data_MU4 # _chem_comp.id MU4 _chem_comp.name "N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H54 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-15 _chem_comp.pdbx_modified_date 2020-04-17 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 579.707 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MU4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6OKG _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 MU4 O23 O1 O 0 1 N N N -21.267 -12.051 -35.761 -10.947 -4.325 -0.689 O23 MU4 1 MU4 P24 P1 P 0 1 N N N -20.151 -11.712 -36.719 -10.563 -3.088 0.267 P24 MU4 2 MU4 O25 O2 O 0 1 N N N -19.852 -12.870 -37.639 -9.122 -3.352 0.934 O25 MU4 3 MU4 O27 O3 O 0 1 N N N -18.828 -11.299 -35.905 -10.511 -1.734 -0.603 O27 MU4 4 MU4 C28 C1 C 0 1 N N N -18.915 -10.474 -34.747 -10.299 -0.444 -0.023 C28 MU4 5 MU4 C29 C2 C 0 1 N N N -17.750 -10.816 -33.831 -10.307 0.617 -1.125 C29 MU4 6 MU4 C30 C3 C 0 1 N N N -17.709 -12.322 -33.619 -9.191 0.319 -2.129 C30 MU4 7 MU4 C31 C4 C 0 1 N N N -16.456 -10.343 -34.477 -11.658 0.597 -1.843 C31 MU4 8 MU4 C32 C5 C 0 1 N N R -17.961 -10.117 -32.486 -10.080 1.997 -0.505 C32 MU4 9 MU4 O33 O4 O 0 1 N N N -19.168 -10.597 -31.878 -11.189 2.332 0.330 O33 MU4 10 MU4 C34 C6 C 0 1 N N N -16.810 -10.326 -31.536 -8.818 1.976 0.319 C34 MU4 11 MU4 O35 O5 O 0 1 N N N -15.905 -9.509 -31.480 -8.881 2.077 1.526 O35 MU4 12 MU4 N36 N1 N 0 1 N N N -16.906 -11.345 -30.681 -7.621 1.845 -0.285 N36 MU4 13 MU4 C37 C7 C 0 1 N N N -15.859 -11.671 -29.730 -6.403 1.728 0.520 C37 MU4 14 MU4 C38 C8 C 0 1 N N N -14.805 -12.585 -30.347 -5.191 1.592 -0.404 C38 MU4 15 MU4 C39 C9 C 0 1 N N N -13.929 -13.149 -29.256 -3.938 1.471 0.425 C39 MU4 16 MU4 O40 O6 O 0 1 N N N -14.154 -12.871 -28.090 -4.008 1.491 1.636 O40 MU4 17 MU4 N41 N2 N 0 1 N N N -12.960 -13.979 -29.643 -2.740 1.340 -0.179 N41 MU4 18 MU4 C42 C10 C 0 1 N N N -12.043 -14.616 -28.714 -1.523 1.222 0.627 C42 MU4 19 MU4 C43 C11 C 0 1 N N N -10.614 -14.125 -28.912 -0.311 1.086 -0.298 C43 MU4 20 MU4 C1 C12 C 0 1 N N N -13.185 -7.298 -37.528 16.987 -0.713 -0.605 C1 MU4 21 MU4 C10 C13 C 0 1 N N N -13.003 -6.758 -32.700 12.020 -0.195 -0.440 C10 MU4 22 MU4 C11 C14 C 0 1 N N N -13.646 -7.168 -34.020 13.292 -0.318 0.402 C11 MU4 23 MU4 C12 C15 C 0 1 N N N -12.580 -7.306 -35.099 14.504 -0.454 -0.523 C12 MU4 24 MU4 C13 C16 C 0 1 N N N -13.069 -8.148 -36.270 15.776 -0.577 0.319 C13 MU4 25 MU4 C14 C17 C 0 1 N N N -11.831 -6.727 -37.932 18.259 -0.836 0.236 C14 MU4 26 MU4 C15 C18 C 0 1 N N N -11.971 -5.806 -39.137 19.471 -0.971 -0.688 C15 MU4 27 MU4 C16 C19 C 0 1 N N N -10.620 -5.369 -39.658 20.743 -1.094 0.153 C16 MU4 28 MU4 C2 C20 C 0 1 N N N -10.441 -12.204 -27.438 2.105 0.838 -0.096 C2 MU4 29 MU4 C3 C21 C 0 1 N N N -10.390 -10.698 -27.340 3.357 0.717 0.733 C3 MU4 30 MU4 C4 C22 C 0 1 N N N -10.774 -10.114 -28.694 4.569 0.581 -0.191 C4 MU4 31 MU4 C5 C23 C 0 1 N N N -11.871 -9.082 -28.492 5.841 0.458 0.650 C5 MU4 32 MU4 C6 C24 C 0 1 N N N -11.370 -7.693 -28.851 7.053 0.322 -0.274 C6 MU4 33 MU4 C7 C25 C 0 1 N N N -11.905 -7.250 -30.207 8.325 0.199 0.567 C7 MU4 34 MU4 C8 C26 C 0 1 N N N -13.405 -7.503 -30.316 9.536 0.064 -0.357 C8 MU4 35 MU4 C9 C27 C 0 1 N N N -14.000 -6.835 -31.551 10.808 -0.060 0.484 C9 MU4 36 MU4 N1 N3 N 0 1 N N N -10.517 -12.701 -28.666 0.907 0.969 0.508 N1 MU4 37 MU4 O14 O7 O 0 1 N N N -10.363 -12.900 -26.438 2.174 0.818 -1.307 O14 MU4 38 MU4 H1 H1 H 0 1 N N N -21.971 -11.421 -35.859 -10.996 -5.175 -0.231 H1 MU4 39 MU4 H2 H2 H 0 1 N N N -19.948 -12.591 -38.542 -8.404 -3.452 0.294 H2 MU4 40 MU4 H3 H3 H 0 1 N N N -18.860 -9.415 -35.039 -11.094 -0.232 0.692 H3 MU4 41 MU4 H4 H4 H 0 1 N N N -19.866 -10.662 -34.226 -9.336 -0.430 0.488 H4 MU4 42 MU4 H5 H5 H 0 1 N N N -16.868 -12.577 -32.957 -9.413 -0.611 -2.653 H5 MU4 43 MU4 H6 H6 H 0 1 N N N -18.652 -12.653 -33.159 -9.123 1.134 -2.849 H6 MU4 44 MU4 H7 H7 H 0 1 N N N -17.578 -12.825 -34.588 -8.243 0.221 -1.600 H7 MU4 45 MU4 H8 H8 H 0 1 N N N -15.608 -10.587 -33.821 -12.446 0.868 -1.141 H8 MU4 46 MU4 H9 H9 H 0 1 N N N -16.325 -10.846 -35.447 -11.642 1.311 -2.667 H9 MU4 47 MU4 H10 H10 H 0 1 N N N -16.500 -9.255 -34.631 -11.847 -0.404 -2.233 H10 MU4 48 MU4 H11 H11 H 0 1 N N N -18.057 -9.038 -32.677 -9.984 2.740 -1.297 H11 MU4 49 MU4 H12 H12 H 0 1 N N N -19.297 -10.162 -31.043 -11.335 1.713 1.059 H12 MU4 50 MU4 H13 H13 H 0 1 N N N -17.733 -11.907 -30.696 -7.565 1.829 -1.253 H13 MU4 51 MU4 H14 H14 H 0 1 N N N -15.375 -10.740 -29.399 -6.289 2.617 1.140 H14 MU4 52 MU4 H15 H15 H 0 1 N N N -16.309 -12.178 -28.864 -6.473 0.847 1.159 H15 MU4 53 MU4 H16 H16 H 0 1 N N N -15.301 -13.408 -30.882 -5.304 0.702 -1.023 H16 MU4 54 MU4 H17 H17 H 0 1 N N N -14.188 -12.009 -31.052 -5.121 2.473 -1.042 H17 MU4 55 MU4 H18 H18 H 0 1 N N N -12.860 -14.172 -30.619 -2.685 1.324 -1.147 H18 MU4 56 MU4 H19 H19 H 0 1 N N N -12.360 -14.387 -27.686 -1.409 2.112 1.246 H19 MU4 57 MU4 H20 H20 H 0 1 N N N -12.072 -15.704 -28.873 -1.593 0.342 1.265 H20 MU4 58 MU4 H21 H21 H 0 1 N N N -9.951 -14.657 -28.214 -0.424 0.197 -0.917 H21 MU4 59 MU4 H22 H22 H 0 1 N N N -10.302 -14.334 -29.946 -0.240 1.967 -0.936 H22 MU4 60 MU4 H23 H23 H 0 1 N N N -13.882 -6.469 -37.338 16.874 -1.602 -1.225 H23 MU4 61 MU4 H24 H24 H 0 1 N N N -13.571 -7.921 -38.348 17.058 0.168 -1.244 H24 MU4 62 MU4 H25 H25 H 0 1 N N N -12.159 -7.431 -32.488 12.091 0.685 -1.078 H25 MU4 63 MU4 H26 H26 H 0 1 N N N -12.635 -5.725 -32.786 11.907 -1.085 -1.059 H26 MU4 64 MU4 H27 H27 H 0 1 N N N -14.374 -6.402 -34.324 13.405 0.572 1.021 H27 MU4 