data_MYM # _chem_comp.id MYM _chem_comp.name "S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (5beta,7alpha,8alpha,10alpha,12alpha)-7-hydroxyatis-16-ene-18-thioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H51 N2 O9 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-24 _chem_comp.pdbx_modified_date 2019-07-19 _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 658.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MYM _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 6OMR _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 MYM C10 C1 C 0 1 N N N 42.808 46.684 26.788 1.229 -1.315 -0.475 C10 MYM 1 MYM C13 C2 C 0 1 N N N 47.208 47.785 25.094 -3.489 -1.114 0.859 C13 MYM 2 MYM C15 C3 C 0 1 N N N 46.983 44.929 23.299 -7.147 -1.570 1.346 C15 MYM 3 MYM C17 C4 C 0 1 N N N 48.284 43.441 21.620 -8.528 0.435 1.822 C17 MYM 4 MYM C20 C5 C 0 1 N N N 49.698 42.795 21.435 -8.942 0.420 0.349 C20 MYM 5 MYM C21 C6 C 0 1 N N N 40.993 49.497 30.710 5.060 -1.407 -3.148 C21 MYM 6 MYM C22 C7 C 0 1 N N N 42.813 50.622 29.493 5.620 -2.934 -1.301 C22 MYM 7 MYM C24 C8 C 0 1 N N N 45.185 50.563 30.362 7.349 -2.151 0.326 C24 MYM 8 MYM C26 C9 C 0 1 N N N 45.542 48.070 30.308 5.847 -0.427 1.299 C26 MYM 9 MYM C28 C10 C 0 1 N N N 47.253 49.537 32.463 8.747 0.071 1.711 C28 MYM 10 MYM O04 O1 O 0 1 N N N 51.354 41.274 19.509 -11.159 1.409 -1.857 O04 MYM 11 MYM P01 P1 P 0 1 N N N 50.275 40.404 20.396 -9.737 2.106 -1.566 P01 MYM 12 MYM O05 O2 O 0 1 N N N 49.070 40.040 19.363 -8.736 1.608 -2.535 O05 MYM 13 MYM O06 O3 O 0 1 N N N 50.891 39.179 20.984 -9.882 3.703 -1.715 O06 MYM 14 MYM O03 O4 O 0 1 N N N 49.616 41.390 21.548 -9.261 1.748 -0.070 O03 MYM 15 MYM C18 C11 C 0 1 N N N 48.313 44.751 20.809 -7.302 1.333 1.998 C18 MYM 16 MYM C19 C12 C 0 1 N N N 47.121 42.577 21.052 -9.682 0.974 2.670 C19 MYM 17 MYM C16 C13 C 0 1 N N R 47.974 43.736 23.149 -8.187 -0.988 2.270 C16 MYM 18 MYM O02 O5 O 0 1 N N N 49.161 43.965 23.957 -9.365 -1.796 2.230 O02 MYM 19 MYM O07 O6 O 0 1 N N N 45.770 44.762 23.172 -7.460 -2.421 0.541 O07 MYM 20 MYM N02 N1 N 0 1 N N N 47.563 46.119 23.518 -5.871 -1.143 1.415 N02 MYM 21 MYM C14 C14 C 0 1 N N N 46.845 47.370 23.684 -4.840 -1.781 0.592 C14 MYM 22 MYM C12 C15 C 0 1 N N N 46.423 46.854 26.083 -2.429 -1.770 0.012 C12 MYM 23 MYM O08 O7 O 0 1 N N N 47.016 46.004 26.752 -2.725 -2.682 -0.730 O08 MYM 24 MYM N01 N2 N 0 1 N N N 45.084 47.016 26.136 -1.152 -1.344 0.081 N01 MYM 25 MYM C11 C16 C 0 1 N N N 44.251 46.278 27.076 -0.122 -1.982 -0.742 C11 MYM 26 MYM S01 S1 S 0 1 N N N 42.509 48.387 27.457 2.502 -2.103 -1.492 S01 MYM 27 MYM C09 C17 C 0 1 N N N 42.409 48.074 29.276 3.871 -1.193 -1.013 C09 MYM 28 MYM O09 O8 O 0 1 N N N 42.300 46.948 29.759 3.753 -0.307 -0.192 O09 MYM 29 MYM C08 C18 C 0 1 N N R 42.426 49.304 30.217 5.221 -1.492 -1.610 C08 MYM 30 MYM C07 C19 C 0 1 N N S 43.421 49.142 