5.366 3.362 -3.475 C16 MU1 16 MU1 C17 C17 C 0 1 Y N N 18.176 2.366 21.432 -5.976 4.054 -2.445 C17 MU1 17 MU1 C18 C18 C 0 1 Y N N 18.376 3.210 20.351 -5.381 4.105 -1.199 C18 MU1 18 MU1 C19 C19 C 0 1 Y N N 18.288 2.712 19.056 -4.178 3.460 -0.980 C19 MU1 19 MU1 C23 C23 C 0 1 N N N 19.084 0.023 15.480 -1.183 -0.109 -1.194 C23 MU1 20 MU1 C24 C24 C 0 1 N N S 20.324 -0.471 14.769 -1.453 -1.594 -0.948 C24 MU1 21 MU1 O4 O4 O 0 1 N N N 20.156 -0.143 13.374 -2.096 -1.759 0.317 O4 MU1 22 MU1 C25 C25 C 0 1 N N S 20.553 -1.974 14.972 -0.128 -2.361 -0.950 C25 MU1 23 MU1 C29 C29 C 0 1 N N N 21.894 -2.361 14.346 -0.398 -3.846 -0.705 C29 MU1 24 MU1 C4 C4 C 0 1 Y N N 22.114 -3.854 14.461 0.890 -4.619 -0.829 C4 MU1 25 MU1 C5 C5 C 0 1 Y N N 21.994 -4.677 13.335 1.687 -4.817 0.283 C5 MU1 26 MU1 C6 C6 C 0 1 Y N N 22.185 -6.053 13.449 2.868 -5.525 0.169 C6 MU1 27 MU1 C7 C7 C 0 1 Y N N 22.497 -6.608 14.688 3.253 -6.035 -1.056 C7 MU1 28 MU1 C8 C8 C 0 1 Y N N 22.610 -5.784 15.806 2.456 -5.838 -2.168 C8 MU1 29 MU1 C9 C9 C 0 1 Y N N 22.418 -4.410 15.699 1.272 -5.133 -2.053 C9 MU1 30 MU1 N4 N4 N 0 1 N N N 19.497 -2.828 14.418 0.739 -1.840 0.109 N4 MU1 31 MU1 C26 C26 C 0 1 N N N 18.802 -3.736 15.124 2.077 -1.968 0.009 C26 MU1 32 MU1 O5 O5 O 0 1 N N N 18.842 -3.851 16.345 2.563 -2.513 -0.959 O5 MU1 33 MU1 C27 C27 C 0 1 N N S 17.948 -4.722 14.354 2.969 -1.432 1.099 C27 MU1 34 MU1 C32 C32 C 0 1 N N N 18.422 -6.151 14.611 2.937 0.108 1.115 C32 MU1 35 MU1 O28 O28 O 0 1 N N N 18.025 -4.534 12.935 4.363 -1.753 0.822 O28 MU1 36 MU1 C30 C30 C 0 1 N N N 18.338 -5.811 12.345 5.064 -0.621 0.691 C30 MU1 37 MU1 O30 O30 O 0 1 N N N 18.349 -5.964 11.158 6.256 -0.602 0.456 O30 MU1 38 MU1 N31 N31 N 0 1 N N N 18.566 -6.703 13.279 4.331 0.491 0.843 N31 MU1 39 MU1 C33 C33 C 0 1 Y N N 18.939 -8.043 13.027 4.813 1.802 0.756 C33 MU1 40 MU1 C38 C38 C 0 1 Y N N 18.425 -8.749 11.942 3.946 2.874 0.933 C38 MU1 41 MU1 C37 C37 C 0 1 Y N N 18.812 -10.069 11.719 4.416 4.172 0.849 C37 MU1 42 MU1 C36 C36 C 0 1 Y N N 19.706 -10.712 12.577 5.749 4.413 0.587 C36 MU1 43 MU1 C34 C34 C 0 1 Y N N 19.841 -8.696 13.880 6.155 2.030 0.499 C34 MU1 44 MU1 C35 C35 C 0 1 Y N N 20.232 -10.025 13.668 6.630 3.342 0.407 C35 MU1 45 MU1 C39 C39 C 0 1 N N N 21.201 -10.695 14.615 8.053 3.594 0.128 C39 MU1 46 MU1 O39 O39 O 0 1 N N N 21.519 -10.141 15.663 8.815 2.664 -0.028 O39 MU1 47 MU1 C40 C40 C 0 1 N N N 21.770 -12.048 14.284 