65 MU4 H28 H28 H 0 1 N N N -14.160 -8.132 -33.891 13.222 -1.199 1.040 H28 MU4 66 MU4 H29 H29 H 0 1 N N N -11.691 -7.785 -34.663 14.391 -1.344 -1.142 H29 MU4 67 MU4 H30 H30 H 0 1 N N N -12.314 -6.304 -35.467 14.574 0.427 -1.161 H30 MU4 68 MU4 H31 H31 H 0 1 N N N -14.055 -8.569 -36.026 15.705 -1.458 0.957 H31 MU4 69 MU4 H32 H32 H 0 1 N N N -12.356 -8.966 -36.450 15.889 0.313 0.938 H32 MU4 70 MU4 H33 H33 H 0 1 N N N -11.152 -7.554 -38.187 18.373 0.054 0.855 H33 MU4 71 MU4 H34 H34 H 0 1 N N N -11.414 -6.157 -37.089 18.189 -1.716 0.874 H34 MU4 72 MU4 H35 H35 H 0 1 N N N -12.546 -4.916 -38.842 19.358 -1.861 -1.308 H35 MU4 73 MU4 H36 H36 H 0 1 N N N -12.507 -6.340 -39.935 19.542 -0.091 -1.327 H36 MU4 74 MU4 H37 H37 H 0 1 N N N -10.758 -4.707 -40.526 20.856 -0.205 0.773 H37 MU4 75 MU4 H38 H38 H 0 1 N N N -10.079 -4.829 -38.867 20.673 -1.975 0.792 H38 MU4 76 MU4 H39 H39 H 0 1 N N N -10.040 -6.254 -39.960 21.606 -1.191 -0.505 H39 MU4 77 MU4 H40 H40 H 0 1 N N N -9.372 -10.377 -27.072 3.471 1.606 1.352 H40 MU4 78 MU4 H41 H41 H 0 1 N N N -11.097 -10.352 -26.572 3.287 -0.164 1.371 H41 MU4 79 MU4 H42 H42 H 0 1 N N N -11.139 -10.916 -29.352 4.456 -0.309 -0.811 H42 MU4 80 MU4 H43 H43 H 0 1 N N N -9.896 -9.635 -29.152 4.640 1.462 -0.830 H43 MU4 81 MU4 H44 H44 H 0 1 N N N -12.187 -9.091 -27.438 5.954 1.348 1.269 H44 MU4 82 MU4 H45 H45 H 0 1 N N N -12.728 -9.335 -29.134 5.771 -0.423 1.288 H45 MU4 83 MU4 H46 H46 H 0 1 N N N -10.271 -7.705 -28.885 6.939 -0.567 -0.894 H46 MU4 84 MU4 H47 H47 H 0 1 N N N -11.705 -6.981 -28.083 7.123 1.203 -0.913 H47 MU4 85 MU4 H48 H48 H 0 1 N N N -11.388 -7.812 -30.998 8.438 1.089 1.187 H48 MU4 86 MU4 H49 H49 H 0 1 N N N -11.712 -6.175 -30.335 8.254 -0.681 1.206 H49 MU4 87 MU4 H50 H50 H 0 1 N N N -13.901 -7.102 -29.420 9.423 -0.826 -0.976 H50 MU4 88 MU4 H51 H51 H 0 1 N N N -13.580 -8.587 -30.377 9.607 0.944 -0.996 H51 MU4 89 MU4 H52 H52 H 0 1 N N N -14.314 -5.815 -31.285 10.738 -0.940 1.123 H52 MU4 90 MU4 H53 H53 H 0 1 N N N -14.876 -7.414 -31.880 10.922 0.830 1.104 H53 MU4 91 MU4 H54 H54 H 0 1 N N N -10.507 -12.074 -29.445 0.851 0.985 1.476 H54 MU4 92 MU4 O1 O8 O 0 1 N N N -20.528 -10.410 -37.575 -11.582 -2.952 1.331 O1 MU4 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 MU4 C16 C15 SING N N 1 MU4 C15 C14 SING N N 2 MU4 C14 C1 SING N N 3 MU4 O25 P24 SING N N 4 MU4 C1 C13 SING N N 5 MU4 P24 O27 SING N N 6 MU4 P24 O23 SING N N 7 MU4 C13 C12 SING N N 8 MU4 O27 C28 SING N N 9 MU4 C12 C11 SING N N 10 MU4 C28 C29 SING N N 11 MU4 C31 C29 SING N N 12 MU4 C11 C10 SING N N 13 MU4 C29 C30 SING N N 14 MU4 C29 C32 SING N N 15 MU4 C10 C9 SING N N 16 MU4 C32 O33 SING N N 17 MU4 C32 C34 SING N N 18 MU4 C9 C8 SING N N 19 MU4 C34 O35 DOUB N N 20 MU4 C34 N36 SING N N 21 MU4 N36 C37 SING N