data_MZD # _chem_comp.id MZD _chem_comp.name "S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (5beta,7alpha,8alpha,10alpha,11alpha,13alpha)-7-hydroxy-11,16-epoxykaurane-18-thioate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H51 N2 O10 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 674.783 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZD _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 6OMQ _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 MZD C10 C1 C 0 1 N N N 45.378 48.776 35.140 9.092 2.160 -0.290 C10 MZD 1 MZD C13 C2 C 0 1 N N N 42.966 47.801 32.250 5.592 0.934 -1.429 C13 MZD 2 MZD C15 C3 C 0 1 N N R 42.280 49.213 30.163 4.931 -1.491 -1.714 C15 MZD 3 MZD C17 C4 C 0 1 N N N 42.423 47.961 29.241 3.591 -1.162 -1.111 C17 MZD 4 MZD C20 C5 C 0 1 N N N 43.941 46.047 26.924 -0.389 -1.961 -0.707 C20 MZD 5 MZD C22 C6 C 0 1 N N N 46.123 46.862 26.240 -2.683 -1.715 0.076 C22 MZD 6 MZD C24 C7 C 0 1 N N N 46.751 47.388 23.861 -5.082 -1.704 0.703 C24 MZD 7 MZD C26 C8 C 0 1 N N N 46.884 44.924 23.466 -7.376 -1.459 1.486 C26 MZD 8 MZD O35 O1 O 0 1 N N N 51.401 41.494 20.149 -8.933 1.592 -2.658 O35 MZD 9 MZD P34 P1 P 0 1 N N N 50.347 40.448 20.226 -10.106 1.955 -1.617 P34 MZD 10 MZD O36 O2 O 0 1 N N N 50.351 39.521 21.388 -10.526 3.498 -1.799 O36 MZD 11 MZD O37 O3 O 0 1 N N N 49.709 39.995 18.962 -11.279 1.090 -1.873 O37 MZD 12 MZD O33 O4 O 0 1 N N N 49.108 41.463 20.701 -9.582 1.716 -0.113 O33 MZD 13 MZD C32 C9 C 0 1 N N N 49.142 42.187 21.907 -9.232 0.426 0.393 C32 MZD 14 MZD C29 C10 C 0 1 N N N 48.019 43.251 21.857 -8.776 0.556 1.848 C29 MZD 15 MZD C30 C11 C 0 1 N N N 48.437 44.438 20.958 -7.559 1.480 1.921 C30 MZD 16 MZD C31 C12 C 0 1 N N N 46.719 42.627 21.305 -9.913 1.143 2.688 C31 MZD 17 MZD C27 C13 C 0 1 N N R 47.845 43.724 23.335 -8.402 -0.825 2.390 C27 MZD 18 MZD O28 O5 O 0 1 N N N 49.145 44.102 23.882 -9.568 -1.650 2.439 O28 MZD 19 MZD O38 O6 O 0 1 N N N 45.666 44.762 23.331 -7.697 -2.364 0.746 O38 MZD 20 MZD N25 N1 N 0 1 N N N 47.486 46.130 23.692 -6.102 -1.019 1.500 N25 MZD 21 MZD C23 C14 C 0 1 N N N 46.987 47.780 25.315 -3.733 -1.010 0.896 C23 MZD 22 MZD O39 O7 O 0 1 N N N 46.640 46.062 27.026 -2.985 -2.678 -0.597 O39 MZD 23 MZD N21 N2 N 0 1 N N N 44.803 46.855 26.043 -1.409 -1.275 0.090 N21 MZD 24 MZD C19 C15 C 0 1 N N N 42.510 46.605 26.757 0.961 -1.266 -0.515 C19 MZD 25 MZD S18 S1 S 0 1 N N N 42.420 48.325 27.467 2.221 -2.113 -1.500 S18 MZD 26 MZD O40 O8 O 0 1 N N N 42.471 46.813 29.680 3.481 -0.222 -0.351 O40 MZD 27 MZD C16 C16 C 0 1 N N N 40.805 49.270 30.596 4.769 -1.384 -3.251 C16 MZD 28 MZD C41 C17 C 0 1 N N N 42.536 50.508 29.411 5.288 -2.947 -1.422 C41 MZD 29 MZD C42 C18 C 0 1 N N N 44.062 50.759 29.207 5.843 -3.141 -0.018 C42 MZD 30 MZD C43 C19 C 0 1 N N N 44.768 50.787 30.545 7.048 -2.230 0.201 C43 MZD 31 MZD C44 C20 C 0 1 N N R 44.741 49.369 