8.563 5.009 0.035 C40 MU1 48 MU1 H21A 1H2 H 0 0 N N N 21.623 3.052 22.095 -9.297 1.362 1.540 H21A MU1 49 MU1 H22 2H2 H 0 1 N N N 22.510 4.555 21.673 -9.144 -0.407 1.415 H22 MU1 50 MU1 H23 3H2 H 0 1 N N N 20.736 4.456 21.411 -9.402 0.355 3.003 H23 MU1 51 MU1 HN1 HN1 H 0 1 N N N 21.920 1.475 20.699 -6.952 -0.259 0.449 HN1 MU1 52 MU1 H10 H10 H 0 1 N N N 22.401 2.138 17.832 -4.920 1.174 1.979 H10 MU1 53 MU1 H13 H13 H 0 1 N N N 23.750 0.020 19.539 -5.214 -1.051 3.149 H13 MU1 54 MU1 H141 1H14 H 0 0 N N N 24.070 0.593 16.557 -4.187 -2.108 0.476 H141 MU1 55 MU1 H142 2H14 H 0 0 N N N 24.954 -0.637 17.523 -4.403 -3.070 1.959 H142 MU1 56 MU1 H143 3H14 H 0 0 N N N 23.185 -0.804 17.260 -5.819 -2.369 1.138 H143 MU1 57 MU1 H151 1H15 H 0 0 N N N 25.338 1.999 17.987 -2.726 -1.667 2.936 H151 MU1 58 MU1 H152 2H15 H 0 0 N N N 24.402 2.661 19.370 -2.619 -0.383 1.709 H152 MU1 59 MU1 H153 3H15 H 0 0 N N N 25.584 1.335 19.637 -3.082 0.020 3.379 H153 MU1 60 MU1 HN3 HN3 H 0 1 N N N 20.618 1.681 16.911 -2.694 0.937 0.780 HN3 MU1 61 MU1 H12 H12 H 0 1 N N N 19.268 -0.867 17.474 -3.148 0.133 -2.041 H12 MU1 62 MU1 H221 1H22 H 0 0 N N N 17.757 1.701 16.744 -1.690 2.606 -1.006 H221 MU1 63 MU1 H222 2H22 H 0 0 N N N 17.087 0.129 17.381 -1.676 2.059 -2.700 H222 MU1 64 MU1 H21 H21 H 0 1 N N N 17.559 -0.514 19.745 -3.684 2.180 -4.062 H21 MU1 65 MU1 H16 H16 H 0 1 N N N 17.723 0.362 22.053 -5.832 3.322 -4.449 H16 MU1 66 MU1 H17 H17 H 0 1 N N N 18.248 2.748 22.439 -6.918 4.555 -2.615 H17 MU1 67 MU1 H18 H18 H 0 1 N N N 18.600 4.254 20.515 -5.857 4.646 -0.394 H18 MU1 68 MU1 H19 H19 H 0 1 N N N 18.441 3.373 18.216 -3.714 3.497 -0.006 H19 MU1 69 MU1 H231 1H23 H 0 0 N N N 18.268 -0.678 15.250 -0.615 0.010 -2.116 H231 MU1 70 MU1 H232 2H23 H 0 0 N N N 18.912 1.048 15.121 -0.611 0.299 -0.360 H232 MU1 71 MU1 H24 H24 H 0 1 N N N 21.220 0.014 15.184 -2.098 -1.982 -1.737 H24 MU1 72 MU1 HO4 HO4 H 0 1 N N N 20.119 0.801 13.272 -1.557 -1.484 1.071 HO4 MU1 73 MU1 H25 H25 H 0 1 N N N 20.544 -2.145 16.059 0.362 -2.235 -1.916 H25 MU1 74 MU1 H291 1H29 H 0 0 N N N 21.893 -2.076 13.284 -0.808 -3.981 0.297 H291 MU1 75 MU1 H292 2H29 H 0 0 N N N 22.702 -1.837 14.877 -1.114 -4.212 -1.441 H292 MU1 76 MU1 H5 H5 H 0 1 N N N 21.753 -4.245 12.375 1.386 -4.418 1.241 H5 MU1 77 MU1 H6 H6 H 0 1 N N N 22.091 -6.687 12.580 3.491 -5.679 1.038 H6 MU1 78 MU1 H7 H7 H 0 1 N N N 22.651 -7.673 14.782 4.177 -6.588 -1.145 H7 MU1 