N 22 MU4 C38 C37 SING N N 23 MU4 C38 C39 SING N N 24 MU4 C8 C7 SING N N 25 MU4 C7 C6 SING N N 26 MU4 N41 C39 SING N N 27 MU4 N41 C42 SING N N 28 MU4 C39 O40 DOUB N N 29 MU4 C43 C42 SING N N 30 MU4 C43 N1 SING N N 31 MU4 C6 C5 SING N N 32 MU4 C4 C5 SING N N 33 MU4 C4 C3 SING N N 34 MU4 N1 C2 SING N N 35 MU4 C2 C3 SING N N 36 MU4 C2 O14 DOUB N N 37 MU4 O23 H1 SING N N 38 MU4 O25 H2 SING N N 39 MU4 C28 H3 SING N N 40 MU4 C28 H4 SING N N 41 MU4 C30 H5 SING N N 42 MU4 C30 H6 SING N N 43 MU4 C30 H7 SING N N 44 MU4 C31 H8 SING N N 45 MU4 C31 H9 SING N N 46 MU4 C31 H10 SING N N 47 MU4 C32 H11 SING N N 48 MU4 O33 H12 SING N N 49 MU4 N36 H13 SING N N 50 MU4 C37 H14 SING N N 51 MU4 C37 H15 SING N N 52 MU4 C38 H16 SING N N 53 MU4 C38 H17 SING N N 54 MU4 N41 H18 SING N N 55 MU4 C42 H19 SING N N 56 MU4 C42 H20 SING N N 57 MU4 C43 H21 SING N N 58 MU4 C43 H22 SING N N 59 MU4 C1 H23 SING N N 60 MU4 C1 H24 SING N N 61 MU4 C10 H25 SING N N 62 MU4 C10 H26 SING N N 63 MU4 C11 H27 SING N N 64 MU4 C11 H28 SING N N 65 MU4 C12 H29 SING N N 66 MU4 C12 H30 SING N N 67 MU4 C13 H31 SING N N 68 MU4 C13 H32 SING N N 69 MU4 C14 H33 SING N N 70 MU4 C14 H34 SING N N 71 MU4 C15 H35 SING N N 72 MU4 C15 H36 SING N N 73 MU4 C16 H37 SING N N 74 MU4 C16 H38 SING N N 75 MU4 C16 H39 SING N N 76 MU4 C3 H40 SING N N 77 MU4 C3 H41 SING N N 78 MU4 C4 H42 SING N N 79 MU4 C4 H43 SING N N 80 MU4 C5 H44 SING N N 81 MU4 C5 H45 SING N N 82 MU4 C6 H46 SING N N 83 MU4 C6 H47 SING N N 84 MU4 C7 H48 SING N N 85 MU4 C7 H49 SING N N 86 MU4 C8 H50 SING N N 87 MU4 C8 H51 SING N N 88 MU4 C9 H52 SING N N 89 MU4 C9 H53 SING N N 90 MU4 N1 H54 SING N N 91 MU4 P24 O1 DOUB N N 92 # # 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 MU4 SMILES ACDLabs 12.01 "OP(OCC(C)(C(O)C(=O)NCCC(=O)NCCNC(CCCCCCCCCCCCCCC)=O)C)(=O)O" MU4 InChI InChI 1.03 "InChI=1S/C27H54N3O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)28-20-21-29-24(32)18-19-30-26(34)25(33)27(2,3)22-38-39(35,36)37/h25,33H,4-22H2,1-3H3,(H,28,31)(H,29,32)(H,30,34)(H2,35,36,37)/t25-/m0/s1" MU4 InChIKey InChI 1.03 KCTLTWRYJGTZMN-VWLOTQADSA-N MU4 SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O" MU4 SMILES CACTVS 3.385 "CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" MU4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O" MU4 SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O" # # 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 MU4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(hexadecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide" MU4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{R})-4-[[3-[2-(hexadecanoylamino)ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MU4 "Create component" 2019-04-15 RCSB MU4 "Initial release" 2020-04-22 RCSB ##