31.476 6.282 -0.498 -1.195 C07 MYM 31 MYM C06 C20 C 0 1 N N N 43.137 47.921 32.384 5.837 0.954 -1.363 C06 MYM 32 MYM C05 C21 C 0 1 N N R 43.794 48.116 33.765 7.087 1.840 -1.315 C05 MYM 33 MYM O01 O9 O 0 1 N N N 43.504 46.979 34.617 6.702 3.203 -1.500 O01 MYM 34 MYM C23 C22 C 0 1 N N N 44.311 50.623 29.116 6.172 -3.097 0.108 C23 MYM 35 MYM C25 C23 C 0 1 N N S 44.973 49.250 31.144 6.867 -0.696 0.198 C25 MYM 36 MYM C27 C24 C 0 1 N N S 45.725 49.418 32.576 8.080 0.223 0.348 C27 MYM 37 MYM C29 C25 C 0 1 N N S 47.780 48.798 33.712 9.021 1.462 2.302 C29 MYM 38 MYM C30 C26 C 0 1 N N N 47.601 47.293 33.517 7.675 2.173 2.487 C30 MYM 39 MYM C31 C27 C 0 1 N N N 46.110 46.960 33.452 7.028 2.401 1.122 C31 MYM 40 MYM C04 C28 C 0 1 N N R 45.344 48.321 33.680 7.804 1.682 0.024 C04 MYM 41 MYM C03 C29 C 0 1 N N N 45.796 48.786 35.062 9.180 2.388 -0.091 C03 MYM 42 MYM C02 C30 C 0 1 N N N 47.090 49.262 34.856 9.823 2.252 1.279 C02 MYM 43 MYM C01 C31 C 0 1 N N N 47.610 50.248 35.699 10.990 2.782 1.560 C01 MYM 44 MYM H1 H1 H 0 1 N N N 42.634 46.680 25.702 1.167 -0.256 -0.727 H1 MYM 45 MYM H2 H2 H 0 1 N N N 42.122 45.973 27.272 1.486 -1.423 0.578 H2 MYM 46 MYM H3 H3 H 0 1 N N N 48.291 47.670 25.251 -3.551 -0.055 0.607 H3 MYM 47 MYM H4 H4 H 0 1 N N N 46.922 48.834 25.261 -3.232 -1.222 1.912 H4 MYM 48 MYM H5 H5 H 0 1 N N N 50.377 43.182 22.209 -8.120 0.036 -0.256 H5 MYM 49 MYM H6 H6 H 0 1 N N N 50.089 43.056 20.440 -9.815 -0.220 0.223 H6 MYM 50 MYM H7 H7 H 0 1 N N N 40.951 50.364 31.386 4.287 -2.104 -3.471 H7 MYM 51 MYM H8 H8 H 0 1 N N N 40.330 49.671 29.850 4.774 -0.393 -3.427 H8 MYM 52 MYM H9 H9 H 0 1 N N N 40.666 48.595 31.249 6.004 -1.663 -3.628 H9 MYM 53 MYM H10 H10 H 0 1 N N N 42.609 51.473 30.160 4.740 -3.577 -1.419 H10 MYM 54 MYM H11 H11 H 0 1 N N N 42.211 50.721 28.578 6.374 -3.259 -2.025 H11 MYM 55 MYM H12 H12 H 0 1 N N N 46.241 50.632 30.061 7.767 -2.304 1.320 H12 MYM 56 MYM H13 H13 H 0 1 N N N 44.934 51.412 31.015 8.115 -2.338 -0.426 H13 MYM 57 MYM H14 H14 H 0 1 N N N 45.396 47.128 30.856 6.350 -0.417 2.266 H14 MYM 58 MYM H15 H15 H 0 1 N N N 45.017 48.018 29.343 5.372 0.539 1.127 H15 MYM 59 MYM H16 H16 H 0 1 N N N 46.616 48.230 30.133 5.089 -1.211 1.292 H16 MYM 60 MYM H17 H17 H 0 1 N N N 47.615 49.056 31.542 8.144 -0.507 2.399 H17 MYM 61 MYM H18 H18 H 0 1 N N N 47.565 50.592 32.473 9.708 -0.441 1.577 H18 MYM 62 MYM H19 H19 H 0 1 N N N 51.034 41.363 18.619 -11.865 1.689 -1.258 H19 MYM 63 MYM H20 H20 H 0 1 N N N 50.456 38.408 20.638 -10.167 3.991 -2.593 H20 MYM 64 MYM H21 H21 H 0 1 N N N 49.125 45.394 21.180 -6.530 1.037 1.288 H21 MYM 65 MYM H22 H22 H 0 1 N N N 48.484 44.521 19.747 -7.583 2.371 1.817 H22 MYM 66 MYM H23 H23 H 0 1 N N N 47.351 45.273 20.921 -6.920 1.231 3.014 H23 MYM 67 MYM H24 H24 H 0 1 N N N 47.064 41.628 21.605 -9.367 1.039 3.711 H24 MYM 68 MYM H25 H25 H 0 1 N N N 46.172 43.122 21.162 -9.964 1.964 2.313 H25 MYM 69 MYM H26 H26 H 0 1 N N N 47.304 42.370 19.987 -10.536 0.301 2.591 H26 MYM 70 MYM H27 H27 H 0 1 N N N 47.461 42.845 23.541 -7.797 -0.965 3.287 H27 MYM 71 MYM H28 H28 H 0 1 N N N 48.905 44.134 24.856 -9.767 -1.862 1.353 H28 MYM 72 MYM H29 H29 H 0 1 N N N 48.561 46.146 23.571 -5.634 -0.414 2.009 H29 MYM 73 MYM H30 H30 H 0 1 N N N 47.181 48.119 22.952 -5.097 -1.673 -0.461 H30 MYM 74 MYM H31 H31 H 0 1 N N N 45.760 47.220 23.583 -4.778 -2.840 0.844 H31 MYM 75 MYM H32 H32 H 0 1 N N N 44.650 47.664 25.510 -0.916 -0.615 0.675 H32 MYM 76 MYM H33 H33 H 0 1 N N N 44.378 45.195 26.928 -0.379 -1.874 -1.795 H33 MYM 77 MYM H34 H34 H 0 1 N N N 44.520 46.540 28.110 -0.060 -3.041 -0.490 H34 MYM 78 MYM H35 H35 H 0 1 N N N 43.211 50.020 32.105 7.138 -0.635 -1.905 H35 MYM 79 MYM H36 H36 H 0 1 N N N 42.050 47.809 32.512 5.354 1.093 -2.332 H36 MYM 80 MYM H37 H37 H 0 1 N N N 43.546 47.015 31.912 5.149 1.253 -0.580 H37 MYM 81 MYM H38 H38 H 0 1 N N N 43.364 49.022 34.218 7.760 1.544 -2.123 H38 MYM 82 MYM H39 H39 H 0 1 N N N 43.912 47.106 35.465 6.258 3.376 -2.341 H39 MYM 83 MYM H40 H40 H 0 1 N N N 44.524 49.748 28.484 5.394 -2.938 0.848 H40 MYM 84 MYM H41 H41 H 0 1 N N N 44.541 51.543 28.558 6.533 -4.130 0.226 H41 MYM 85 MYM H42 H42 H 0 1 N N N 45.371 50.378 32.980 8.825 -0.130 -0.403 H42 MYM 86 MYM H43 H43 H 0 1 N N N 48.855 49.011 33.810 9.557 1.384 3.245 H43 MYM 87 MYM H44 H44 H 0 1 N N N 48.060 46.757 34.361 7.022 1.562 3.108 H44 MYM 88 MYM H45 H45 H 0 1 N N N 48.087 46.985 32.579 7.840 3.135 2.975 H45 MYM 89 MYM H46 H46 H 0 1 N N N 45.856 46.540 32.468 5.988 2.108 1.134 H46 MYM 90 MYM H47 H47 H 0 1 N N N 45.846 46.238 34.238 7.063 3.483 0.913 H47 MYM 91 MYM H48 H48 H 0 1 N N N 45.141 49.586 35.438 9.782 1.889 -0.846 H48 MYM 92 MYM H49 H49 H 0 1 N N N 45.797 47.948 35.775 9.032 3.436 -0.342 H49 MYM 93 MYM H51 H51 H 0 1 N N N 47.010 50.639 36.507 11.413 2.665 2.546 H51 MYM 94 MYM H52 H52 H 0 1 N N N 48.612 50.619 35.542 11.527 3.336 0.804 H52 MYM 95 # # 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 MYM O05 P01 DOUB N N 1 MYM O04 P01 SING N N 2 MYM P01 O06 SING N N 3 MYM P01 O03 SING N N 4 MYM C18 C17 SING N N 5 MYM C19 C17 SING N N 6 MYM C20 O03 SING N N 7 MYM C20 C17 SING N N 8 MYM C17 C16 SING N N 9 MYM C16 C15 SING N N 10 MYM C16 O02 SING N N 11 MYM O07 C15 DOUB N N 12 MYM C15 N02 SING N N 13 MYM N02 C14 SING N N 14 MYM C14 C13 SING N N 15 MYM C13 C12 SING N N 16 MYM C12 N01 SING N N 17 MYM C12 O08 DOUB N N 18 MYM N01 C11 SING N N 19 MYM C10 C11 SING N N 20 MYM C10 S01 SING N N 21 MYM S01 C09 SING N N 22 MYM C23 C22 SING N N 23 MYM C23 C24 SING N N 24 MYM C09 O09 DOUB N N 25 MYM C09 C08 SING N N 26 MYM C22 C08 SING N N 27 MYM C08 C21 SING N N 28 MYM C08 C07 SING N N 29 MYM C26 C25 SING N N 30 MYM C24 C25 SING N N 31 MYM C25 C07 SING N N 32 MYM C25 C27 SING N N 33 MYM C07 C06 