79 MU1 H8 H8 H 0 1 N N N 22.849 -6.217 16.766 2.757 -6.236 -3.126 H8 MU1 80 MU1 H9 H9 H 0 1 N N N 22.504 -3.779 16.572 0.647 -4.982 -2.921 H9 MU1 81 MU1 HN4 HN4 H 0 1 N N N 19.279 -2.728 13.447 0.350 -1.404 0.884 HN4 MU1 82 MU1 H27 H27 H 0 1 N N N 16.918 -4.552 14.702 2.670 -1.833 2.067 H27 MU1 83 MU1 H321 1H32 H 0 0 N N N 19.375 -6.168 15.160 2.277 0.486 0.335 H321 MU1 84 MU1 H322 2H32 H 0 0 N N N 17.724 -6.726 15.238 2.624 0.474 2.093 H322 MU1 85 MU1 H38 H38 H 0 1 N N N 17.725 -8.272 11.272 2.901 2.693 1.137 H38 MU1 86 MU1 H37 H37 H 0 1 N N N 18.414 -10.603 10.869 3.737 5.000 0.988 H37 MU1 87 MU1 H36 H36 H 0 1 N N N 19.989 -11.738 12.395 6.112 5.428 0.522 H36 MU1 88 MU1 H34 H34 H 0 1 N N N 20.246 -8.159 14.725 6.830 1.199 0.365 H34 MU1 89 MU1 H401 1H40 H 0 0 N N N 21.909 -12.132 13.196 7.740 5.704 0.202 H401 MU1 90 MU1 H402 2H40 H 0 0 N N N 22.740 -12.171 14.788 9.331 5.169 0.792 H402 MU1 91 MU1 H403 3H40 H 0 0 N N N 21.077 -12.831 14.626 8.987 5.179 -0.955 H403 MU1 92 # 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 MU1 O1 C3 DOUB N N 1 MU1 C3 N1 SING N N 2 MU1 C3 C2 SING N N 3 MU1 C2 H21A SING N N 4 MU1 C2 H22 SING N N 5 MU1 C2 H23 SING N N 6 MU1 N1 C10 SING N N 7 MU1 N1 HN1 SING N N 8 MU1 C10 C11 SING N N 9 MU1 C10 C13 SING N N 10 MU1 C10 H10 SING N N 11 MU1 C13 C14 SING N N 12 MU1 C13 C15 SING N N 13 MU1 C13 H13 SING N N 14 MU1 C14 H141 SING N N 15 MU1 C14 H142 SING N N 16 MU1 C14 H143 SING N N 17 MU1 C15 H151 SING N N 18 MU1 C15 H152 SING N N 19 MU1 C15 H153 SING N N 20 MU1 C11 N3 SING N N 21 MU1 C11 O2 DOUB N N 22 MU1 N3 C12 SING N N 23 MU1 N3 HN3 SING N N 24 MU1 C12 C23 SING N N 25 MU1 C12 C22 SING N N 26 MU1 C12 H12 SING N N 27 MU1 C22 C20 SING N N 28 MU1 C22 H221 SING N N 29 MU1 C22 H222 SING N N 30 MU1 C20 C19 DOUB Y N 31 MU1 C20 C21 SING Y N 32 MU1 C21 C16 DOUB Y N 33 MU1 C21 H21 SING N N 34 MU1 C16 C17 SING Y N 35 MU1 C16 H16 SING N N 36 MU1 C17 C18 DOUB Y N 37 MU1 C17 H17 SING N N 38 MU1 C18 C19 SING Y N 39 MU1 C18 H18 SING N N 40 MU1 C19 H19 SING N N 41 MU1 C23 C24 SING N N 42 MU1 C23 H231 SING N N 43 MU1 C23 H232 SING N N 44 MU1 C24 O4 SING N N 45 MU1 C24 C25 SING N N 46 MU1 C24 H24 SING N N 47 MU1 O4 HO4 SING N N 48 MU1 C25 C29 SING N N 49 MU1 C25 N4 SING N N 50 MU1 C25 H25 SING N N 51 MU1 C29 C4 SING N N 52 MU1 C29 H291 SING N N 53 MU1 C29 H292 SING N N 54 MU1 C4 C5 SING Y N 55 MU1 C4 C9 DOUB Y N 56 MU1 C5 C6 DOUB Y N 