31.242 6.611 -0.760 0.097 C44 MZD 32 MZD C45 C21 C 0 1 N N N 45.449 48.272 30.403 5.600 -0.472 1.200 C45 MZD 33 MZD C07 C22 C 0 1 N N S 45.360 49.531 32.713 7.847 0.116 0.232 C07 MZD 34 MZD C14 C23 C 0 1 N N S 43.212 49.089 31.488 6.017 -0.528 -1.291 C14 MZD 35 MZD C11 C24 C 0 1 N N R 43.527 47.965 33.698 6.858 1.803 -1.405 C11 MZD 36 MZD O12 O9 O 0 1 N N N 43.443 46.657 34.413 6.486 3.180 -1.500 O12 MZD 37 MZD C08 C25 C 0 1 N N R 44.997 48.338 33.698 7.652 1.573 -0.147 C08 MZD 38 MZD C02 C26 C 0 1 N N S 46.874 49.039 34.988 9.583 2.007 1.179 C02 MZD 39 MZD C01 C27 C 0 1 N N N 47.527 49.018 36.364 10.749 2.936 1.531 C01 MZD 40 MZD O06 O10 O 0 1 N N N 47.148 50.325 34.230 9.906 0.601 1.331 O06 MZD 41 MZD C05 C28 C 0 1 N N S 46.901 49.884 32.848 8.614 -0.052 1.539 C05 MZD 42 MZD C04 C29 C 0 1 N N N 47.828 48.683 32.785 8.054 0.841 2.671 C04 MZD 43 MZD C03 C30 C 0 1 N N S 47.283 47.900 33.982 8.318 2.251 2.057 C03 MZD 44 MZD C09 C31 C 0 1 N N N 45.968 47.166 33.585 7.146 2.415 1.041 C09 MZD 45 MZD H1 H1 H 0 1 N N N 44.838 49.686 35.440 9.681 1.560 -0.980 H1 MZD 46 MZD H2 H2 H 0 1 N N N 45.182 47.976 35.869 9.049 3.204 -0.595 H2 MZD 47 MZD H3 H3 H 0 1 N N N 41.886 47.595 32.292 5.086 1.092 -2.384 H3 MZD 48 MZD H4 H4 H 0 1 N N N 43.478 46.968 31.746 4.930 1.237 -0.626 H4 MZD 49 MZD H5 H5 H 0 1 N N N 43.975 44.989 26.625 -0.313 -2.999 -0.385 H5 MZD 50 MZD H6 H6 H 0 1 N N N 44.268 46.143 27.970 -0.668 -1.927 -1.761 H6 MZD 51 MZD H7 H7 H 0 1 N N N 47.142 48.160 23.182 -5.006 -2.743 1.025 H7 MZD 52 MZD H8 H8 H 0 1 N N N 45.678 47.240 23.668 -5.361 -1.671 -0.350 H8 MZD 53 MZD H9 H9 H 0 1 N N N 51.531 41.747 19.243 -8.131 2.121 -2.548 H9 MZD 54 MZD H10 H10 H 0 1 N N N 49.916 38.711 21.149 -10.853 3.715 -2.683 H10 MZD 55 MZD H11 H11 H 0 1 N N N 48.975 41.507 22.755 -10.100 -0.232 0.341 H11 MZD 56 MZD H12 H12 H 0 1 N N N 50.119 42.680 22.019 -8.423 0.008 -0.205 H12 MZD 57 MZD H13 H13 H 0 1 N N N 49.363 44.886 21.348 -7.855 2.493 1.652 H13 MZD 58 MZD H14 H14 H 0 1 N N N 48.607 44.079 19.932 -7.159 1.474 2.934 H14 MZD 59 MZD H15 H15 H 0 1 N N N 47.638 45.194 20.954 -6.795 1.129 1.227 H15 MZD 60 MZD H16 H16 H 0 1 N N N 46.418 41.782 21.942 -10.760 0.458 2.682 H16 MZD 61 MZD H17 H17 H 0 1 N N N 45.922 43.385 21.301 -9.570 1.288 3.712 H17 MZD 62 MZD H18 H18 H 0 1 N N N 46.891 42.270 20.279 -10.217 2.102 2.268 H18 MZD 63 MZD H19 H19 H 0 1 N N N 47.433 42.886 23.916 -7.988 -0.721 3.393 H19 MZD 64 MZD H20 H20 H 0 1 N N N 49.039 44.390 24.781 -9.990 -1.785 1.580 H20 MZD 65 MZD H21 H21 H 0 1 N N N 48.484 46.156 23.745 -5.861 -0.249 2.038 H21 MZD 66 MZD H22 H22 H 0 1 N N N 48.051 47.654 25.562 -3.454 -1.044 1.949 H22 MZD 67 MZD H23 H23 H 0 1 N N N 46.697 48.831 25.465 -3.809 0.028 0.573 H23 MZD 68 MZD H24 H24 H 0 1 N N N 44.402 47.394 25.303 -1.168 -0.505 0.628 H24 MZD 69 MZD H25 H25 H 0 1 N N N 42.252 46.637 25.688 0.884 -0.228 -0.837 H25 MZD 70 MZD H26 H26 H 0 1 N N N 41.799 45.953 27.286 1.239 -1.300 0.539 H26 MZD 71 MZD H27 H27 H 0 1 N N N 40.648 50.139 31.252 5.711 -1.642 -3.735 H27 MZD 72 MZD H28 H28 H 0 1 N N N 40.165 49.362 29.706 3.990 -2.070 -3.583 H28 MZD 73 MZD H29 H29 H 0 1 N N N 40.547 48.349 31.140 4.492 -0.364 -3.517 H29 MZD 74 MZD H30 H30 H 0 1 N N N 42.110 51.344 29.984 4.387 -3.561 -1.541 H30 MZD 75 MZD H31 H31 H 0 1 N N N 42.048 50.452 28.427 6.026 -3.287 -2.156 H31 MZD 76 MZD H32 H32 H 0 1 N N N 44.484 49.952 28.590 5.075 -2.969 0.729 H32 MZD 77 MZD H33 H33 H 0 1 N N N 44.207 51.724 28.699 6.176 -4.185 0.085 H33 MZD 78 MZD H34 H34 H 0 1 N N N 45.814 51.090 30.391 7.469 -2.411 1.189 H34 MZD 79 MZD H35 H35 H 0 1 N N N 44.267 51.516 31.199 7.802 -2.431 -0.560 H35 MZD 80 MZD H36 H36 H 0 1 N N N 45.398 47.312 30.937 6.061 -0.654 2.171 H36 MZD 81 MZD H37 H37 H 0 1 N N N 44.949 48.176 29.428 5.281 0.568 1.138 H37 MZD 82 MZD H38 H38 H 0 1 N N N 46.502 48.551 30.249 4.735 -1.125 1.080 H38 MZD 83 MZD H39 H39 H 0 1 N N N 44.839 50.404 33.134 8.552 -0.282 -0.552 H39 MZD 84 MZD H40 H40 H 0 1 N N N 42.871 49.900 32.149 6.862 -0.666 -2.009 H40 MZD 85 MZD H41 H41 H 0 1 N N N 42.944 48.731 34.231 7.478 1.545 -2.269 H41 MZD 86 MZD H42 H42 H 0 1 N N N 43.784 46.755 35.294 6.001 3.402 -2.306 H42 MZD 87 MZD H43 H43 H 0 1 N N N 47.154 49.864 36.960 10.447 3.972 1.378 H43 MZD 88 MZD H44 H44 H 0 1 N N N 47.281 48.074 36.872 11.028 2.789 2.574 H44 MZD 89 MZD H45 H45 H 0 1 N N N 48.618 49.101 36.253 11.601 2.707 0.891 H45 MZD 90 MZD H46 H46 H 0 1 N N N 47.186 50.650 32.112 8.736 -1.093 1.836 H46 MZD 91 MZD H47 H47 H 0 1 N N N 47.719 48.126 31.843 7.009 0.683 2.893 H47 MZD 92 MZD H48 H48 H 0 1 N N N 48.882 48.967 32.923 8.645 0.713 3.591 H48 MZD 93 MZD H49 H49 H 0 1 N N N 48.027 47.216 34.415 8.414 3.058 2.780 H49 MZD 94 MZD H50 H50 H 0 1 N N N 45.720 46.356 34.286 7.040 3.469 0.756 H50 MZD 95 MZD H51 H51 H 0 1 N N N 46.013 46.764 32.562 6.209 2.050 1.447 H51 MZD 96 # # 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 MZD O37 P34 DOUB N N 1 MZD O35 P34 SING N N 2 MZD P34 O33 SING N N 3 MZD P34 O36 SING N N 4 MZD O33 C32 SING N N 5 MZD C30 C29 SING N N 6 MZD C31 C29 SING N N 7 MZD C29 C32 SING N N 8 MZD C29 C27 SING N N 9 MZD O38 C26 DOUB N N 10 MZD C27 C26 SING N N 11 MZD C27 O28 SING N N 12 MZD C26 N25 SING N N 13 MZD N25 C24 SING N N 14 MZD C24 C23 SING N N 15 MZD C23 C22 SING N N 16 MZD N21 C22 SING N N 17 MZD N21 C20 SING N N 18 MZD C22 O39 DOUB N N 19 MZD C19 C20 SING N N 20 MZD C19 S18 SING N N 21 MZD S18 C17 SING N N 22 MZD C42 C41 SING N N 23 MZD C42 C43 SING N N 24 MZD C17 O40 DOUB N N 25 MZD C17 C15 SING N N 26 MZD C41 C15 SING N N 27 MZD C15 C16 SING N N 28 MZD C15 C14 SING N N 29 MZD C45 C44 SING N N 30 MZD C43 C44 SING N N 31 MZD C44 C14 SING N N 32 MZD C44 C07 SING N N 33 MZD C14 C13 SING N N 34 