SING N N 34 MYM C06 C05 SING N N 35 MYM C28 C27 SING N N 36 MYM C28 C29 SING N N 37 MYM C27 C04 SING N N 38 MYM C31 C30 SING N N 39 MYM C31 C04 SING N N 40 MYM C30 C29 SING N N 41 MYM C04 C05 SING N N 42 MYM C04 C03 SING N N 43 MYM C29 C02 SING N N 44 MYM C05 O01 SING N N 45 MYM C02 C03 SING N N 46 MYM C02 C01 DOUB N N 47 MYM C10 H1 SING N N 48 MYM C10 H2 SING N N 49 MYM C13 H3 SING N N 50 MYM C13 H4 SING N N 51 MYM C20 H5 SING N N 52 MYM C20 H6 SING N N 53 MYM C21 H7 SING N N 54 MYM C21 H8 SING N N 55 MYM C21 H9 SING N N 56 MYM C22 H10 SING N N 57 MYM C22 H11 SING N N 58 MYM C24 H12 SING N N 59 MYM C24 H13 SING N N 60 MYM C26 H14 SING N N 61 MYM C26 H15 SING N N 62 MYM C26 H16 SING N N 63 MYM C28 H17 SING N N 64 MYM C28 H18 SING N N 65 MYM O04 H19 SING N N 66 MYM O06 H20 SING N N 67 MYM C18 H21 SING N N 68 MYM C18 H22 SING N N 69 MYM C18 H23 SING N N 70 MYM C19 H24 SING N N 71 MYM C19 H25 SING N N 72 MYM C19 H26 SING N N 73 MYM C16 H27 SING N N 74 MYM O02 H28 SING N N 75 MYM N02 H29 SING N N 76 MYM C14 H30 SING N N 77 MYM C14 H31 SING N N 78 MYM N01 H32 SING N N 79 MYM C11 H33 SING N N 80 MYM C11 H34 SING N N 81 MYM C07 H35 SING N N 82 MYM C06 H36 SING N N 83 MYM C06 H37 SING N N 84 MYM C05 H38 SING N N 85 MYM O01 H39 SING N N 86 MYM C23 H40 SING N N 87 MYM C23 H41 SING N N 88 MYM C27 H42 SING N N 89 MYM C29 H43 SING N N 90 MYM C30 H44 SING N N 91 MYM C30 H45 SING N N 92 MYM C31 H46 SING N N 93 MYM C31 H47 SING N N 94 MYM C03 H48 SING N N 95 MYM C03 H49 SING N N 96 MYM C01 H51 SING N N 97 MYM C01 H52 SING N N 98 # # 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 MYM SMILES ACDLabs 12.01 "C(CNC(CCNC(C(C(COP(O)(O)=O)(C)C)O)=O)=O)SC(=O)C1(C)CCCC4(C)C1CC(O)C32C4CC(/C(C2)=C)CC3" MYM InChI InChI 1.03 "InChI=1S/C31H51N2O9PS/c1-19-17-31-11-7-20(19)15-22(31)29(4)9-6-10-30(5,21(29)16-23(31)34)27(38)44-14-13-32-24(35)8-12-33-26(37)25(36)28(2,3)18-42-43(39,40)41/h20-23,25,34,36H,1,6-18H2,2-5H3,(H,32,35)(H,33,37)(H2,39,40,41)/t20-,21-,22-,23+,25-,29+,30+,31+/m0/s1" MYM InChIKey InChI 1.03 PHQDCKXVLPNCFQ-HHFPKWFXSA-N MYM SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]34CC[C@@H](C[C@@H]23)C(=C)C4" MYM SMILES CACTVS 3.385 "CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)[C]1(C)CCC[C]2(C)[CH]1C[CH](O)[C]34CC[CH](C[CH]23)C(=C)C4" MYM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2C[C@H](CC3)C(=C)C4)O)(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O" MYM SMILES "OpenEye OEToolkits" 2.0.7 "CC12CCCC(C1CC(C34C2CC(CC3)C(=C)C4)O)(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O" # _pdbx_chem_comp_identifier.comp_id MYM _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (5beta,7alpha,8alpha,10alpha,12alpha)-7-hydroxyatis-16-ene-18-thioate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MYM "Create component" 2019-04-24 RCSB MYM "Initial release" 2019-07-24 RCSB ##