57 MU1 C5 H5 SING N N 58 MU1 C6 C7 SING Y N 59 MU1 C6 H6 SING N N 60 MU1 C7 C8 DOUB Y N 61 MU1 C7 H7 SING N N 62 MU1 C8 C9 SING Y N 63 MU1 C8 H8 SING N N 64 MU1 C9 H9 SING N N 65 MU1 N4 C26 SING N N 66 MU1 N4 HN4 SING N N 67 MU1 C26 C27 SING N N 68 MU1 C26 O5 DOUB N N 69 MU1 C27 O28 SING N N 70 MU1 C27 C32 SING N N 71 MU1 C27 H27 SING N N 72 MU1 C32 N31 SING N N 73 MU1 C32 H321 SING N N 74 MU1 C32 H322 SING N N 75 MU1 O28 C30 SING N N 76 MU1 C30 O30 DOUB N N 77 MU1 C30 N31 SING N N 78 MU1 N31 C33 SING N N 79 MU1 C33 C38 SING Y N 80 MU1 C33 C34 DOUB Y N 81 MU1 C38 C37 DOUB Y N 82 MU1 C38 H38 SING N N 83 MU1 C37 C36 SING Y N 84 MU1 C37 H37 SING N N 85 MU1 C36 C35 DOUB Y N 86 MU1 C36 H36 SING N N 87 MU1 C34 C35 SING Y N 88 MU1 C34 H34 SING N N 89 MU1 C35 C39 SING N N 90 MU1 C39 C40 SING N N 91 MU1 C39 O39 DOUB N N 92 MU1 C40 H401 SING N N 93 MU1 C40 H402 SING N N 94 MU1 C40 H403 SING N N 95 # 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 MU1 SMILES ACDLabs 10.04 "O=C4OC(C(=O)NC(Cc1ccccc1)C(O)CC(NC(=O)C(NC(=O)C)C(C)C)Cc2ccccc2)CN4c3cccc(C(=O)C)c3" MU1 SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(C)=O)Cc4ccccc4" MU1 SMILES CACTVS 3.341 "CC(C)[CH](NC(C)=O)C(=O)N[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CN(C(=O)O2)c3cccc(c3)C(C)=O)Cc4ccccc4" MU1 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)c4cccc(c4)C(=O)C)O)NC(=O)C" MU1 SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)C3CN(C(=O)O3)c4cccc(c4)C(=O)C)O)NC(=O)C" MU1 InChI InChI 1.03 ;InChI=1S/C37H44N4O7/c1-23(2)34(38-25(4)43)36(46)39-29(18-26-12-7-5-8-13-26)21-32(44)31(19-27-14-9-6-10-15-27)40-35(45)33-22-41(37(47)48-33)30-17-11-16-28(20-30)24(3)42/h5-17,20,23,29,31-34,44H,18-19,21-22H2,1-4H3,(H,38,43)(H,39,46)(H,40,45)/t29-,31-,32-,33-,34-/m0/s1 ; MU1 InChIKey InChI 1.03 CZPLKLADANMGQQ-JUZBSFEJSA-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 MU1 "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-acetyl-N-[(1S,3S,4S)-4-({[(5S)-3-(3-acetylphenyl)-2-oxo-1,3-oxazolidin-5-yl]carbonyl}amino)-1-benzyl-3-hydroxy-5-phenylpentyl]-L-valinamide" MU1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S)-N-[(2S,3S,5S)-5-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-hydroxy-1,6-diphenyl-hexan-2-yl]-3-(3-ethanoylphenyl)-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 MU1 "Create component" 2007-06-01 RCSB MU1 "Modify descriptor" 2011-06-04 RCSB #