MZD C13 C11 SING N N 35 MZD C07 C05 SING N N 36 MZD C07 C08 SING N N 37 MZD C04 C05 SING N N 38 MZD C04 C03 SING N N 39 MZD C05 O06 SING N N 40 MZD C09 C08 SING N N 41 MZD C09 C03 SING N N 42 MZD C11 C08 SING N N 43 MZD C11 O12 SING N N 44 MZD C08 C10 SING N N 45 MZD C03 C02 SING N N 46 MZD O06 C02 SING N N 47 MZD C02 C10 SING N N 48 MZD C02 C01 SING N N 49 MZD C10 H1 SING N N 50 MZD C10 H2 SING N N 51 MZD C13 H3 SING N N 52 MZD C13 H4 SING N N 53 MZD C20 H5 SING N N 54 MZD C20 H6 SING N N 55 MZD C24 H7 SING N N 56 MZD C24 H8 SING N N 57 MZD O35 H9 SING N N 58 MZD O36 H10 SING N N 59 MZD C32 H11 SING N N 60 MZD C32 H12 SING N N 61 MZD C30 H13 SING N N 62 MZD C30 H14 SING N N 63 MZD C30 H15 SING N N 64 MZD C31 H16 SING N N 65 MZD C31 H17 SING N N 66 MZD C31 H18 SING N N 67 MZD C27 H19 SING N N 68 MZD O28 H20 SING N N 69 MZD N25 H21 SING N N 70 MZD C23 H22 SING N N 71 MZD C23 H23 SING N N 72 MZD N21 H24 SING N N 73 MZD C19 H25 SING N N 74 MZD C19 H26 SING N N 75 MZD C16 H27 SING N N 76 MZD C16 H28 SING N N 77 MZD C16 H29 SING N N 78 MZD C41 H30 SING N N 79 MZD C41 H31 SING N N 80 MZD C42 H32 SING N N 81 MZD C42 H33 SING N N 82 MZD C43 H34 SING N N 83 MZD C43 H35 SING N N 84 MZD C45 H36 SING N N 85 MZD C45 H37 SING N N 86 MZD C45 H38 SING N N 87 MZD C07 H39 SING N N 88 MZD C14 H40 SING N N 89 MZD C11 H41 SING N N 90 MZD O12 H42 SING N N 91 MZD C01 H43 SING N N 92 MZD C01 H44 SING N N 93 MZD C01 H45 SING N N 94 MZD C05 H46 SING N N 95 MZD C04 H47 SING N N 96 MZD C04 H48 SING N N 97 MZD C03 H49 SING N N 98 MZD C09 H50 SING N N 99 MZD C09 H51 SING N N 100 # # 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 MZD SMILES ACDLabs 12.01 "C3C15C(C2(CCCC(C)(C2CC1O)C(=O)SCCNC(=O)CCNC(C(C(COP(O)(O)=O)(C)C)O)=O)C)C4OC3(C)C(C4)C5" MZD InChI InChI 1.03 "InChI=1S/C31H51N2O10PS/c1-27(2,17-42-44(39,40)41)24(36)25(37)33-10-7-22(35)32-11-12-45-26(38)29(4)9-6-8-28(3)20(29)14-21(34)31-15-18-13-19(23(28)31)43-30(18,5)16-31/h18-21,23-24,34,36H,6-17H2,1-5H3,(H,32,35)(H,33,37)(H2,39,40,41)/t18-,19+,20+,21-,23+,24+,28-,29-,30+,31+/m1/s1" MZD InChIKey InChI 1.03 WNJOABVUVJTUCG-HDNPFTGKSA-N MZD 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@]34C[C@H]5C[C@H](O[C@@]5(C)C3)[C@@H]24" MZD 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]34C[CH]5C[CH](O[C]5(C)C3)[CH]24" MZD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2[C@@H]5C[C@H](C3)[C@](C4)(O5)C)O)(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O" MZD SMILES "OpenEye OEToolkits" 2.0.7 "CC12CCCC(C1CC(C34C2C5CC(C3)C(C4)(O5)C)O)(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O" # _pdbx_chem_comp_identifier.comp_id MZD _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,11alpha,13alpha)-7-hydroxy-11,16-epoxykaurane-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 MZD "Create component" 2019-04-24 RCSB MZD "Initial release" 2019-07-24 RCSB ##